CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11613_p7_t0 (9322)

Formula C₄₉H₅₅N₈O₈

MW 884.02

InChIKey FHCUMDQMBHQXKK-OMWLPIKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 120

Number_Heavy_Atoms 65

Number_Rings 9

Number_Bonds 128

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 16

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 6.42

logP 8.6033

PSA 196

MR 252.507

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.44391

PM7_Total_Energy_ev -10607.29952

PM7_Electronic_Energy_ev -133409.27847

PM7_Dipole_Debye 27.13223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -3.472

PM7_COSMO_Area_square_ang 822.56

PM7_COSMO_Volue_cubic_ang 1055.07

PM7_Electron_Affinity_ev 3.472

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 6.44

PM7_Global_Hardness_ev 3.22

PM7_Global_Softness_ev 0.3105590062111801

PM7_Chemical_Potential_ev -6.692

PM7_Electronigativity_ev 6.692

PM7_Back_Donation_Energy_ev -0.805

PM7_Electrophilicity_ev 6.953860869565218

OPENEYE_Name methyl ~{N}-[(1~{R})-2-[(2~{S},4~{S})-2-[5-[6-[(2~{S},5~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1~{H}-imidazol-3-ium-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate

SMILES c1ccc(cc1)C(C(=O)N2CC(CC2c3[nH+]cc([nH]3)c4ccc-5c(c4)COc6c5cc7ccc8c(c7c6)[nH]c(n8)C9CCC(N9C(=O)C(C(C)C)NC(=O)OC)C)COC)NC(=O)OC

Canonical_SMILES COC[C@H]1C[C@H](N(C1)C(=O)[C@@H](c1ccccc1)NC(=O)OC)c1[nH]cc([nH]1)c1ccc2c(c1)COc1c2cc2ccc3c(c2c1)[nH]c(n3)[C@@H]1CC[C@@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C

InChI 1/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/p+1/fC49H55N8O8/h50,52-55H/q+1

InChI_3D 1S/C49H55N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42,50,52H,12,17-18,23-25H2,1-6H3,(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1

AuxInfo 1/1/N:41,42,40,45,44,43,1,2,3,7,8,33,5,4,6,9,32,34,12,10,11,13,35,46,31,49,39,38,20,14,16,19,17,15,18,21,24,37,36,23,48,47,22,25,26,27,28,30,29,50,51,53,52,57,56,54,55,58,59,61,60,65,64,63,62/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;;;;s4d10;d11s14;s5d12;s6;s10s17;s12d17;d7s8;s9;s15d21;s11d18;d13s16;;;;;;;s19;;s32;;;s25s34;s26s32;s34s35;s33;s39;;;;;;s38;s20s27;s28;s41s42s48;s13d25;s21d26;s22s26;s24s25;s27s35s36;s28s37s39;s29s47;s30s48;d27;d28;d29;d30;s23s31;s29s43;s30s44;s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s48;s49;s52;s53;s56;s57;s50;/rC:-10.1032,1.6154,0;-9.4345,2.359,0;-9.799,.6627,0;5.2418,.9866,0;.8742,-.5046,0;1.7412,-.0032,0;-8.4517,2.1478,0;-8.8163,.4515,0;6.115,1.4934,0;3.4877,.9939,0;3.4958,3.0134,0;.0038,1.0052,0;-.9703,-1.4931,0;4.3599,1.4938,0;4.3666,2.5046,0;;1.7427,.9968,0;2.6162,1.4983,0;.8743,1.5037,0;-8.1376,1.193,0;6.1148,2.5014,0;5.2386,3.0109,0;2.622,2.511,0;-.8669,-.4984,0;-2.4516,-.8328,0;6.9944,4.025,0;-5.449,.6152,0;10.7055,5.1733,0;-5.2648,2.1098,0;12.4755,3.5611,0;.8701,2.5181,0;7.4535,5.8901,0;7.8129,6.8249,0;-4.1901,-1.6496,0;-5.7329,-1.1491,0;-4.192,-.6497,0;8.2318,5.2624,0;-5.1428,-1.9584,0;8.8132,6.7743,0;10.5416,7.0489,0;10.0261,3.0429,0;11.1685,2.2092,0;-4.103,3.3944,0;14.0912,2.9369,0;-8.3888,-3.8363,0;-6.6576,-2.8348,0;-6.4267,.8253,0;10.8598,4.1852,0;11.0141,3.1972,0;-1.9501,-1.6999,0;6.9944,3.0093,0;5.2351,4.025,0;-1.7787,-.0871,0;-5.1422,-.3366,0;9.073,5.8039,0;-6.2166,1.803,0;11.8478,4.3396,0;-4.7782,1.3568,0;11.4839,5.8009,0;-4.5232,1.439,0;12.1151,2.6283,0;1.7492,3.0202,0;-5.0547,3.0875,0;13.4635,3.7154,0;-7.5232,-3.3355,0;-10.592,1.7205,0;-9.5886,2.8347,0;-10.135,.2924,0;5.2428,.4866,0;.8744,-1.0046,0;2.1741,-.2534,0;-8.1174,2.5196,0;-8.6643,-.0248,0;6.5483,1.2439,0;3.4866,.4939,0;3.4975,3.5134,0;-.4283,1.2568,0;-.5987,-1.8277,0;.3778,2.4307,0;.6999,2.9882,0;7.0079,6.117,0;7.1816,5.4705,0;7.8907,7.3188,0;7.33,6.9542,0;-4.0861,-2.1387,0;-3.6929,-1.5969,0;-6.1046,-.8147,0;-6.1041,-1.4841,0;-4.087,-.1608,0;8.5457,4.8732,0;-4.9394,-2.4152,0;8.7865,7.2736,0;10.62,6.5551,0;10.4631,7.5427,0;11.0354,7.1273,0;9.9489,3.5369,0;10.1033,2.5489,0;9.5321,2.9657,0;10.6744,2.132,0;11.6625,2.2864,0;11.2456,1.7152,0;-4.2564,3.8703,0;-3.9495,2.9185,0;-3.6271,3.5478,0;14.4804,3.2508,0;13.7019,2.6231,0;14.405,2.5477,0;-8.6392,-3.4035,0;-8.1384,-4.2691,0;-8.8216,-4.0867,0;-6.908,-2.402,0;-6.4072,-3.2675,0;-6.5318,.3364,0;10.3658,4.1081,0;11.5081,3.2744,0;4.8809,4.3779,0;-1.8812,.4023,0;-6.5874,2.1384,0;12.028,4.806,0;-2.1536,-2.1566,0;

Duplicates DB11613_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p7_t0.sdf

Formula	C₄₉H₅₅N₈O₈
MW	884.02
InChIKey	FHCUMDQMBHQXKK-OMWLPIKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	120
Number_Heavy_Atoms	65
Number_Rings	9
Number_Bonds	128
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	16
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	6.42
logP	8.6033
PSA	196
MR	252.507
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.44391
PM7_Total_Energy_ev	-10607.29952
PM7_Electronic_Energy_ev	-133409.27847
PM7_Dipole_Debye	27.13223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-3.472
PM7_COSMO_Area_square_ang	822.56
PM7_COSMO_Volue_cubic_ang	1055.07
PM7_Electron_Affinity_ev	3.472
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	6.44
PM7_Global_Hardness_ev	3.22
PM7_Global_Softness_ev	0.3105590062111801
PM7_Chemical_Potential_ev	-6.692
PM7_Electronigativity_ev	6.692
PM7_Back_Donation_Energy_ev	-0.805
PM7_Electrophilicity_ev	6.953860869565218
OPENEYE_Name	methyl ~{N}-[(1~{R})-2-[(2~{S},4~{S})-2-[5-[6-[(2~{S},5~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1~{H}-imidazol-3-ium-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
SMILES	c1ccc(cc1)C(C(=O)N2CC(CC2c3[nH+]cc([nH]3)c4ccc-5c(c4)COc6c5cc7ccc8c(c7c6)[nH]c(n8)C9CCC(N9C(=O)C(C(C)C)NC(=O)OC)C)COC)NC(=O)OC
Canonical_SMILES	COC[C@H]1C[C@H](N(C1)C(=O)[C@@H](c1ccccc1)NC(=O)OC)c1[nH]cc([nH]1)c1ccc2c(c1)COc1c2cc2ccc3c(c2c1)[nH]c(n3)[C@@H]1CC[C@@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C
InChI	1/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/p+1/fC49H55N8O8/h50,52-55H/q+1
InChI_3D	1S/C49H55N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42,50,52H,12,17-18,23-25H2,1-6H3,(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
AuxInfo	1/1/N:41,42,40,45,44,43,1,2,3,7,8,33,5,4,6,9,32,34,12,10,11,13,35,46,31,49,39,38,20,14,16,19,17,15,18,21,24,37,36,23,48,47,22,25,26,27,28,30,29,50,51,53,52,57,56,54,55,58,59,61,60,65,64,63,62/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;;;;s4d10;d11s14;s5d12;s6;s10s17;s12d17;d7s8;s9;s15d21;s11d18;d13s16;;;;;;;s19;;s32;;;s25s34;s26s32;s34s35;s33;s39;;;;;;s38;s20s27;s28;s41s42s48;s13d25;s21d26;s22s26;s24s25;s27s35s36;s28s37s39;s29s47;s30s48;d27;d28;d29;d30;s23s31;s29s43;s30s44;s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s48;s49;s52;s53;s56;s57;s50;/rC:-10.1032,1.6154,0;-9.4345,2.359,0;-9.799,.6627,0;5.2418,.9866,0;.8742,-.5046,0;1.7412,-.0032,0;-8.4517,2.1478,0;-8.8163,.4515,0;6.115,1.4934,0;3.4877,.9939,0;3.4958,3.0134,0;.0038,1.0052,0;-.9703,-1.4931,0;4.3599,1.4938,0;4.3666,2.5046,0;;1.7427,.9968,0;2.6162,1.4983,0;.8743,1.5037,0;-8.1376,1.193,0;6.1148,2.5014,0;5.2386,3.0109,0;2.622,2.511,0;-.8669,-.4984,0;-2.4516,-.8328,0;6.9944,4.025,0;-5.449,.6152,0;10.7055,5.1733,0;-5.2648,2.1098,0;12.4755,3.5611,0;.8701,2.5181,0;7.4535,5.8901,0;7.8129,6.8249,0;-4.1901,-1.6496,0;-5.7329,-1.1491,0;-4.192,-.6497,0;8.2318,5.2624,0;-5.1428,-1.9584,0;8.8132,6.7743,0;10.5416,7.0489,0;10.0261,3.0429,0;11.1685,2.2092,0;-4.103,3.3944,0;14.0912,2.9369,0;-8.3888,-3.8363,0;-6.6576,-2.8348,0;-6.4267,.8253,0;10.8598,4.1852,0;11.0141,3.1972,0;-1.9501,-1.6999,0;6.9944,3.0093,0;5.2351,4.025,0;-1.7787,-.0871,0;-5.1422,-.3366,0;9.073,5.8039,0;-6.2166,1.803,0;11.8478,4.3396,0;-4.7782,1.3568,0;11.4839,5.8009,0;-4.5232,1.439,0;12.1151,2.6283,0;1.7492,3.0202,0;-5.0547,3.0875,0;13.4635,3.7154,0;-7.5232,-3.3355,0;-10.592,1.7205,0;-9.5886,2.8347,0;-10.135,.2924,0;5.2428,.4866,0;.8744,-1.0046,0;2.1741,-.2534,0;-8.1174,2.5196,0;-8.6643,-.0248,0;6.5483,1.2439,0;3.4866,.4939,0;3.4975,3.5134,0;-.4283,1.2568,0;-.5987,-1.8277,0;.3778,2.4307,0;.6999,2.9882,0;7.0079,6.117,0;7.1816,5.4705,0;7.8907,7.3188,0;7.33,6.9542,0;-4.0861,-2.1387,0;-3.6929,-1.5969,0;-6.1046,-.8147,0;-6.1041,-1.4841,0;-4.087,-.1608,0;8.5457,4.8732,0;-4.9394,-2.4152,0;8.7865,7.2736,0;10.62,6.5551,0;10.4631,7.5427,0;11.0354,7.1273,0;9.9489,3.5369,0;10.1033,2.5489,0;9.5321,2.9657,0;10.6744,2.132,0;11.6625,2.2864,0;11.2456,1.7152,0;-4.2564,3.8703,0;-3.9495,2.9185,0;-3.6271,3.5478,0;14.4804,3.2508,0;13.7019,2.6231,0;14.405,2.5477,0;-8.6392,-3.4035,0;-8.1384,-4.2691,0;-8.8216,-4.0867,0;-6.908,-2.402,0;-6.4072,-3.2675,0;-6.5318,.3364,0;10.3658,4.1081,0;11.5081,3.2744,0;4.8809,4.3779,0;-1.8812,.4023,0;-6.5874,2.1384,0;12.028,4.806,0;-2.1536,-2.1566,0;
Duplicates	DB11613_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p7_t0.sdf