CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193116 (2535578)

Formula C₃₁H₃₉N₃O₈

MW 581.66

InChIKey HUXWOEWIHRYUOT-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 4.313

PSA 149.13

MR 156.343

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.89928

PM7_Total_Energy_ev -7256.11694

PM7_Electronic_Energy_ev -70178.83508

PM7_Dipole_Debye 8.09397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 615.46

PM7_COSMO_Volue_cubic_ang 728.43

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 3.2177051654607993

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

SMILES c1ccc(cc1)Oc2cccc(c2)C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C

Canonical_SMILES CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1cccc(c1)Oc1ccccc1)CCC(=O)OCC

InChI 1/C31H39N3O8/c1-5-40-28(37)18-16-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)17-15-22-11-10-14-24(19-22)42-23-12-8-7-9-13-23/h7-15,17,19,21,25,29H,5-6,16,18,20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/f/h32-34H

InChI_3D 1S/C31H39N3O8/c1-5-40-28(37)18-16-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)17-15-22-11-10-14-24(19-22)42-23-12-8-7-9-13-23/h7-15,17,19,21,25,29H,5-6,16,18,20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/b17-15+/t25-,29+/m1/s1

AuxInfo 1/1/N:20,21,22,23,27,28,1,2,3,4,5,6,7,8,13,26,14,25,9,24,31,10,11,12,30,15,16,18,29,17,19,32,34,33,35,36,38,37,39,41,42,40/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;w13;s14;;;;;;;;;s16;s18;s25;s20;s21;s17;s19s26;s22s23s29;s15s24;s16s29;s17s30;d15;d16;d17;d18;d19;s11s12;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,3.5156,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.013,0;-.872,4.5155,0;-1.7425,5.0181,0;0,2.0104,0;-.866,3.5104,0;-1.7439,6.0181,0;-.8786,6.5194,0;-.8801,7.5194,0;-.0177,10.0206,0;1.8462,11.5233,0;6.3449,12.3959,0;3.3434,13.3915,0;8.8461,11.5335,0;4.2058,15.8928,0;-.1553,12.5204,0;-1.1538,11.519,0;-.0162,9.0206,0;5.3449,12.3944,0;4.3449,12.393,0;7.8461,11.5321,0;4.2073,14.8928,0;.8462,11.5219,0;3.3449,12.3915,0;-.1538,11.5204,0;-.0148,8.0206,0;.8476,10.5219,0;2.3449,12.3901,0;-1.7468,8.0181,0;-.8844,10.5194,0;2.3474,10.658,0;6.8436,13.2626,0;2.4767,13.8903,0;0,3.0104,0;6.8461,11.5306,0;4.2087,13.8928,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,3.2662,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,2.513,0;-.4397,4.7668,0;-2.1773,6.2675,0;-.4453,6.27,0;8.8469,11.0335,0;8.8454,12.0335,0;9.3461,11.5342,0;4.7058,15.8935,0;3.7058,15.8921,0;4.2051,16.3928,0;.3447,12.5212,0;-.6553,12.5197,0;-.156,13.0204,0;-1.1546,12.019,0;-1.1531,11.019,0;-1.6538,11.5183,0;-.5162,9.0199,0;.4838,9.0214,0;5.3442,12.8944,0;5.3456,11.8944,0;4.3442,12.893,0;4.3456,11.893,0;7.8454,12.0321,0;7.8469,11.0321,0;3.7073,14.8921,0;4.7073,14.8935,0;.8454,12.0219,0;3.3456,11.8915,0;-.1531,11.0204,0;.4186,7.7713,0;1.281,10.2725,0;2.0943,12.8227,0;

Duplicates CHEMBL5193116

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193116.sdf

Formula	C₃₁H₃₉N₃O₈
MW	581.66
InChIKey	HUXWOEWIHRYUOT-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	4.313
PSA	149.13
MR	156.343
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.89928
PM7_Total_Energy_ev	-7256.11694
PM7_Electronic_Energy_ev	-70178.83508
PM7_Dipole_Debye	8.09397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	615.46
PM7_COSMO_Volue_cubic_ang	728.43
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	3.2177051654607993
OPENEYE_Name	diethyl (2~{R})-2-[[(2~{S})-3-methyl-2-[[2-[[(~{E})-3-(3-phenoxyphenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
SMILES	c1ccc(cc1)Oc2cccc(c2)C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1cccc(c1)Oc1ccccc1)CCC(=O)OCC
InChI	1/C31H39N3O8/c1-5-40-28(37)18-16-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)17-15-22-11-10-14-24(19-22)42-23-12-8-7-9-13-23/h7-15,17,19,21,25,29H,5-6,16,18,20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/f/h32-34H
InChI_3D	1S/C31H39N3O8/c1-5-40-28(37)18-16-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)17-15-22-11-10-14-24(19-22)42-23-12-8-7-9-13-23/h7-15,17,19,21,25,29H,5-6,16,18,20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/b17-15+/t25-,29+/m1/s1
AuxInfo	1/1/N:20,21,22,23,27,28,1,2,3,4,5,6,7,8,13,26,14,25,9,24,31,10,11,12,30,15,16,18,29,17,19,32,34,33,35,36,38,37,39,41,42,40/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;w13;s14;;;;;;;;;s16;s18;s25;s20;s21;s17;s19s26;s22s23s29;s15s24;s16s29;s17s30;d15;d16;d17;d18;d19;s11s12;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,3.5156,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.013,0;-.872,4.5155,0;-1.7425,5.0181,0;0,2.0104,0;-.866,3.5104,0;-1.7439,6.0181,0;-.8786,6.5194,0;-.8801,7.5194,0;-.0177,10.0206,0;1.8462,11.5233,0;6.3449,12.3959,0;3.3434,13.3915,0;8.8461,11.5335,0;4.2058,15.8928,0;-.1553,12.5204,0;-1.1538,11.519,0;-.0162,9.0206,0;5.3449,12.3944,0;4.3449,12.393,0;7.8461,11.5321,0;4.2073,14.8928,0;.8462,11.5219,0;3.3449,12.3915,0;-.1538,11.5204,0;-.0148,8.0206,0;.8476,10.5219,0;2.3449,12.3901,0;-1.7468,8.0181,0;-.8844,10.5194,0;2.3474,10.658,0;6.8436,13.2626,0;2.4767,13.8903,0;0,3.0104,0;6.8461,11.5306,0;4.2087,13.8928,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,3.2662,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,2.513,0;-.4397,4.7668,0;-2.1773,6.2675,0;-.4453,6.27,0;8.8469,11.0335,0;8.8454,12.0335,0;9.3461,11.5342,0;4.7058,15.8935,0;3.7058,15.8921,0;4.2051,16.3928,0;.3447,12.5212,0;-.6553,12.5197,0;-.156,13.0204,0;-1.1546,12.019,0;-1.1531,11.019,0;-1.6538,11.5183,0;-.5162,9.0199,0;.4838,9.0214,0;5.3442,12.8944,0;5.3456,11.8944,0;4.3442,12.893,0;4.3456,11.893,0;7.8454,12.0321,0;7.8469,11.0321,0;3.7073,14.8921,0;4.7073,14.8935,0;.8454,12.0219,0;3.3456,11.8915,0;-.1531,11.0204,0;.4186,7.7713,0;1.281,10.2725,0;2.0943,12.8227,0;
Duplicates	CHEMBL5193116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193116.sdf