CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110500 (11347)

Formula C₂₁H₂₃NO₃

MW 337.42

InChIKey JBOPRDDEASNCFX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.2406

PSA 55.4

MR 98.9412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.91845

PM7_Total_Energy_ev -3962.16861

PM7_Electronic_Energy_ev -33173.7195

PM7_Dipole_Debye 5.61777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 340

PM7_COSMO_Volue_cubic_ang 422.62

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.629797568710359

OPENEYE_Name 2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)Nc2c(ccc3c2OCCC3=O)C)(C)C

Canonical_SMILES O=C1CCOc2c1ccc(c2NC(=O)C(Cc1ccccc1)(C)C)C

InChI 1/C21H23NO3/c1-14-9-10-16-17(23)11-12-25-19(16)18(14)22-20(24)21(2,3)13-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H23NO3/c1-14-9-10-16-17(23)11-12-25-19(16)18(14)22-20(24)21(2,3)13-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,22,24)

AuxInfo 1/1/N:17,18,19,1,2,3,5,6,7,4,15,16,20,10,9,8,13,11,12,14,21,22,23,24,25/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s8;;s13;s15;s10;;;s9;s14s18s19s20;s11s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.7317,8.0245,0;2.5994,7.5273,0;.8644,7.5267,0;.868,-.4978,0;2.5998,6.5221,0;.8648,6.5215,0;;1.736,-.0012,0;1.7324,6.0141,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;.7331,4.0138,0;2.7331,4.0145,0;1.7328,5.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.7316,8.5245,0;3.032,7.7781,0;.4317,7.7772,0;.8677,-.9978,0;3.0336,6.2735,0;.4311,6.2726,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;2.2328,5.0143,0;1.2328,5.0139,0;.4345,2.7636,0;

Duplicates CHEMBL110500

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110500.sdf

Formula	C₂₁H₂₃NO₃
MW	337.42
InChIKey	JBOPRDDEASNCFX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.2406
PSA	55.4
MR	98.9412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.91845
PM7_Total_Energy_ev	-3962.16861
PM7_Electronic_Energy_ev	-33173.7195
PM7_Dipole_Debye	5.61777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	340
PM7_COSMO_Volue_cubic_ang	422.62
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.629797568710359
OPENEYE_Name	2,2-dimethyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)Nc2c(ccc3c2OCCC3=O)C)(C)C
Canonical_SMILES	O=C1CCOc2c1ccc(c2NC(=O)C(Cc1ccccc1)(C)C)C
InChI	1/C21H23NO3/c1-14-9-10-16-17(23)11-12-25-19(16)18(14)22-20(24)21(2,3)13-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H23NO3/c1-14-9-10-16-17(23)11-12-25-19(16)18(14)22-20(24)21(2,3)13-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,22,24)
AuxInfo	1/1/N:17,18,19,1,2,3,5,6,7,4,15,16,20,10,9,8,13,11,12,14,21,22,23,24,25/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s8;;s13;s15;s10;;;s9;s14s18s19s20;s11s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.7317,8.0245,0;2.5994,7.5273,0;.8644,7.5267,0;.868,-.4978,0;2.5998,6.5221,0;.8648,6.5215,0;;1.736,-.0012,0;1.7324,6.0141,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;.7331,4.0138,0;2.7331,4.0145,0;1.7328,5.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.7316,8.5245,0;3.032,7.7781,0;.4317,7.7772,0;.8677,-.9978,0;3.0336,6.2735,0;.4311,6.2726,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;2.2328,5.0143,0;1.2328,5.0139,0;.4345,2.7636,0;
Duplicates	CHEMBL110500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110500.sdf