CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191218_p0 (2533512)

Formula C₂₃H₂₆N₂O₄

MW 394.47

InChIKey DOAQRBCMWVCLTE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.6835

PSA 67.87

MR 113.752

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.54036

PM7_Total_Energy_ev -4729.07454

PM7_Electronic_Energy_ev -39651.17862

PM7_Dipole_Debye 4.06846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 417.25

PM7_COSMO_Volue_cubic_ang 480.64

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.75625

OPENEYE_Name 2-(dimethylamino)-~{N}-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-phenyl]acetamide

SMILES c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)CN(C)C)OC)C=CC(O2)(C)C

Canonical_SMILES COc1ccc(c(c1)NC(=O)CN(C)C)C(=O)c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C23H26N2O4/c1-23(2)11-10-15-12-16(6-9-20(15)29-23)22(27)18-8-7-17(28-5)13-19(18)24-21(26)14-25(3)4/h6-13H,14H2,1-5H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H26N2O4/c1-23(2)11-10-15-12-16(6-9-20(15)29-23)22(27)18-8-7-17(28-5)13-19(18)24-21(26)14-25(3)4/h6-13H,14H2,1-5H3,(H,24,26)

AuxInfo 1/1/N:18,19,20,21,22,1,4,2,3,13,14,5,6,23,7,8,12,9,10,11,16,15,17,24,25,27,26,29,28/E:(1,2)(3,4)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;;;s16;s10s16;s20s21s23;d15;d16;s11s17;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:0,1.0057,0;-2.3807,1.3716,0;.868,1.5138,0;-3.2519,1.8729,0;.868,-.4978,0;-4.1172,.3691,0;1.736,-.0012,0;;-2.3821,.3716,0;-3.246,-.1322,0;1.7374,1.0057,0;-4.1246,1.3742,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-4.1077,-1.6347,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-5.8455,.3603,0;-6.7072,-1.1422,0;-4.9928,2.873,0;-4.9751,-1.1372,0;-3.2431,-1.1322,0;-5.8426,-.6397,0;-.8639,-1.5013,0;-4.1048,-2.6347,0;2.6052,1.5109,0;-4.9914,1.873,0;-.4338,1.2544,0;-1.9476,1.6216,0;.8678,2.0138,0;-3.2512,2.3729,0;.8677,-.9978,0;-4.5491,.1172,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-5.3455,.3617,0;-6.3455,.3588,0;-5.8469,.8603,0;-6.9584,-.71,0;-6.4559,-1.5745,0;-7.1395,-1.3935,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;-4.7264,-.7035,0;-5.2239,-1.571,0;-2.8093,-1.381,0;

Duplicates CHEMBL5191218_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p0.sdf

Formula	C₂₃H₂₆N₂O₄
MW	394.47
InChIKey	DOAQRBCMWVCLTE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.6835
PSA	67.87
MR	113.752
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.54036
PM7_Total_Energy_ev	-4729.07454
PM7_Electronic_Energy_ev	-39651.17862
PM7_Dipole_Debye	4.06846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	417.25
PM7_COSMO_Volue_cubic_ang	480.64
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.75625
OPENEYE_Name	2-(dimethylamino)-~{N}-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-phenyl]acetamide
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)CN(C)C)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1ccc(c(c1)NC(=O)CN(C)C)C(=O)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C23H26N2O4/c1-23(2)11-10-15-12-16(6-9-20(15)29-23)22(27)18-8-7-17(28-5)13-19(18)24-21(26)14-25(3)4/h6-13H,14H2,1-5H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H26N2O4/c1-23(2)11-10-15-12-16(6-9-20(15)29-23)22(27)18-8-7-17(28-5)13-19(18)24-21(26)14-25(3)4/h6-13H,14H2,1-5H3,(H,24,26)
AuxInfo	1/1/N:18,19,20,21,22,1,4,2,3,13,14,5,6,23,7,8,12,9,10,11,16,15,17,24,25,27,26,29,28/E:(1,2)(3,4)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;;;s16;s10s16;s20s21s23;d15;d16;s11s17;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:0,1.0057,0;-2.3807,1.3716,0;.868,1.5138,0;-3.2519,1.8729,0;.868,-.4978,0;-4.1172,.3691,0;1.736,-.0012,0;;-2.3821,.3716,0;-3.246,-.1322,0;1.7374,1.0057,0;-4.1246,1.3742,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-4.1077,-1.6347,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-5.8455,.3603,0;-6.7072,-1.1422,0;-4.9928,2.873,0;-4.9751,-1.1372,0;-3.2431,-1.1322,0;-5.8426,-.6397,0;-.8639,-1.5013,0;-4.1048,-2.6347,0;2.6052,1.5109,0;-4.9914,1.873,0;-.4338,1.2544,0;-1.9476,1.6216,0;.8678,2.0138,0;-3.2512,2.3729,0;.8677,-.9978,0;-4.5491,.1172,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-5.3455,.3617,0;-6.3455,.3588,0;-5.8469,.8603,0;-6.9584,-.71,0;-6.4559,-1.5745,0;-7.1395,-1.3935,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;-4.7264,-.7035,0;-5.2239,-1.571,0;-2.8093,-1.381,0;
Duplicates	CHEMBL5191218_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p0.sdf