CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11641_p7 (9342)

Formula C₄₅H₅₆F₂N₄O₈

MW 818.96

InChIKey NMDYYWFGPIMTKO-VLRHFRPZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 115

Number_Heavy_Atoms 59

Number_Rings 9

Number_Bonds 123

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.4

logP 5.4479

PSA 136.27

MR 228.583

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.7635

PM7_Total_Energy_ev -10306.53806

PM7_Electronic_Energy_ev -144208.31314

PM7_Dipole_Debye 10.495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.705

PM7_LUMO_Energy_ev -5.061

PM7_COSMO_Area_square_ang 635.41

PM7_COSMO_Volue_cubic_ang 969.59

PM7_Electron_Affinity_ev 5.061

PM7_Ionization_Energy_ev 12.705

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -8.883

PM7_Electronigativity_ev 8.883

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 10.322826923076923

OPENEYE_Name methyl (1~{S},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-4-[(1~{R},12~{S},14~{S},16~{R})-16-(1,1-difluoroethyl)-12-methoxycarbonyl-10-aza-1-azoniatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(CC4CC(C[NH+](C3)C4)C(C)(F)F)(c5cc6c(cc5OC)N(C7C68CC[NH+]9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC

Canonical_SMILES COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@H+](Cc5c1[nH]c1c5cccc1)C[C@@H](C2)C(F)(F)C)C(=O)OC)CC[N@H+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1

InChI 1/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/p+2/fC45H56F2N4O8/h50-51H/q+2

InChI_3D 1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/p+2/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1

AuxInfo 1/1/N:38,37,39,40,41,42,43,44,1,2,15,3,4,16,22,21,25,23,5,6,24,26,27,20,19,28,29,7,10,8,9,11,12,13,14,30,31,32,17,18,45,35,34,33,36,58,59,46,47,48,49,52,50,51,53,54,55,56,57/E:(46,47)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;;s22;;;s23s24s26;s23s27;;;;s9s14s17s24;s8s22s30s31;s16s30s32;s18s31s32;s19;;;;;;;s35s38;s29s39;s11s14;s12s31s40;s20s26s27;s21s25s30;d17;d18;d19;s36;s13s41;s17s42;s18s43;s19s32;s45;s45;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s46;s53;s48;s49;/rC:2.2557,2.892,0;2.4632,1.8572,0;1.2555,3.2268,0;1.6705,1.1571,0;-1.4224,-1.0206,0;.586,-.8206,0;.4676,2.5335,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.5845,2.6596,0;.6749,1.4989,0;.1728,-1.7353,0;;-1.0274,1.6959,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-2.657,.5486,0;.7982,-4.168,0;1.0385,-6.0133,0;-.9669,3.6583,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-4.0535,3.4569,0;-2.9875,1.7561,0;-2.532,-1.827,0;-2.2863,2.9868,0;-2.7629,4.7494,0;-3.3032,2.7049,0;-3.7822,4.4806,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-6.5218,4.7189,0;2.281,-3.0462,0;.1404,2.4068,0;-4.2772,-.0637,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-5.5256,4.6322,0;-.2478,.9771,0;.5732,-2.6641,0;-2.0136,4.0017,0;-2.7918,-2.8076,0;-2.3034,-.3869,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;.7227,1.5938,0;-3.6438,.7101,0;1.436,-4.9382,0;.0524,-6.1794,0;-5.6123,3.636,0;-5.4389,5.6285,0;2.6307,3.2228,0;2.937,1.6977,0;1.1565,3.7169,0;1.7681,.6667,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-.4716,3.7271,0;-.9222,4.1563,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.507,3.6676,0;-4.3403,3.0473,0;-3.4862,1.7195,0;-3.0744,1.2637,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-2.2399,2.489,0;-1.7881,2.9445,0;-2.3532,5.0359,0;-2.9732,5.203,0;-3.7288,2.4424,0;-3.8249,4.9787,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.211,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-6.5652,4.2208,0;-6.4785,5.217,0;-7.0199,4.7622,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;.5469,2.6979,0;-.2661,2.1157,0;-.1507,2.8133,0;-3.8902,-.3804,0;-4.5938,-.4507,0;-4.6641,.2529,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-.3052,.4804,0;.639,-5.3681,0;-1.752,4.4278,0;-2.7936,-3.3076,0;

Duplicates DB11641_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11641_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11641_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11641_p7.sdf

Formula	C₄₅H₅₆F₂N₄O₈
MW	818.96
InChIKey	NMDYYWFGPIMTKO-VLRHFRPZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	115
Number_Heavy_Atoms	59
Number_Rings	9
Number_Bonds	123
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.4
logP	5.4479
PSA	136.27
MR	228.583
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.7635
PM7_Total_Energy_ev	-10306.53806
PM7_Electronic_Energy_ev	-144208.31314
PM7_Dipole_Debye	10.495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.705
PM7_LUMO_Energy_ev	-5.061
PM7_COSMO_Area_square_ang	635.41
PM7_COSMO_Volue_cubic_ang	969.59
PM7_Electron_Affinity_ev	5.061
PM7_Ionization_Energy_ev	12.705
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-8.883
PM7_Electronigativity_ev	8.883
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	10.322826923076923
OPENEYE_Name	methyl (1~{S},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-4-[(1~{R},12~{S},14~{S},16~{R})-16-(1,1-difluoroethyl)-12-methoxycarbonyl-10-aza-1-azoniatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(CC4CC(C[NH+](C3)C4)C(C)(F)F)(c5cc6c(cc5OC)N(C7C68CC[NH+]9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC
Canonical_SMILES	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@H+](Cc5c1[nH]c1c5cccc1)C[C@@H](C2)C(F)(F)C)C(=O)OC)CC[N@H+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
InChI	1/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/p+2/fC45H56F2N4O8/h50-51H/q+2
InChI_3D	1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/p+2/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1
AuxInfo	1/1/N:38,37,39,40,41,42,43,44,1,2,15,3,4,16,22,21,25,23,5,6,24,26,27,20,19,28,29,7,10,8,9,11,12,13,14,30,31,32,17,18,45,35,34,33,36,58,59,46,47,48,49,52,50,51,53,54,55,56,57/E:(46,47)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;;s22;;;s23s24s26;s23s27;;;;s9s14s17s24;s8s22s30s31;s16s30s32;s18s31s32;s19;;;;;;;s35s38;s29s39;s11s14;s12s31s40;s20s26s27;s21s25s30;d17;d18;d19;s36;s13s41;s17s42;s18s43;s19s32;s45;s45;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s46;s53;s48;s49;/rC:2.2557,2.892,0;2.4632,1.8572,0;1.2555,3.2268,0;1.6705,1.1571,0;-1.4224,-1.0206,0;.586,-.8206,0;.4676,2.5335,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.5845,2.6596,0;.6749,1.4989,0;.1728,-1.7353,0;;-1.0274,1.6959,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-2.657,.5486,0;.7982,-4.168,0;1.0385,-6.0133,0;-.9669,3.6583,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-4.0535,3.4569,0;-2.9875,1.7561,0;-2.532,-1.827,0;-2.2863,2.9868,0;-2.7629,4.7494,0;-3.3032,2.7049,0;-3.7822,4.4806,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-6.5218,4.7189,0;2.281,-3.0462,0;.1404,2.4068,0;-4.2772,-.0637,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-5.5256,4.6322,0;-.2478,.9771,0;.5732,-2.6641,0;-2.0136,4.0017,0;-2.7918,-2.8076,0;-2.3034,-.3869,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;.7227,1.5938,0;-3.6438,.7101,0;1.436,-4.9382,0;.0524,-6.1794,0;-5.6123,3.636,0;-5.4389,5.6285,0;2.6307,3.2228,0;2.937,1.6977,0;1.1565,3.7169,0;1.7681,.6667,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-.4716,3.7271,0;-.9222,4.1563,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.507,3.6676,0;-4.3403,3.0473,0;-3.4862,1.7195,0;-3.0744,1.2637,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-2.2399,2.489,0;-1.7881,2.9445,0;-2.3532,5.0359,0;-2.9732,5.203,0;-3.7288,2.4424,0;-3.8249,4.9787,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.211,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-6.5652,4.2208,0;-6.4785,5.217,0;-7.0199,4.7622,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;.5469,2.6979,0;-.2661,2.1157,0;-.1507,2.8133,0;-3.8902,-.3804,0;-4.5938,-.4507,0;-4.6641,.2529,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-.3052,.4804,0;.639,-5.3681,0;-1.752,4.4278,0;-2.7936,-3.3076,0;
Duplicates	DB11641_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11641_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11641_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11641_p7.sdf