CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187281 (2529177)

Formula C₃₇H₄₇N₃O₇

MW 645.79

InChIKey HTTLKBNLVSOFCR-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.33

logP 6.0331

PSA 139.9

MR 179.877

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.04944

PM7_Total_Energy_ev -7806.61903

PM7_Electronic_Energy_ev -90100.6952

PM7_Dipole_Debye 3.79631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 607.02

PM7_COSMO_Volue_cubic_ang 846.6

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.960902780969892

OPENEYE_Name dicyclopentyl (2~{R})-2-[[(2~{S})-3-methyl-2-[[2-[[(~{E})-3-(3-phenylphenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate

SMILES c1ccc(cc1)c2cccc(c2)C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OC3CCCC3)CCC(=O)OC4CCCC4)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N[C@@H](C(=O)OC1CCCC1)CCC(=O)OC1CCCC1)C(C)C)CNC(=O)/C=C/c1cccc(c1)c1ccccc1

InChI 1/C37H47N3O7/c1-25(2)35(40-33(42)24-38-32(41)21-19-26-11-10-14-28(23-26)27-12-4-3-5-13-27)36(44)39-31(37(45)47-30-17-8-9-18-30)20-22-34(43)46-29-15-6-7-16-29/h3-5,10-14,19,21,23,25,29-31,35H,6-9,15-18,20,22,24H2,1-2H3,(H,38,41)(H,39,44)(H,40,42)/f/h38-40H

InChI_3D 1S/C37H47N3O7/c1-25(2)35(40-33(42)24-38-32(41)21-19-26-11-10-14-28(23-26)27-12-4-3-5-13-27)36(44)39-31(37(45)47-30-17-8-9-18-30)20-22-34(43)46-29-15-6-7-16-29/h3-5,10-14,19,21,23,25,29-31,35H,6-9,15-18,20,22,24H2,1-2H3,(H,38,41)(H,39,44)(H,40,42)/b21-19+/t31-,35+/m1/s1

AuxInfo 1/1/N:30,31,1,2,3,20,21,22,23,4,8,5,6,7,24,25,26,27,13,34,14,33,9,32,37,12,10,11,28,29,36,15,16,18,35,17,19,38,40,39,41,42,44,43,45,46,47/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(17,18)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;w13;s14;;;;;;s20;;s22;s20;s21;s22;s23;s24s25;s26s27;;;s16;s18;s33;s17;s19s34;s30s31s35;s15s32;s16s35;s17s36;d15;d16;d17;d18;d19;s18s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;-.0001,5.0156,0;-.8698,3.5143,0;0,2.0104,0;0,3.0104,0;-.8743,4.5194,0;-2.3885,5.3966,0;-2.3871,6.3966,0;-3.2524,6.8979,0;-4.122,4.3991,0;-5.9902,2.9018,0;-7.4959,-.962,0;-8.4915,2.0394,0;-9.7674,-4.0173,0;-9.0251,-4.6898,0;-8.9201,5.8224,0;-7.9404,6.0308,0;-9.3593,-3.1028,0;-8.1546,-4.1886,0;-9.0268,4.8267,0;-7.4397,5.1601,0;-8.3651,-3.2108,0;-8.113,4.4204,0;-3.9917,1.8989,0;-2.9902,2.8975,0;-4.1206,5.3991,0;-7.4944,.038,0;-7.4929,1.038,0;-4.9902,2.9004,0;-7.4915,2.038,0;-3.9902,2.8989,0;-4.1191,6.3991,0;-4.9888,3.9004,0;-6.4915,2.0365,0;-3.2509,7.8978,0;-3.2567,3.8979,0;-6.489,3.7686,0;-6.6306,-1.4633,0;-8.9928,1.1741,0;-8.3626,-1.4608,0;-8.9902,2.9062,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-1.3024,3.2636,0;-2.8219,5.1472,0;-1.9537,6.646,0;-10.0622,-4.4211,0;-10.2,-3.7666,0;-8.732,-5.0949,0;-9.3975,-5.0235,0;-8.9721,6.3196,0;-9.4201,5.823,0;-7.4834,6.2337,0;-8.0947,6.5064,0;-9.8346,-2.9475,0;-9.2541,-2.614,0;-7.6793,-4.0335,0;-7.9512,-4.6454,0;-9.5158,4.9312,0;-9.1815,4.3512,0;-7.1067,4.7871,0;-7.0343,5.4528,0;-7.8679,-3.1582,0;-7.7096,4.1251,0;-4.4917,1.8996,0;-3.4917,1.8982,0;-3.9924,1.3989,0;-2.991,2.3975,0;-2.9895,3.3975,0;-2.4902,2.8967,0;-3.6206,5.3984,0;-4.6206,5.3998,0;-6.9944,.0372,0;-7.9944,.0387,0;-6.9929,1.0372,0;-7.9929,1.0387,0;-4.991,2.4004,0;-7.4908,2.538,0;-3.9895,3.3989,0;-4.5518,6.6497,0;-5.4214,4.151,0;-6.2421,1.6031,0;

Duplicates CHEMBL5187281

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187281.sdf

Formula	C₃₇H₄₇N₃O₇
MW	645.79
InChIKey	HTTLKBNLVSOFCR-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.33
logP	6.0331
PSA	139.9
MR	179.877
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.04944
PM7_Total_Energy_ev	-7806.61903
PM7_Electronic_Energy_ev	-90100.6952
PM7_Dipole_Debye	3.79631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	607.02
PM7_COSMO_Volue_cubic_ang	846.6
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.960902780969892
OPENEYE_Name	dicyclopentyl (2~{R})-2-[[(2~{S})-3-methyl-2-[[2-[[(~{E})-3-(3-phenylphenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
SMILES	c1ccc(cc1)c2cccc(c2)C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OC3CCCC3)CCC(=O)OC4CCCC4)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@@H](C(=O)OC1CCCC1)CCC(=O)OC1CCCC1)C(C)C)CNC(=O)/C=C/c1cccc(c1)c1ccccc1
InChI	1/C37H47N3O7/c1-25(2)35(40-33(42)24-38-32(41)21-19-26-11-10-14-28(23-26)27-12-4-3-5-13-27)36(44)39-31(37(45)47-30-17-8-9-18-30)20-22-34(43)46-29-15-6-7-16-29/h3-5,10-14,19,21,23,25,29-31,35H,6-9,15-18,20,22,24H2,1-2H3,(H,38,41)(H,39,44)(H,40,42)/f/h38-40H
InChI_3D	1S/C37H47N3O7/c1-25(2)35(40-33(42)24-38-32(41)21-19-26-11-10-14-28(23-26)27-12-4-3-5-13-27)36(44)39-31(37(45)47-30-17-8-9-18-30)20-22-34(43)46-29-15-6-7-16-29/h3-5,10-14,19,21,23,25,29-31,35H,6-9,15-18,20,22,24H2,1-2H3,(H,38,41)(H,39,44)(H,40,42)/b21-19+/t31-,35+/m1/s1
AuxInfo	1/1/N:30,31,1,2,3,20,21,22,23,4,8,5,6,7,24,25,26,27,13,34,14,33,9,32,37,12,10,11,28,29,36,15,16,18,35,17,19,38,40,39,41,42,44,43,45,46,47/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)(17,18)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;w13;s14;;;;;;s20;;s22;s20;s21;s22;s23;s24s25;s26s27;;;s16;s18;s33;s17;s19s34;s30s31s35;s15s32;s16s35;s17s36;d15;d16;d17;d18;d19;s18s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;-.0001,5.0156,0;-.8698,3.5143,0;0,2.0104,0;0,3.0104,0;-.8743,4.5194,0;-2.3885,5.3966,0;-2.3871,6.3966,0;-3.2524,6.8979,0;-4.122,4.3991,0;-5.9902,2.9018,0;-7.4959,-.962,0;-8.4915,2.0394,0;-9.7674,-4.0173,0;-9.0251,-4.6898,0;-8.9201,5.8224,0;-7.9404,6.0308,0;-9.3593,-3.1028,0;-8.1546,-4.1886,0;-9.0268,4.8267,0;-7.4397,5.1601,0;-8.3651,-3.2108,0;-8.113,4.4204,0;-3.9917,1.8989,0;-2.9902,2.8975,0;-4.1206,5.3991,0;-7.4944,.038,0;-7.4929,1.038,0;-4.9902,2.9004,0;-7.4915,2.038,0;-3.9902,2.8989,0;-4.1191,6.3991,0;-4.9888,3.9004,0;-6.4915,2.0365,0;-3.2509,7.8978,0;-3.2567,3.8979,0;-6.489,3.7686,0;-6.6306,-1.4633,0;-8.9928,1.1741,0;-8.3626,-1.4608,0;-8.9902,2.9062,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-1.3024,3.2636,0;-2.8219,5.1472,0;-1.9537,6.646,0;-10.0622,-4.4211,0;-10.2,-3.7666,0;-8.732,-5.0949,0;-9.3975,-5.0235,0;-8.9721,6.3196,0;-9.4201,5.823,0;-7.4834,6.2337,0;-8.0947,6.5064,0;-9.8346,-2.9475,0;-9.2541,-2.614,0;-7.6793,-4.0335,0;-7.9512,-4.6454,0;-9.5158,4.9312,0;-9.1815,4.3512,0;-7.1067,4.7871,0;-7.0343,5.4528,0;-7.8679,-3.1582,0;-7.7096,4.1251,0;-4.4917,1.8996,0;-3.4917,1.8982,0;-3.9924,1.3989,0;-2.991,2.3975,0;-2.9895,3.3975,0;-2.4902,2.8967,0;-3.6206,5.3984,0;-4.6206,5.3998,0;-6.9944,.0372,0;-7.9944,.0387,0;-6.9929,1.0372,0;-7.9929,1.0387,0;-4.991,2.4004,0;-7.4908,2.538,0;-3.9895,3.3989,0;-4.5518,6.6497,0;-5.4214,4.151,0;-6.2421,1.6031,0;
Duplicates	CHEMBL5187281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187281.sdf