CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191218_p7 (2533513)

Formula C₂₃H₂₇N₂O₄

MW 395.48

InChIKey DOAQRBCMWVCLTE-WDDYDOCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 2.2664

PSA 69.07

MR 115.01

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.80513

PM7_Total_Energy_ev -4736.27055

PM7_Electronic_Energy_ev -39441.12368

PM7_Dipole_Debye 21.7121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.669

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 428.62

PM7_COSMO_Volue_cubic_ang 483.25

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 10.669

PM7_Energy_Gap_ev 6.62

PM7_Global_Hardness_ev 3.31

PM7_Global_Softness_ev 0.3021148036253776

PM7_Chemical_Potential_ev -7.359

PM7_Electronigativity_ev 7.359

PM7_Back_Donation_Energy_ev -0.8275

PM7_Electrophilicity_ev 8.180495619335348

OPENEYE_Name [2-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-anilino]-2-oxo-ethyl]-dimethyl-ammonium

SMILES c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)C[NH+](C)C)OC)C=CC(O2)(C)C

Canonical_SMILES COc1ccc(c(c1)NC(=O)C[NH+](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)/p+1/fC23H27N2O4/h24-25H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:0,1.0057,0;.0044,-1.9975,0;.868,1.5138,0;.0058,-3.0027,0;.868,-.4978,0;-1.7292,-3.0052,0;1.736,-.0012,0;;-.8639,-1.5013,0;-1.7306,-2,0;1.7374,1.0057,0;-.8609,-3.5116,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-3.4627,-2,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-5.6947,-1.866,0;-6.0608,-.5,0;-1.7248,-5.0129,0;-4.3287,-1.5,0;-2.5967,-1.5,0;-5.1947,-1,0;-1.732,-.0025,0;-3.4627,-3,0;2.6052,1.5109,0;-.8595,-4.5116,0;-.4338,1.2544,0;.4366,-1.7462,0;.8678,2.0138,0;.4399,-3.2508,0;.8677,-.9978,0;-2.1626,-3.2546,0;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;-5.2617,-2.116,0;-6.1277,-1.616,0;-5.9447,-2.299,0;-6.3108,-.933,0;-5.8108,-.067,0;-6.4938,-.25,0;-1.9754,-4.5802,0;-1.4742,-5.4455,0;-2.1575,-5.2635,0;-4.5787,-1.933,0;-4.0787,-1.067,0;-2.5967,-1,0;-4.9447,-.567,0;

Duplicates CHEMBL5191218_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p7.sdf

Formula	C₂₃H₂₇N₂O₄
MW	395.48
InChIKey	DOAQRBCMWVCLTE-WDDYDOCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	2.2664
PSA	69.07
MR	115.01
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.80513
PM7_Total_Energy_ev	-4736.27055
PM7_Electronic_Energy_ev	-39441.12368
PM7_Dipole_Debye	21.7121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.669
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	428.62
PM7_COSMO_Volue_cubic_ang	483.25
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	10.669
PM7_Energy_Gap_ev	6.62
PM7_Global_Hardness_ev	3.31
PM7_Global_Softness_ev	0.3021148036253776
PM7_Chemical_Potential_ev	-7.359
PM7_Electronigativity_ev	7.359
PM7_Back_Donation_Energy_ev	-0.8275
PM7_Electrophilicity_ev	8.180495619335348
OPENEYE_Name	[2-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-anilino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)C[NH+](C)C)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1ccc(c(c1)NC(=O)C[NH+](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)/p+1/fC23H27N2O4/h24-25H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:0,1.0057,0;.0044,-1.9975,0;.868,1.5138,0;.0058,-3.0027,0;.868,-.4978,0;-1.7292,-3.0052,0;1.736,-.0012,0;;-.8639,-1.5013,0;-1.7306,-2,0;1.7374,1.0057,0;-.8609,-3.5116,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-3.4627,-2,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-5.6947,-1.866,0;-6.0608,-.5,0;-1.7248,-5.0129,0;-4.3287,-1.5,0;-2.5967,-1.5,0;-5.1947,-1,0;-1.732,-.0025,0;-3.4627,-3,0;2.6052,1.5109,0;-.8595,-4.5116,0;-.4338,1.2544,0;.4366,-1.7462,0;.8678,2.0138,0;.4399,-3.2508,0;.8677,-.9978,0;-2.1626,-3.2546,0;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;-5.2617,-2.116,0;-6.1277,-1.616,0;-5.9447,-2.299,0;-6.3108,-.933,0;-5.8108,-.067,0;-6.4938,-.25,0;-1.9754,-4.5802,0;-1.4742,-5.4455,0;-2.1575,-5.2635,0;-4.5787,-1.933,0;-4.0787,-1.067,0;-2.5967,-1,0;-4.9447,-.567,0;
Duplicates	CHEMBL5191218_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191218_p7.sdf