CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101808_s0 (1943)

Formula C₂₅H₂₂N₂O₄

MW 414.46

InChIKey BHMKPPGZJJEFPF-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.3537

PSA 95.5

MR 117.698

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.66979

PM7_Total_Energy_ev -4920.99105

PM7_Electronic_Energy_ev -39660.57532

PM7_Dipole_Debye 4.27859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 437.09

PM7_COSMO_Volue_cubic_ang 504.63

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 3.5045918105459637

OPENEYE_Name (~{E})-3-[4-[[(1~{R})-2-(benzylamino)-2-oxo-1-phenyl-ethyl]carbamoyl]phenyl]prop-2-enoic acid

SMILES c1ccc(cc1)CNC(=O)C(c2ccccc2)NC(=O)c3ccc(cc3)C=CC(=O)O

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1)C(=O)N[C@H](c1ccccc1)C(=O)NCc1ccccc1

InChI 1/C25H22N2O4/c28-22(29)16-13-18-11-14-21(15-12-18)24(30)27-23(20-9-5-2-6-10-20)25(31)26-17-19-7-3-1-4-8-19/h1-16,23H,17H2,(H,26,31)(H,27,30)(H,28,29)/f/h26-28H

InChI_3D 1S/C25H22N2O4/c28-22(29)16-13-18-11-14-21(15-12-18)24(30)27-23(20-9-5-2-6-10-20)25(31)26-17-19-7-3-1-4-8-19/h1-16,23H,17H2,(H,26,31)(H,27,30)(H,28,29)/b16-13+/t23-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,13,14,7,8,19,9,10,20,24,15,17,18,16,22,25,21,23,27,26,29,31,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(28,29)/F:1,2,3,4,5,6,11,12,13,14,7,8,19,9,10,20,24,15,17,18,16,22,25,21,23,27,26,31,29,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s8;s3;d4;s5;d6;s7d8;s9d10;d11s12;d13s14;s15;w19;s16;s20;;s17;s18s23;s21s25;s23s24;d21;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s25;s26;s27;s31;/rC:;-.866,9.2708,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,8.7733,0;.0015,8.7733,0;-4.8789,5.5119,0;-4.8789,3.7769,0;-3.8737,5.5119,0;-3.8737,3.7769,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.7681,0;.0015,7.7681,0;-5.3764,4.6444,0;-3.366,4.6444,0;0,2.0104,0;-.866,7.2604,0;-6.3764,4.6444,0;-6.8764,3.7783,0;-2.366,4.6444,0;-7.8764,3.7783,0;-.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.866,3.7783,0;-8.3764,4.6444,0;-1.7321,4.0104,0;-8.3764,2.9123,0;0,-.5,0;-.866,9.7708,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,9.0239,0;.4341,9.0239,0;-5.1296,5.9445,0;-5.1296,3.3442,0;-3.625,5.9456,0;-3.625,3.3431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,7.5194,0;.4352,7.5194,0;-6.6264,5.0774,0;-6.6264,3.3453,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-2.116,5.9434,0;.433,4.2604,0;-8.8764,2.9123,0;

Duplicates CHEMBL101808_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101808_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101808_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101808_s0.sdf

Formula	C₂₅H₂₂N₂O₄
MW	414.46
InChIKey	BHMKPPGZJJEFPF-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.3537
PSA	95.5
MR	117.698
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.66979
PM7_Total_Energy_ev	-4920.99105
PM7_Electronic_Energy_ev	-39660.57532
PM7_Dipole_Debye	4.27859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	437.09
PM7_COSMO_Volue_cubic_ang	504.63
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	3.5045918105459637
OPENEYE_Name	(~{E})-3-[4-[[(1~{R})-2-(benzylamino)-2-oxo-1-phenyl-ethyl]carbamoyl]phenyl]prop-2-enoic acid
SMILES	c1ccc(cc1)CNC(=O)C(c2ccccc2)NC(=O)c3ccc(cc3)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)C(=O)N[C@H](c1ccccc1)C(=O)NCc1ccccc1
InChI	1/C25H22N2O4/c28-22(29)16-13-18-11-14-21(15-12-18)24(30)27-23(20-9-5-2-6-10-20)25(31)26-17-19-7-3-1-4-8-19/h1-16,23H,17H2,(H,26,31)(H,27,30)(H,28,29)/f/h26-28H
InChI_3D	1S/C25H22N2O4/c28-22(29)16-13-18-11-14-21(15-12-18)24(30)27-23(20-9-5-2-6-10-20)25(31)26-17-19-7-3-1-4-8-19/h1-16,23H,17H2,(H,26,31)(H,27,30)(H,28,29)/b16-13+/t23-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,13,14,7,8,19,9,10,20,24,15,17,18,16,22,25,21,23,27,26,29,31,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(28,29)/F:1,2,3,4,5,6,11,12,13,14,7,8,19,9,10,20,24,15,17,18,16,22,25,21,23,27,26,31,29,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s8;s3;d4;s5;d6;s7d8;s9d10;d11s12;d13s14;s15;w19;s16;s20;;s17;s18s23;s21s25;s23s24;d21;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s25;s26;s27;s31;/rC:;-.866,9.2708,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,8.7733,0;.0015,8.7733,0;-4.8789,5.5119,0;-4.8789,3.7769,0;-3.8737,5.5119,0;-3.8737,3.7769,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.7681,0;.0015,7.7681,0;-5.3764,4.6444,0;-3.366,4.6444,0;0,2.0104,0;-.866,7.2604,0;-6.3764,4.6444,0;-6.8764,3.7783,0;-2.366,4.6444,0;-7.8764,3.7783,0;-.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.866,3.7783,0;-8.3764,4.6444,0;-1.7321,4.0104,0;-8.3764,2.9123,0;0,-.5,0;-.866,9.7708,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,9.0239,0;.4341,9.0239,0;-5.1296,5.9445,0;-5.1296,3.3442,0;-3.625,5.9456,0;-3.625,3.3431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,7.5194,0;.4352,7.5194,0;-6.6264,5.0774,0;-6.6264,3.3453,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-2.116,5.9434,0;.433,4.2604,0;-8.8764,2.9123,0;
Duplicates	CHEMBL101808_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101808_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101808_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101808_s0.sdf