CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191864 (2534205)

Formula C₃₂H₃₇N₃O₈

MW 591.66

InChIKey WWUQKSCOCRYZSP-ZGZGQQICNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.32

logP 3.7332

PSA 185.29

MR 159.719

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.46336

PM7_Total_Energy_ev -7352.89095

PM7_Electronic_Energy_ev -73800.16266

PM7_Dipole_Debye 5.70193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 593.4

PM7_COSMO_Volue_cubic_ang 733.06

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.4037450265626767

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

SMILES c1cc(ccc1CCC(C(=O)NC(C(=O)NC(C(=O)O)CCc2ccc(cc2)O)CCc3ccc(cc3)O)NC(=O)C)O

Canonical_SMILES Oc1ccc(cc1)CC[C@H](C(=O)N[C@H](C(=O)O)CCc1ccc(cc1)O)NC(=O)[C@H](NC(=O)C)CCc1ccc(cc1)O

InChI 1/C32H37N3O8/c1-20(36)33-27(17-8-21-2-11-24(37)12-3-21)30(40)34-28(18-9-22-4-13-25(38)14-5-22)31(41)35-29(32(42)43)19-10-23-6-15-26(39)16-7-23/h2-7,11-16,27-29,37-39H,8-10,17-19H2,1H3,(H,33,36)(H,34,40)(H,35,41)(H,42,43)/f/h33-35,42H

InChI_3D 1S/C32H37N3O8/c1-20(36)33-27(17-8-21-2-11-24(37)12-3-21)30(40)34-28(18-9-22-4-13-25(38)14-5-22)31(41)35-29(32(42)43)19-10-23-6-15-26(39)16-7-23/h2-7,11-16,27-29,37-39H,8-10,17-19H2,1H3,(H,33,36)(H,34,40)(H,35,41)(H,42,43)/t27-,28-,29+/m1/s1

AuxInfo 1/1/N:23,1,2,3,4,5,6,24,25,26,7,8,9,10,11,12,27,28,29,19,13,14,15,16,17,18,30,31,32,20,21,22,33,34,35,36,40,41,42,37,38,39,43/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)(42,43)/F:23,1,2,3,4,5,6,24,25,26,7,8,9,10,11,12,27,28,29,19,13,14,15,16,17,18,30,31,32,20,21,22,33,34,35,36,40,41,42,37,38,43,39/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;;s19;s13;s14;s15;s24;s25;s26;s20s27;s21s28;s22s29;s19s30;s20s31;s21s32;d19;d20;d21;d22;s16;s17;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-4.9975,-1.9985,0;-4.9975,-3.7335,0;-1.4985,-8.8635,0;-3.2335,-8.8635,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0027,-1.9985,0;-6.0027,-3.7335,0;-1.4985,-9.8687,0;-3.2335,-9.8687,0;;-4.5,-2.866,0;-2.366,-8.366,0;0,2.0104,0;-6.5104,-2.866,0;-2.366,-10.3764,0;1.5,-3.866,0;-1,-3,0;-2.5,-4.866,0;-4.366,-6.366,0;2.5,-3.866,0;0,-1,0;-3.5,-2.866,0;-2.366,-7.366,0;0,-2,0;-2.5,-2.866,0;-2.366,-6.366,0;0,-3,0;-2.5,-3.866,0;-3.366,-6.366,0;1,-3,0;-1.5,-3.866,0;-3.366,-5.366,0;1,-4.7321,0;-1.5,-2.134,0;-1.634,-5.366,0;-4.866,-5.5,0;0,3.0104,0;-7.5104,-2.866,0;-2.366,-11.3764,0;-4.866,-7.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7469,-1.5659,0;-4.7469,-4.1662,0;-1.0659,-8.6129,0;-3.6662,-8.6129,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2514,-1.5648,0;-6.2514,-4.1673,0;-1.0648,-10.1174,0;-3.6673,-10.1174,0;2.5,-3.366,0;2.5,-4.366,0;3,-3.866,0;.5,-1,0;-.5,-1,0;-3.5,-3.366,0;-3.5,-2.366,0;-2.866,-7.366,0;-1.866,-7.366,0;.5,-2,0;-.5,-2,0;-2,-2.866,0;-2.5,-2.366,0;-2.366,-5.866,0;-1.866,-6.366,0;0,-3.5,0;-3,-3.866,0;-3.366,-6.866,0;1.25,-2.567,0;-1.25,-4.299,0;-3.799,-5.116,0;-.433,3.2604,0;-7.7604,-2.433,0;-1.933,-11.6264,0;-5.366,-7.2321,0;

Duplicates CHEMBL5191864

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191864.sdf

Formula	C₃₂H₃₇N₃O₈
MW	591.66
InChIKey	WWUQKSCOCRYZSP-ZGZGQQICNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.32
logP	3.7332
PSA	185.29
MR	159.719
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.46336
PM7_Total_Energy_ev	-7352.89095
PM7_Electronic_Energy_ev	-73800.16266
PM7_Dipole_Debye	5.70193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	593.4
PM7_COSMO_Volue_cubic_ang	733.06
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.4037450265626767
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
SMILES	c1cc(ccc1CCC(C(=O)NC(C(=O)NC(C(=O)O)CCc2ccc(cc2)O)CCc3ccc(cc3)O)NC(=O)C)O
Canonical_SMILES	Oc1ccc(cc1)CC[C@H](C(=O)N[C@H](C(=O)O)CCc1ccc(cc1)O)NC(=O)[C@H](NC(=O)C)CCc1ccc(cc1)O
InChI	1/C32H37N3O8/c1-20(36)33-27(17-8-21-2-11-24(37)12-3-21)30(40)34-28(18-9-22-4-13-25(38)14-5-22)31(41)35-29(32(42)43)19-10-23-6-15-26(39)16-7-23/h2-7,11-16,27-29,37-39H,8-10,17-19H2,1H3,(H,33,36)(H,34,40)(H,35,41)(H,42,43)/f/h33-35,42H
InChI_3D	1S/C32H37N3O8/c1-20(36)33-27(17-8-21-2-11-24(37)12-3-21)30(40)34-28(18-9-22-4-13-25(38)14-5-22)31(41)35-29(32(42)43)19-10-23-6-15-26(39)16-7-23/h2-7,11-16,27-29,37-39H,8-10,17-19H2,1H3,(H,33,36)(H,34,40)(H,35,41)(H,42,43)/t27-,28-,29+/m1/s1
AuxInfo	1/1/N:23,1,2,3,4,5,6,24,25,26,7,8,9,10,11,12,27,28,29,19,13,14,15,16,17,18,30,31,32,20,21,22,33,34,35,36,40,41,42,37,38,39,43/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)(42,43)/F:23,1,2,3,4,5,6,24,25,26,7,8,9,10,11,12,27,28,29,19,13,14,15,16,17,18,30,31,32,20,21,22,33,34,35,36,40,41,42,37,38,43,39/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;;s19;s13;s14;s15;s24;s25;s26;s20s27;s21s28;s22s29;s19s30;s20s31;s21s32;d19;d20;d21;d22;s16;s17;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-4.9975,-1.9985,0;-4.9975,-3.7335,0;-1.4985,-8.8635,0;-3.2335,-8.8635,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0027,-1.9985,0;-6.0027,-3.7335,0;-1.4985,-9.8687,0;-3.2335,-9.8687,0;;-4.5,-2.866,0;-2.366,-8.366,0;0,2.0104,0;-6.5104,-2.866,0;-2.366,-10.3764,0;1.5,-3.866,0;-1,-3,0;-2.5,-4.866,0;-4.366,-6.366,0;2.5,-3.866,0;0,-1,0;-3.5,-2.866,0;-2.366,-7.366,0;0,-2,0;-2.5,-2.866,0;-2.366,-6.366,0;0,-3,0;-2.5,-3.866,0;-3.366,-6.366,0;1,-3,0;-1.5,-3.866,0;-3.366,-5.366,0;1,-4.7321,0;-1.5,-2.134,0;-1.634,-5.366,0;-4.866,-5.5,0;0,3.0104,0;-7.5104,-2.866,0;-2.366,-11.3764,0;-4.866,-7.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7469,-1.5659,0;-4.7469,-4.1662,0;-1.0659,-8.6129,0;-3.6662,-8.6129,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2514,-1.5648,0;-6.2514,-4.1673,0;-1.0648,-10.1174,0;-3.6673,-10.1174,0;2.5,-3.366,0;2.5,-4.366,0;3,-3.866,0;.5,-1,0;-.5,-1,0;-3.5,-3.366,0;-3.5,-2.366,0;-2.866,-7.366,0;-1.866,-7.366,0;.5,-2,0;-.5,-2,0;-2,-2.866,0;-2.5,-2.366,0;-2.366,-5.866,0;-1.866,-6.366,0;0,-3.5,0;-3,-3.866,0;-3.366,-6.866,0;1.25,-2.567,0;-1.25,-4.299,0;-3.799,-5.116,0;-.433,3.2604,0;-7.7604,-2.433,0;-1.933,-11.6264,0;-5.366,-7.2321,0;
Duplicates	CHEMBL5191864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191864.sdf