CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189306 (2531371)

Formula C₂₈H₃₂N₄O₃

MW 472.59

InChIKey KQBXPXYEHULCBH-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.6333

PSA 93.09

MR 134.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.30163

PM7_Total_Energy_ev -5501.93503

PM7_Electronic_Energy_ev -53993.24523

PM7_Dipole_Debye 6.81086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 462.34

PM7_COSMO_Volue_cubic_ang 599.87

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.984193510577473

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-(3-benzoylphenyl)propanoyl]amino]-~{N}-cyclohexyl-3-imidazol-1-yl-propanamide

SMILES c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)NC(C(=O)NC3CCCCC3)Cn4ccnc4)C

Canonical_SMILES O=C([C@H](c1cccc(c1)C(=O)c1ccccc1)C)N[C@@H](C(=O)NC1CCCCC1)Cn1cncc1

InChI 1/C28H32N4O3/c1-20(22-11-8-12-23(17-22)26(33)21-9-4-2-5-10-21)27(34)31-25(18-32-16-15-29-19-32)28(35)30-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19-20,24-25H,3,6-7,13-14,18H2,1H3,(H,30,35)(H,31,34)/f/h30-31H

InChI_3D 1S/C28H32N4O3/c1-20(22-11-8-12-23(17-22)26(33)21-9-4-2-5-10-21)27(34)31-25(18-32-16-15-29-19-32)28(35)30-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19-20,24-25H,3,6-7,13-14,18H2,1H3,(H,30,35)(H,31,34)/t20-,25+/m0/s1

AuxInfo 1/1/N:25,1,19,2,3,20,21,4,5,6,8,7,22,23,10,11,9,26,12,27,13,15,14,24,28,16,17,18,29,31,32,30,33,34,35/E:(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d10;;d5s6;s7d9;d8s9;s13s14;;;;s19;s19;s20;s21;s22s23;;;s15s17s25;s18s26;s10d12;s11s12s26;s18s24;s17s28;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-9.5256,2.666,0;-9.0282,3.5335,0;-9.028,1.7985,0;-5.2679,5.2673,0;-8.023,3.5336,0;-8.0228,1.7986,0;-5.7641,4.3991,0;-4.2627,5.2688,0;-4.2601,3.5338,0;;-.3065,.9519,0;1.3131,.9519,0;-7.5152,2.6661,0;-5.2652,3.5323,0;-3.7537,4.4021,0;-5.7652,2.6662,0;-1.0037,4.4063,0;1.4976,3.5441,0;5.2818,5.7112,0;4.3419,6.0527,0;5.4618,4.7275,0;3.5742,5.4039,0;4.694,4.0787,0;3.7463,4.4136,0;-2.0052,5.4048,0;.4992,2.5426,0;-2.0037,4.4048,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.9963,4.4109,0;-.5024,3.5411,0;-5.2651,1.8003,0;-.505,5.2731,0;1.999,2.6789,0;-10.0256,2.6659,0;-9.2788,3.9661,0;-9.2786,1.3658,0;-5.5192,5.6996,0;-7.7743,3.9673,0;-7.7741,1.3648,0;-6.2641,4.3983,0;-4.0146,5.703,0;-4.0107,3.1005,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.7818,5.7135,0;5.3674,6.2038,0;4.5912,6.4861,0;3.9581,6.3731,0;5.7137,4.2956,0;5.9307,4.9011,0;3.3235,5.8365,0;3.1042,5.2331,0;4.4473,3.6438,0;5.0788,3.7594,0;3.6622,3.9207,0;-1.5052,5.4056,0;-2.5052,5.404,0;-2.006,5.9048,0;.9992,2.5434,0;-.0008,2.5418,0;-2.0029,3.9048,0;.4969,4.0426,0;1.7457,4.8435,0;-.7517,3.1077,0;

Duplicates CHEMBL5189306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189306.sdf

Formula	C₂₈H₃₂N₄O₃
MW	472.59
InChIKey	KQBXPXYEHULCBH-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.6333
PSA	93.09
MR	134.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.30163
PM7_Total_Energy_ev	-5501.93503
PM7_Electronic_Energy_ev	-53993.24523
PM7_Dipole_Debye	6.81086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	462.34
PM7_COSMO_Volue_cubic_ang	599.87
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.984193510577473
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-(3-benzoylphenyl)propanoyl]amino]-~{N}-cyclohexyl-3-imidazol-1-yl-propanamide
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)NC(C(=O)NC3CCCCC3)Cn4ccnc4)C
Canonical_SMILES	O=C([C@H](c1cccc(c1)C(=O)c1ccccc1)C)N[C@@H](C(=O)NC1CCCCC1)Cn1cncc1
InChI	1/C28H32N4O3/c1-20(22-11-8-12-23(17-22)26(33)21-9-4-2-5-10-21)27(34)31-25(18-32-16-15-29-19-32)28(35)30-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19-20,24-25H,3,6-7,13-14,18H2,1H3,(H,30,35)(H,31,34)/f/h30-31H
InChI_3D	1S/C28H32N4O3/c1-20(22-11-8-12-23(17-22)26(33)21-9-4-2-5-10-21)27(34)31-25(18-32-16-15-29-19-32)28(35)30-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19-20,24-25H,3,6-7,13-14,18H2,1H3,(H,30,35)(H,31,34)/t20-,25+/m0/s1
AuxInfo	1/1/N:25,1,19,2,3,20,21,4,5,6,8,7,22,23,10,11,9,26,12,27,13,15,14,24,28,16,17,18,29,31,32,30,33,34,35/E:(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d10;;d5s6;s7d9;d8s9;s13s14;;;;s19;s19;s20;s21;s22s23;;;s15s17s25;s18s26;s10d12;s11s12s26;s18s24;s17s28;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-9.5256,2.666,0;-9.0282,3.5335,0;-9.028,1.7985,0;-5.2679,5.2673,0;-8.023,3.5336,0;-8.0228,1.7986,0;-5.7641,4.3991,0;-4.2627,5.2688,0;-4.2601,3.5338,0;;-.3065,.9519,0;1.3131,.9519,0;-7.5152,2.6661,0;-5.2652,3.5323,0;-3.7537,4.4021,0;-5.7652,2.6662,0;-1.0037,4.4063,0;1.4976,3.5441,0;5.2818,5.7112,0;4.3419,6.0527,0;5.4618,4.7275,0;3.5742,5.4039,0;4.694,4.0787,0;3.7463,4.4136,0;-2.0052,5.4048,0;.4992,2.5426,0;-2.0037,4.4048,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.9963,4.4109,0;-.5024,3.5411,0;-5.2651,1.8003,0;-.505,5.2731,0;1.999,2.6789,0;-10.0256,2.6659,0;-9.2788,3.9661,0;-9.2786,1.3658,0;-5.5192,5.6996,0;-7.7743,3.9673,0;-7.7741,1.3648,0;-6.2641,4.3983,0;-4.0146,5.703,0;-4.0107,3.1005,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.7818,5.7135,0;5.3674,6.2038,0;4.5912,6.4861,0;3.9581,6.3731,0;5.7137,4.2956,0;5.9307,4.9011,0;3.3235,5.8365,0;3.1042,5.2331,0;4.4473,3.6438,0;5.0788,3.7594,0;3.6622,3.9207,0;-1.5052,5.4056,0;-2.5052,5.404,0;-2.006,5.9048,0;.9992,2.5434,0;-.0008,2.5418,0;-2.0029,3.9048,0;.4969,4.0426,0;1.7457,4.8435,0;-.7517,3.1077,0;
Duplicates	CHEMBL5189306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189306.sdf