CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198008_p0 (2540910)

Formula C₄₀H₅₂N₆O₆

MW 712.89

InChIKey YFTDYJSGMITWBN-INIUEYMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.19

logP 4.687

PSA 171.96

MR 202.625

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.73455

PM7_Total_Energy_ev -8506.41931

PM7_Electronic_Energy_ev -112426.1849

PM7_Dipole_Debye 5.68709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 584.7

PM7_COSMO_Volue_cubic_ang 885.99

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.114249198889126

OPENEYE_Name (2~{S})-~{N}-[2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)C(C)C)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/f/h42-45H,41H2

InChI_3D 1S/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/t28-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,34,26,27,36,32,33,35,40,39,15,16,17,28,37,18,19,20,38,21,23,22,42,43,45,46,44,41,47,48,49,51,50,52/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;;s15s17;s16;s19;s20;s34;s21s33;s22;s23s29;s30s31s38;s26s27s36;s21;s22s35;s19s38;s20s39;s23s37;d19;d20;d21;d22;d23;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;/rC:5.3736,-2.3745,0;4.8391,14.8457,0;5.0306,-3.3139,0;4.736,-1.6041,0;4.842,13.8457,0;3.9745,15.3483,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;3.9715,13.3431,0;3.104,14.8457,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;3.0981,13.8405,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;-.366,9.1085,0;.866,13.7066,0;.134,6.5104,0;.5,11.3405,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2321,10.3405,0;-1.866,7.5104,0;-2.866,6.5104,0;2.4069,-2.8856,0;2.232,13.3405,0;0,4.0104,0;.134,8.2425,0;0,3.0104,0;1.366,12.8405,0;-.866,6.5104,0;-.366,10.8405,0;-1.866,6.5104,0;0,2.0104,0;-.134,13.7066,0;.634,7.3764,0;-.866,5.5104,0;.134,9.9745,0;.5,12.3405,0;.866,5.5104,0;-1.366,9.1085,0;1.366,14.5726,0;.634,5.6444,0;1.366,10.8405,0;1.1236,-1.3417,0;5.8664,-2.2896,0;5.2721,15.0957,0;5.3511,-3.6977,0;4.9096,-1.1352,0;5.2754,13.5963,0;3.9753,15.8483,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;3.973,12.8431,0;2.6717,15.0969,0;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;-.9821,9.9075,0;-1.4821,10.7735,0;-1.6651,10.0905,0;-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;2.482,12.9075,0;1.982,13.7735,0;.5,4.0104,0;-.5,4.0104,0;-.299,7.9925,0;.567,8.4925,0;.5,3.0104,0;-.5,3.0104,0;1.616,12.4075,0;-.866,7.0104,0;-.616,11.2735,0;-1.866,6.0104,0;-.384,13.2735,0;-.384,14.1396,0;1.134,7.3764,0;-1.299,5.2604,0;.634,9.9745,0;.067,12.5905,0;

Duplicates CHEMBL5198008_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p0.sdf

Formula	C₄₀H₅₂N₆O₆
MW	712.89
InChIKey	YFTDYJSGMITWBN-INIUEYMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.19
logP	4.687
PSA	171.96
MR	202.625
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.73455
PM7_Total_Energy_ev	-8506.41931
PM7_Electronic_Energy_ev	-112426.1849
PM7_Dipole_Debye	5.68709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	584.7
PM7_COSMO_Volue_cubic_ang	885.99
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.114249198889126
OPENEYE_Name	(2~{S})-~{N}-[2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)C(C)C)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/f/h42-45H,41H2
InChI_3D	1S/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/t28-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,34,26,27,36,32,33,35,40,39,15,16,17,28,37,18,19,20,38,21,23,22,42,43,45,46,44,41,47,48,49,51,50,52/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;;s15s17;s16;s19;s20;s34;s21s33;s22;s23s29;s30s31s38;s26s27s36;s21;s22s35;s19s38;s20s39;s23s37;d19;d20;d21;d22;d23;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;/rC:5.3736,-2.3745,0;4.8391,14.8457,0;5.0306,-3.3139,0;4.736,-1.6041,0;4.842,13.8457,0;3.9745,15.3483,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;3.9715,13.3431,0;3.104,14.8457,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;3.0981,13.8405,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;-.366,9.1085,0;.866,13.7066,0;.134,6.5104,0;.5,11.3405,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2321,10.3405,0;-1.866,7.5104,0;-2.866,6.5104,0;2.4069,-2.8856,0;2.232,13.3405,0;0,4.0104,0;.134,8.2425,0;0,3.0104,0;1.366,12.8405,0;-.866,6.5104,0;-.366,10.8405,0;-1.866,6.5104,0;0,2.0104,0;-.134,13.7066,0;.634,7.3764,0;-.866,5.5104,0;.134,9.9745,0;.5,12.3405,0;.866,5.5104,0;-1.366,9.1085,0;1.366,14.5726,0;.634,5.6444,0;1.366,10.8405,0;1.1236,-1.3417,0;5.8664,-2.2896,0;5.2721,15.0957,0;5.3511,-3.6977,0;4.9096,-1.1352,0;5.2754,13.5963,0;3.9753,15.8483,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;3.973,12.8431,0;2.6717,15.0969,0;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;-.9821,9.9075,0;-1.4821,10.7735,0;-1.6651,10.0905,0;-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;2.482,12.9075,0;1.982,13.7735,0;.5,4.0104,0;-.5,4.0104,0;-.299,7.9925,0;.567,8.4925,0;.5,3.0104,0;-.5,3.0104,0;1.616,12.4075,0;-.866,7.0104,0;-.616,11.2735,0;-1.866,6.0104,0;-.384,13.2735,0;-.384,14.1396,0;1.134,7.3764,0;-1.299,5.2604,0;.634,9.9745,0;.067,12.5905,0;
Duplicates	CHEMBL5198008_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p0.sdf