CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192441_p7 (2534822)

Formula C₄₄H₅₇N₈O₆

MW 793.98

InChIKey BKPFOHPKXHCZNW-DSMKMLSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 115

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 119

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.9

logP 5.2356

PSA 201.84

MR 225.028

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.81211

PM7_Total_Energy_ev -9430.93068

PM7_Electronic_Energy_ev -111834.1873

PM7_Dipole_Debye 17.22525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.685

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 794.96

PM7_COSMO_Volue_cubic_ang 996.71

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 10.685

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -7.148

PM7_Electronigativity_ev 7.148

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 7.222774102346621

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)Cc5cnc[nH]5)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)Cc1cnc[nH]1)C(C)C)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/p+1/fC44H57N8O6/h47-52H,45H2/q+1

InChI_3D 1S/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/p+1/t30-,36+,37-,40-/m0/s1

AuxInfo 1/1/N:33,34,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,38,29,30,39,35,36,37,15,16,44,41,17,18,19,21,31,40,42,20,22,43,23,24,25,26,48,45,46,51,50,52,49,47,53,54,55,56,57,58/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;;d9s10;d11s12;d13;d14s19;d15;;;;;;;;s27;s28;s27s28;;;;s17s19;s18;s21;s22;s38;s23s36;s24s32;s25s37;s26;s33s34s43;s15d16;s16s21;s29s30s39;s23;s22s43;s24s40;s25s41;s26s42;d22;d23;d24;d25;d26;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s48;s48;s49;s50;s51;s52;s47;/rC:5.3736,-2.3745,0;8.043,9.1366,0;5.0306,-3.3139,0;4.736,-1.6041,0;7.1036,9.4795,0;8.2214,8.1526,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;6.3348,8.8319,0;7.4526,7.505,0;1.0767,-3.9997,0;-.2083,-2.4604,0;-1.2959,10.0315,0;-2.9137,9.9175,0;3.3924,-2.7159,0;6.5054,7.8413,0;1.4214,-3.0554,0;.7807,-2.281,0;-1.5389,9.0614,0;-1.9329,4.3047,0;5.6202,5.788,0;3.2707,6.2486,0;.8772,6.1935,0;-1.4722,6.6542,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7412,4.96,0;-3.6461,6.1304,0;-3.7666,4.7213,0;2.4069,-2.8856,0;5.7407,7.197,0;-.4114,7.7231,0;-1.2886,3.54,0;-.6443,2.7752,0;4.9759,6.5527,0;2.506,5.6043,0;.2329,6.9583,0;-2.237,6.0099,0;-3.0018,5.3656,0;-2.146,10.5608,0;-2.5363,8.9867,0;0,2.0104,0;5.28,4.8476,0;-1.5927,5.2451,0;4.2111,5.9084,0;1.8617,6.3691,0;-.5319,6.314,0;-2.9173,4.1292,0;6.6046,5.9635,0;3.0952,7.2331,0;.537,5.2532,0;-1.6478,7.6386,0;1.1236,-1.3417,0;5.8664,-2.2896,0;8.4253,9.4588,0;5.3511,-3.6977,0;4.9096,-1.1352,0;7.0165,9.9719,0;8.6918,7.9832,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;5.8651,9.0034,0;7.5419,7.013,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-.8324,10.2189,0;-3.3989,10.0384,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.419,5.3424,0;2.0633,4.5776,0;1.3588,4.6379,0;-3.2637,6.4525,0;-4.0285,5.8082,0;-3.9682,6.5128,0;-4.0887,5.1037,0;-3.4444,4.3389,0;-4.1489,4.3991,0;2.4918,-3.3784,0;2.322,-2.3929,0;5.4185,7.5794,0;6.0628,6.8146,0;-.029,8.0452,0;-.7938,7.4009,0;-.9062,3.8621,0;-1.671,3.2178,0;-.2619,3.0973,0;-1.0267,2.453,0;4.6537,6.9351,0;2.8281,5.2219,0;.6153,7.2804,0;-2.5591,6.3923,0;-2.6796,4.9832,0;-2.8,8.5618,0;4.7878,4.7598,0;5.6022,4.4652,0;-1.1005,5.3329,0;4.2989,5.4162,0;2.0318,6.8393,0;-.4441,5.8218,0;.3221,2.3928,0;

Duplicates CHEMBL5192441_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p7.sdf

Formula	C₄₄H₅₇N₈O₆
MW	793.98
InChIKey	BKPFOHPKXHCZNW-DSMKMLSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	115
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	119
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.9
logP	5.2356
PSA	201.84
MR	225.028
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.81211
PM7_Total_Energy_ev	-9430.93068
PM7_Electronic_Energy_ev	-111834.1873
PM7_Dipole_Debye	17.22525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.685
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	794.96
PM7_COSMO_Volue_cubic_ang	996.71
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	10.685
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-7.148
PM7_Electronigativity_ev	7.148
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	7.222774102346621
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)Cc5cnc[nH]5)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)Cc1cnc[nH]1)C(C)C)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/p+1/fC44H57N8O6/h47-52H,45H2/q+1
InChI_3D	1S/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/p+1/t30-,36+,37-,40-/m0/s1
AuxInfo	1/1/N:33,34,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,38,29,30,39,35,36,37,15,16,44,41,17,18,19,21,31,40,42,20,22,43,23,24,25,26,48,45,46,51,50,52,49,47,53,54,55,56,57,58/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;;d9s10;d11s12;d13;d14s19;d15;;;;;;;;s27;s28;s27s28;;;;s17s19;s18;s21;s22;s38;s23s36;s24s32;s25s37;s26;s33s34s43;s15d16;s16s21;s29s30s39;s23;s22s43;s24s40;s25s41;s26s42;d22;d23;d24;d25;d26;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s48;s48;s49;s50;s51;s52;s47;/rC:5.3736,-2.3745,0;8.043,9.1366,0;5.0306,-3.3139,0;4.736,-1.6041,0;7.1036,9.4795,0;8.2214,8.1526,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;6.3348,8.8319,0;7.4526,7.505,0;1.0767,-3.9997,0;-.2083,-2.4604,0;-1.2959,10.0315,0;-2.9137,9.9175,0;3.3924,-2.7159,0;6.5054,7.8413,0;1.4214,-3.0554,0;.7807,-2.281,0;-1.5389,9.0614,0;-1.9329,4.3047,0;5.6202,5.788,0;3.2707,6.2486,0;.8772,6.1935,0;-1.4722,6.6542,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7412,4.96,0;-3.6461,6.1304,0;-3.7666,4.7213,0;2.4069,-2.8856,0;5.7407,7.197,0;-.4114,7.7231,0;-1.2886,3.54,0;-.6443,2.7752,0;4.9759,6.5527,0;2.506,5.6043,0;.2329,6.9583,0;-2.237,6.0099,0;-3.0018,5.3656,0;-2.146,10.5608,0;-2.5363,8.9867,0;0,2.0104,0;5.28,4.8476,0;-1.5927,5.2451,0;4.2111,5.9084,0;1.8617,6.3691,0;-.5319,6.314,0;-2.9173,4.1292,0;6.6046,5.9635,0;3.0952,7.2331,0;.537,5.2532,0;-1.6478,7.6386,0;1.1236,-1.3417,0;5.8664,-2.2896,0;8.4253,9.4588,0;5.3511,-3.6977,0;4.9096,-1.1352,0;7.0165,9.9719,0;8.6918,7.9832,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;5.8651,9.0034,0;7.5419,7.013,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-.8324,10.2189,0;-3.3989,10.0384,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.419,5.3424,0;2.0633,4.5776,0;1.3588,4.6379,0;-3.2637,6.4525,0;-4.0285,5.8082,0;-3.9682,6.5128,0;-4.0887,5.1037,0;-3.4444,4.3389,0;-4.1489,4.3991,0;2.4918,-3.3784,0;2.322,-2.3929,0;5.4185,7.5794,0;6.0628,6.8146,0;-.029,8.0452,0;-.7938,7.4009,0;-.9062,3.8621,0;-1.671,3.2178,0;-.2619,3.0973,0;-1.0267,2.453,0;4.6537,6.9351,0;2.8281,5.2219,0;.6153,7.2804,0;-2.5591,6.3923,0;-2.6796,4.9832,0;-2.8,8.5618,0;4.7878,4.7598,0;5.6022,4.4652,0;-1.1005,5.3329,0;4.2989,5.4162,0;2.0318,6.8393,0;-.4441,5.8218,0;.3221,2.3928,0;
Duplicates	CHEMBL5192441_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p7.sdf