CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185581_p0 (2527374)

Formula C₃₂H₃₈N₆O₇

MW 618.69

InChIKey PUELGZQCDVYIIV-FHNLMRAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.89

logP 2.493

PSA 225.97

MR 164.541

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.04966

PM7_Total_Energy_ev -7629.76169

PM7_Electronic_Energy_ev -86789.06613

PM7_Dipole_Debye 4.3123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 525.13

PM7_COSMO_Volue_cubic_ang 755.84

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 2.407483747342509

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{R})-2-[[(1~{S})-2-[[2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(C)NC(=O)C(Cc3ccc(cc3)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)N

InChI 1/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/f/h35-38H,34H2

InChI_3D 1S/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/t19-,25+,26+,27+/m1/s1

AuxInfo 1/1/N:24,1,2,3,4,5,8,9,6,7,12,13,10,11,27,26,25,28,31,14,16,15,18,17,32,29,30,19,20,22,23,21,34,33,35,38,36,37,45,44,39,40,42,43,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;s20s26;s21s25;s22s24;s23s27;s20;s32;s21s28;s19s29;s22s30;s23s31;d19;d20;d21;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8276,7.107,0;-6.3302,6.2395,0;4.2335,9.8739,0;2.4985,9.8739,0;-5.3302,7.9776,0;-6.8328,7.1101,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;-5.3301,6.2425,0;3.366,9.3764,0;-6.3353,7.9835,0;3.366,11.3868,0;-2.5981,4.5104,0;-5.1962,4.0104,0;0,5.0104,0;1.5,4.8764,0;3.366,6.3764,0;3.5,4.8764,0;0,3.0104,0;-4.8301,5.3764,0;3.366,8.3764,0;-1.7321,5.0104,0;-4.3301,4.5104,0;0,4.0104,0;2.5,4.8764,0;3.366,7.3764,0;-5.1962,3.0104,0;4.366,7.3764,0;-.866,5.5104,0;-3.4641,5.0104,0;1,4.0104,0;2.5,5.8764,0;-2.5981,3.5104,0;-6.0622,4.5104,0;.866,5.5104,0;1,5.7425,0;4.232,5.8764,0;-6.8353,8.8495,0;3.366,12.3868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3276,7.1063,0;-6.5795,5.8062,0;4.6662,9.6233,0;2.0659,9.6233,0;-5.0789,8.4099,0;-7.3328,7.1086,0;4.6673,11.1278,0;2.0648,11.1278,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-5.2631,5.1264,0;-4.3971,5.6264,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-4.0801,4.0774,0;-.5,4.0104,0;2.5,4.3764,0;2.866,7.3764,0;-5.6292,2.7604,0;-4.7631,2.7604,0;4.616,7.8094,0;4.616,6.9434,0;-.866,6.0104,0;-3.4641,5.5104,0;1.25,3.5774,0;2.067,6.1264,0;-6.5853,9.2825,0;3.799,12.6368,0;

Duplicates CHEMBL5185581_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p0.sdf

Formula	C₃₂H₃₈N₆O₇
MW	618.69
InChIKey	PUELGZQCDVYIIV-FHNLMRAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.89
logP	2.493
PSA	225.97
MR	164.541
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.04966
PM7_Total_Energy_ev	-7629.76169
PM7_Electronic_Energy_ev	-86789.06613
PM7_Dipole_Debye	4.3123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	525.13
PM7_COSMO_Volue_cubic_ang	755.84
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	2.407483747342509
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{R})-2-[[(1~{S})-2-[[2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(C)NC(=O)C(Cc3ccc(cc3)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)N
InChI	1/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/f/h35-38H,34H2
InChI_3D	1S/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/t19-,25+,26+,27+/m1/s1
AuxInfo	1/1/N:24,1,2,3,4,5,8,9,6,7,12,13,10,11,27,26,25,28,31,14,16,15,18,17,32,29,30,19,20,22,23,21,34,33,35,38,36,37,45,44,39,40,42,43,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;s20s26;s21s25;s22s24;s23s27;s20;s32;s21s28;s19s29;s22s30;s23s31;d19;d20;d21;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8276,7.107,0;-6.3302,6.2395,0;4.2335,9.8739,0;2.4985,9.8739,0;-5.3302,7.9776,0;-6.8328,7.1101,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;-5.3301,6.2425,0;3.366,9.3764,0;-6.3353,7.9835,0;3.366,11.3868,0;-2.5981,4.5104,0;-5.1962,4.0104,0;0,5.0104,0;1.5,4.8764,0;3.366,6.3764,0;3.5,4.8764,0;0,3.0104,0;-4.8301,5.3764,0;3.366,8.3764,0;-1.7321,5.0104,0;-4.3301,4.5104,0;0,4.0104,0;2.5,4.8764,0;3.366,7.3764,0;-5.1962,3.0104,0;4.366,7.3764,0;-.866,5.5104,0;-3.4641,5.0104,0;1,4.0104,0;2.5,5.8764,0;-2.5981,3.5104,0;-6.0622,4.5104,0;.866,5.5104,0;1,5.7425,0;4.232,5.8764,0;-6.8353,8.8495,0;3.366,12.3868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3276,7.1063,0;-6.5795,5.8062,0;4.6662,9.6233,0;2.0659,9.6233,0;-5.0789,8.4099,0;-7.3328,7.1086,0;4.6673,11.1278,0;2.0648,11.1278,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-5.2631,5.1264,0;-4.3971,5.6264,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-4.0801,4.0774,0;-.5,4.0104,0;2.5,4.3764,0;2.866,7.3764,0;-5.6292,2.7604,0;-4.7631,2.7604,0;4.616,7.8094,0;4.616,6.9434,0;-.866,6.0104,0;-3.4641,5.5104,0;1.25,3.5774,0;2.067,6.1264,0;-6.5853,9.2825,0;3.799,12.6368,0;
Duplicates	CHEMBL5185581_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p0.sdf