CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193095_p7 (2535558)

Formula C₄₂H₅₆N₇O₈

MW 786.95

InChIKey OIZCCSOKPCEDQA-JDTQPUEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 113

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 116

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.28

logP 3.8179

PSA 236.48

MR 217.271

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.94212

PM7_Total_Energy_ev -9577.06713

PM7_Electronic_Energy_ev -116518.12078

PM7_Dipole_Debye 11.70821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.388

PM7_COSMO_Area_square_ang 747.32

PM7_COSMO_Volue_cubic_ang 989.18

PM7_Electron_Affinity_ev 3.388

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -7.232

PM7_Electronigativity_ev 7.232

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 6.803046826222685

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]butanediamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CC(=O)N)CO)C(C)C

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

InChI 1/C42H55N7O8/c1-27(2)38(48-37(52)19-22-49-20-17-31(18-21-49)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)47-34(26-50)41(55)46-33(25-36(43)51)40(54)45-32(39(44)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,50H,17-26H2,1-2H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,55)(H,47,56)(H,48,52)/p+1/fC42H56N7O8/h45-49H,43-44H2/q+1

InChI_3D 1S/C42H55N7O8/c1-27(2)38(48-37(52)19-22-49-20-17-31(18-21-49)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)47-34(26-50)41(55)46-33(25-36(43)51)40(54)45-32(39(44)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,50H,17-26H2,1-2H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,55)(H,47,56)(H,48,52)/p+1/t32-,33-,34-,38-/m0/s1

AuxInfo 1/1/N:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,35,27,28,36,32,33,34,37,42,15,16,17,29,38,39,40,18,19,20,41,21,22,23,24,44,45,47,48,49,46,43,56,50,51,52,53,54,55,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s20;s35;;s21s33;s22s34;s23s37;s24;s30s31s41;s27s28s36;s19;s21;s20s41;s22s38;s23s39;s24s40;d19;d20;d21;d22;d23;d24;s37;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;s56;s43;/rC:5.3736,-2.3745,0;-.1262,15.1451,0;5.0306,-3.3139,0;4.736,-1.6041,0;.8577,15.3235,0;-.4691,14.2056,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;1.5054,14.5547,0;.1785,13.4369,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;1.1691,13.6075,0;1.4214,-3.0554,0;.7807,-2.281,0;2.3923,8.2754,0;-2.4161,4.8783,0;3.2224,12.7223,0;1.8684,10.4492,0;-.6015,9.5008,0;-1.9554,7.2278,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1293,6.7039,0;-4.2498,5.2949,0;2.4069,-2.8856,0;1.8133,12.8428,0;1.748,9.0402,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.0105,9.6213,0;2.4576,12.078,0;1.1037,9.8049,0;-1.3663,8.8565,0;-2.7202,6.5835,0;-3.485,5.9392,0;0,2.0104,0;2.0521,7.335,0;4.1628,12.3821,0;-2.0759,5.8187,0;1.6929,11.4337,0;.3389,9.1606,0;-2.131,8.2122,0;3.3767,8.451,0;-3.4006,4.7027,0;3.0468,13.7067,0;2.8088,10.1091,0;-.7771,10.4853,0;-1.0151,6.8876,0;-2.6548,10.3861,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-.4484,15.5274,0;5.3511,-3.6977,0;4.9096,-1.1352,0;1.0272,15.7939,0;-.9615,14.1186,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;1.9974,14.644,0;.007,12.9672,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-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;-3.7469,7.0261,0;-4.5117,6.3818,0;-4.4514,7.0863,0;-4.5719,5.6773,0;-3.9276,4.9125,0;-4.6322,4.9727,0;2.4918,-3.3784,0;2.322,-2.3929,0;2.1957,13.1649,0;1.431,12.5206,0;2.1304,9.3623,0;1.3656,8.718,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.3929,9.2991,0;-1.6282,9.9434,0;2.7798,11.6956,0;.7815,10.1873,0;-1.0441,8.4741,0;-3.0424,6.9659,0;-3.1629,5.5568,0;1.5599,7.2472,0;2.3742,6.9526,0;4.2506,11.8899,0;4.5452,12.7043,0;-1.5837,5.9065,0;1.2227,11.6038,0;.4267,8.6684,0;-2.6012,8.3823,0;-3.1471,10.2983,0;.3221,2.3928,0;

Duplicates CHEMBL5193095_p7;CHEMBL5209546_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p7.sdf

Formula	C₄₂H₅₆N₇O₈
MW	786.95
InChIKey	OIZCCSOKPCEDQA-JDTQPUEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	113
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	116
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.28
logP	3.8179
PSA	236.48
MR	217.271
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.94212
PM7_Total_Energy_ev	-9577.06713
PM7_Electronic_Energy_ev	-116518.12078
PM7_Dipole_Debye	11.70821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.388
PM7_COSMO_Area_square_ang	747.32
PM7_COSMO_Volue_cubic_ang	989.18
PM7_Electron_Affinity_ev	3.388
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-7.232
PM7_Electronigativity_ev	7.232
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	6.803046826222685
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]butanediamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CC(=O)N)CO)C(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C42H55N7O8/c1-27(2)38(48-37(52)19-22-49-20-17-31(18-21-49)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)47-34(26-50)41(55)46-33(25-36(43)51)40(54)45-32(39(44)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,50H,17-26H2,1-2H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,55)(H,47,56)(H,48,52)/p+1/fC42H56N7O8/h45-49H,43-44H2/q+1
InChI_3D	1S/C42H55N7O8/c1-27(2)38(48-37(52)19-22-49-20-17-31(18-21-49)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)47-34(26-50)41(55)46-33(25-36(43)51)40(54)45-32(39(44)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,50H,17-26H2,1-2H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,55)(H,47,56)(H,48,52)/p+1/t32-,33-,34-,38-/m0/s1
AuxInfo	1/1/N:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,35,27,28,36,32,33,34,37,42,15,16,17,29,38,39,40,18,19,20,41,21,22,23,24,44,45,47,48,49,46,43,56,50,51,52,53,54,55,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s20;s35;;s21s33;s22s34;s23s37;s24;s30s31s41;s27s28s36;s19;s21;s20s41;s22s38;s23s39;s24s40;d19;d20;d21;d22;d23;d24;s37;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;s56;s43;/rC:5.3736,-2.3745,0;-.1262,15.1451,0;5.0306,-3.3139,0;4.736,-1.6041,0;.8577,15.3235,0;-.4691,14.2056,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;1.5054,14.5547,0;.1785,13.4369,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;1.1691,13.6075,0;1.4214,-3.0554,0;.7807,-2.281,0;2.3923,8.2754,0;-2.4161,4.8783,0;3.2224,12.7223,0;1.8684,10.4492,0;-.6015,9.5008,0;-1.9554,7.2278,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1293,6.7039,0;-4.2498,5.2949,0;2.4069,-2.8856,0;1.8133,12.8428,0;1.748,9.0402,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.0105,9.6213,0;2.4576,12.078,0;1.1037,9.8049,0;-1.3663,8.8565,0;-2.7202,6.5835,0;-3.485,5.9392,0;0,2.0104,0;2.0521,7.335,0;4.1628,12.3821,0;-2.0759,5.8187,0;1.6929,11.4337,0;.3389,9.1606,0;-2.131,8.2122,0;3.3767,8.451,0;-3.4006,4.7027,0;3.0468,13.7067,0;2.8088,10.1091,0;-.7771,10.4853,0;-1.0151,6.8876,0;-2.6548,10.3861,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-.4484,15.5274,0;5.3511,-3.6977,0;4.9096,-1.1352,0;1.0272,15.7939,0;-.9615,14.1186,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;1.9974,14.644,0;.007,12.9672,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-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;-3.7469,7.0261,0;-4.5117,6.3818,0;-4.4514,7.0863,0;-4.5719,5.6773,0;-3.9276,4.9125,0;-4.6322,4.9727,0;2.4918,-3.3784,0;2.322,-2.3929,0;2.1957,13.1649,0;1.431,12.5206,0;2.1304,9.3623,0;1.3656,8.718,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.3929,9.2991,0;-1.6282,9.9434,0;2.7798,11.6956,0;.7815,10.1873,0;-1.0441,8.4741,0;-3.0424,6.9659,0;-3.1629,5.5568,0;1.5599,7.2472,0;2.3742,6.9526,0;4.2506,11.8899,0;4.5452,12.7043,0;-1.5837,5.9065,0;1.2227,11.6038,0;.4267,8.6684,0;-2.6012,8.3823,0;-3.1471,10.2983,0;.3221,2.3928,0;
Duplicates	CHEMBL5193095_p7;CHEMBL5209546_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p7.sdf