CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193095_p0 (2535557)

Formula C₄₂H₅₅N₇O₈

MW 785.94

InChIKey OIZCCSOKPCEDQA-OMYLIDTDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.28

logP 3.6037

PSA 235.28

MR 216.308

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.56972

PM7_Total_Energy_ev -9569.6511

PM7_Electronic_Energy_ev -112884.1113

PM7_Dipole_Debye 6.47885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 757.5

PM7_COSMO_Volue_cubic_ang 988.09

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.1677296485765125

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)-1-piperidyl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]butanediamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CCN(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)CCN1CC[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)/f/h45-48H,43-44H2

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)/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:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.3736,-2.3745,0;-10.6444,7.3764,0;5.0306,-3.3139,0;4.736,-1.6041,0;-10.1469,6.5089,0;-10.1469,8.2439,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-9.1417,6.5089,0;-9.1417,8.2439,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-8.634,7.3764,0;1.4214,-3.0554,0;.7807,-2.281,0;-4.134,4.5104,0;0,5.0104,0;-6.634,8.3764,0;-5.134,6.5104,0;-2.634,7.3764,0;-.134,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.866,7.5104,0;2.866,6.5104,0;2.4069,-2.8856,0;-7.634,7.3764,0;-4.134,5.5104,0;0,4.0104,0;0,3.0104,0;-1.634,8.3764,0;-6.634,7.3764,0;-4.134,6.5104,0;-1.634,7.3764,0;.866,6.5104,0;1.866,6.5104,0;0,2.0104,0;-3.2679,4.0104,0;-5.768,8.8764,0;.866,5.5104,0;-5.634,7.3764,0;-3.134,6.5104,0;-.634,7.3764,0;-5,4.0104,0;-.866,5.5104,0;-7.5,8.8764,0;-5.634,5.6444,0;-3.134,8.2424,0;-.634,5.6444,0;-1.634,9.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-11.1444,7.3764,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-10.3975,6.0763,0;-10.3975,8.6766,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-8.893,6.0752,0;-8.893,8.6777,0;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;1.366,7.5104,0;2.366,7.5104,0;1.866,8.0104,0;2.866,7.0104,0;2.866,6.0104,0;3.366,6.5104,0;2.4918,-3.3784,0;2.322,-2.3929,0;-7.634,6.8764,0;-7.634,7.8764,0;-4.634,5.5104,0;-3.634,5.5104,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.3764,0;-2.134,8.3764,0;-6.634,6.8764,0;-4.134,7.0104,0;-1.634,6.8764,0;.866,7.0104,0;1.866,6.0104,0;-2.8349,4.2604,0;-3.2679,3.5104,0;-5.3349,8.6264,0;-5.768,9.3764,0;1.299,5.2604,0;-5.384,7.8094,0;-2.884,6.0774,0;-.384,7.8094,0;-1.201,9.6264,0;

Duplicates CHEMBL5193095_p0;CHEMBL5209546_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p0.sdf

Formula	C₄₂H₅₅N₇O₈
MW	785.94
InChIKey	OIZCCSOKPCEDQA-OMYLIDTDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.28
logP	3.6037
PSA	235.28
MR	216.308
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.56972
PM7_Total_Energy_ev	-9569.6511
PM7_Electronic_Energy_ev	-112884.1113
PM7_Dipole_Debye	6.47885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	757.5
PM7_COSMO_Volue_cubic_ang	988.09
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.1677296485765125
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)-1-piperidyl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]butanediamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(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)CCN1CC[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)/f/h45-48H,43-44H2
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)/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:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.3736,-2.3745,0;-10.6444,7.3764,0;5.0306,-3.3139,0;4.736,-1.6041,0;-10.1469,6.5089,0;-10.1469,8.2439,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-9.1417,6.5089,0;-9.1417,8.2439,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-8.634,7.3764,0;1.4214,-3.0554,0;.7807,-2.281,0;-4.134,4.5104,0;0,5.0104,0;-6.634,8.3764,0;-5.134,6.5104,0;-2.634,7.3764,0;-.134,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.866,7.5104,0;2.866,6.5104,0;2.4069,-2.8856,0;-7.634,7.3764,0;-4.134,5.5104,0;0,4.0104,0;0,3.0104,0;-1.634,8.3764,0;-6.634,7.3764,0;-4.134,6.5104,0;-1.634,7.3764,0;.866,6.5104,0;1.866,6.5104,0;0,2.0104,0;-3.2679,4.0104,0;-5.768,8.8764,0;.866,5.5104,0;-5.634,7.3764,0;-3.134,6.5104,0;-.634,7.3764,0;-5,4.0104,0;-.866,5.5104,0;-7.5,8.8764,0;-5.634,5.6444,0;-3.134,8.2424,0;-.634,5.6444,0;-1.634,9.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-11.1444,7.3764,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-10.3975,6.0763,0;-10.3975,8.6766,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-8.893,6.0752,0;-8.893,8.6777,0;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;1.366,7.5104,0;2.366,7.5104,0;1.866,8.0104,0;2.866,7.0104,0;2.866,6.0104,0;3.366,6.5104,0;2.4918,-3.3784,0;2.322,-2.3929,0;-7.634,6.8764,0;-7.634,7.8764,0;-4.634,5.5104,0;-3.634,5.5104,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.3764,0;-2.134,8.3764,0;-6.634,6.8764,0;-4.134,7.0104,0;-1.634,6.8764,0;.866,7.0104,0;1.866,6.0104,0;-2.8349,4.2604,0;-3.2679,3.5104,0;-5.3349,8.6264,0;-5.768,9.3764,0;1.299,5.2604,0;-5.384,7.8094,0;-2.884,6.0774,0;-.384,7.8094,0;-1.201,9.6264,0;
Duplicates	CHEMBL5193095_p0;CHEMBL5209546_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193095_p0.sdf