CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197037_s0_p0 (2539890)

Formula C₂₈H₃₈N₄O₄

MW 494.63

InChIKey FJHFGQQIKOQYDG-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 5.0171

PSA 90.98

MR 140.893

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.00667

PM7_Total_Energy_ev -5876.49804

PM7_Electronic_Energy_ev -62490.77001

PM7_Dipole_Debye 5.3828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 451.87

PM7_COSMO_Volue_cubic_ang 658.71

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.3529977855202553

OPENEYE_Name [(8-anilino-8-oxo-octanoyl)amino] ~{N}-methyl-~{N}-[2-[methyl-[(1~{R},2~{S})-2-phenylcyclopropyl]amino]ethyl]carbamate

SMILES c1ccc(cc1)C2CC2N(C)CCN(C(=O)ONC(=O)CCCCCCC(=O)Nc3ccccc3)C

Canonical_SMILES O=C(NOC(=O)N(CCN([C@@H]1C[C@H]1c1ccccc1)C)C)CCCCCCC(=O)Nc1ccccc1

InChI 1/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/t24-,25+/m0/s1

AuxInfo 1/1/N:20,19,25,26,1,2,3,4,5,6,23,24,7,8,9,10,21,22,28,27,16,11,12,17,18,13,14,15,29,30,32,31,33,34,35,36/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s16;s16s17;;;s13;s14;s21;s22;s23;s24s25;;s27;s12s13;s14;s15s19s27;s18s20s28;d13;d14;d15;s15s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;11.1246,17.5335,0;-.8675,.4975,0;.8675,.4975,0;10.1404,17.7107,0;11.4687,16.5946,0;-.8675,1.5027,0;.8675,1.5027,0;9.4938,16.9412,0;10.822,15.825,0;0,2.0104,0;9.8313,15.9944,0;8.2032,15.4032,0;3.6999,10.0441,0;1.0871,9.6273,0;.9849,3.9337,0;0,3.7604,0;.342,4.7021,0;-.5409,9.0361,0;2.4525,5.8675,0;7.5599,14.6376,0;4.3432,10.8097,0;6.9166,13.872,0;4.9865,11.5753,0;6.2732,13.1064,0;5.6299,12.3409,0;.7851,7.9218,0;1.1265,6.9818,0;9.1879,15.2288,0;2.7152,10.2185,0;.4438,8.8617,0;1.4678,6.0419,0;7.8619,16.3431,0;4.0412,9.1042,0;.7458,10.5672,0;2.0718,9.4529,0;0,-.5,0;11.4463,17.9163,0;-1.3001,.2469,0;1.3001,.2469,0;9.9704,18.181,0;11.9612,16.5081,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0017,17.0298,0;10.9941,15.3555,0;1.1555,3.4637,0;1.4182,4.1832,0;-.4924,3.847,0;-.091,4.9521,0;-.4537,9.5284,0;-.6281,8.5437,0;-1.0332,9.1232,0;2.3653,5.3752,0;2.9449,5.7803,0;2.5397,6.3599,0;7.1771,14.9593,0;7.9427,14.3159,0;4.726,10.488,0;3.9604,11.1314,0;6.5338,14.1937,0;7.2994,13.5504,0;5.3693,11.2536,0;4.6037,11.897,0;5.8904,13.4281,0;6.656,12.7848,0;6.0127,12.0192,0;5.2471,12.6625,0;1.2551,8.0924,0;.3152,7.7511,0;.6565,6.8111,0;1.5965,7.1525,0;9.3586,14.7589,0;2.5445,10.6885,0;

Duplicates CHEMBL5197037_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p0.sdf

Formula	C₂₈H₃₈N₄O₄
MW	494.63
InChIKey	FJHFGQQIKOQYDG-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	5.0171
PSA	90.98
MR	140.893
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.00667
PM7_Total_Energy_ev	-5876.49804
PM7_Electronic_Energy_ev	-62490.77001
PM7_Dipole_Debye	5.3828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	451.87
PM7_COSMO_Volue_cubic_ang	658.71
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.3529977855202553
OPENEYE_Name	[(8-anilino-8-oxo-octanoyl)amino] ~{N}-methyl-~{N}-[2-[methyl-[(1~{R},2~{S})-2-phenylcyclopropyl]amino]ethyl]carbamate
SMILES	c1ccc(cc1)C2CC2N(C)CCN(C(=O)ONC(=O)CCCCCCC(=O)Nc3ccccc3)C
Canonical_SMILES	O=C(NOC(=O)N(CCN([C@@H]1C[C@H]1c1ccccc1)C)C)CCCCCCC(=O)Nc1ccccc1
InChI	1/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/t24-,25+/m0/s1
AuxInfo	1/1/N:20,19,25,26,1,2,3,4,5,6,23,24,7,8,9,10,21,22,28,27,16,11,12,17,18,13,14,15,29,30,32,31,33,34,35,36/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s16;s16s17;;;s13;s14;s21;s22;s23;s24s25;;s27;s12s13;s14;s15s19s27;s18s20s28;d13;d14;d15;s15s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;11.1246,17.5335,0;-.8675,.4975,0;.8675,.4975,0;10.1404,17.7107,0;11.4687,16.5946,0;-.8675,1.5027,0;.8675,1.5027,0;9.4938,16.9412,0;10.822,15.825,0;0,2.0104,0;9.8313,15.9944,0;8.2032,15.4032,0;3.6999,10.0441,0;1.0871,9.6273,0;.9849,3.9337,0;0,3.7604,0;.342,4.7021,0;-.5409,9.0361,0;2.4525,5.8675,0;7.5599,14.6376,0;4.3432,10.8097,0;6.9166,13.872,0;4.9865,11.5753,0;6.2732,13.1064,0;5.6299,12.3409,0;.7851,7.9218,0;1.1265,6.9818,0;9.1879,15.2288,0;2.7152,10.2185,0;.4438,8.8617,0;1.4678,6.0419,0;7.8619,16.3431,0;4.0412,9.1042,0;.7458,10.5672,0;2.0718,9.4529,0;0,-.5,0;11.4463,17.9163,0;-1.3001,.2469,0;1.3001,.2469,0;9.9704,18.181,0;11.9612,16.5081,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0017,17.0298,0;10.9941,15.3555,0;1.1555,3.4637,0;1.4182,4.1832,0;-.4924,3.847,0;-.091,4.9521,0;-.4537,9.5284,0;-.6281,8.5437,0;-1.0332,9.1232,0;2.3653,5.3752,0;2.9449,5.7803,0;2.5397,6.3599,0;7.1771,14.9593,0;7.9427,14.3159,0;4.726,10.488,0;3.9604,11.1314,0;6.5338,14.1937,0;7.2994,13.5504,0;5.3693,11.2536,0;4.6037,11.897,0;5.8904,13.4281,0;6.656,12.7848,0;6.0127,12.0192,0;5.2471,12.6625,0;1.2551,8.0924,0;.3152,7.7511,0;.6565,6.8111,0;1.5965,7.1525,0;9.3586,14.7589,0;2.5445,10.6885,0;
Duplicates	CHEMBL5197037_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p0.sdf