CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186959_p7 (2528842)

Formula C₂₃H₂₇N₂O₃

MW 379.48

InChIKey JOLJORDUUMDYPI-GYXYDKQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 3.1456

PSA 64.17

MR 114.812

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.09847

PM7_Total_Energy_ev -4440.46879

PM7_Electronic_Energy_ev -39445.87219

PM7_Dipole_Debye 12.00097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.204

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 384.46

PM7_COSMO_Volue_cubic_ang 480.72

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 11.204

PM7_Energy_Gap_ev 7.065

PM7_Global_Hardness_ev 3.5325

PM7_Global_Softness_ev 0.28308563340410475

PM7_Chemical_Potential_ev -7.6715

PM7_Electronigativity_ev 7.6715

PM7_Back_Donation_Energy_ev -0.883125

PM7_Electrophilicity_ev 8.330065428167021

OPENEYE_Name [2-[2-[1-(2,2-dimethylchromen-6-yl)vinyl]-5-methoxy-anilino]-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc2c(cc1C(=C)c3ccc(cc3NC(=O)C[NH2+]C)OC)C=CC(O2)(C)C

Canonical_SMILES C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)/p+1/fC23H27N2O3/h24-25H/q+1

InChI_3D 1S/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)/p+1

AuxInfo 1/1/N:15,19,20,21,22,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,25,24,26,28,27/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s10s17;s21s23;d17;s11s18;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s25;/rC:0,1.0057,0;.0054,-2.7475,0;.868,1.5138,0;.0069,-3.7527,0;.868,-.4978,0;-1.7281,-3.7552,0;1.736,-.0012,0;;-.8628,-2.2512,0;-1.7296,-2.75,0;1.7374,1.0057,0;-.8599,-4.2616,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,-.0025,0;-.8653,-.5013,0;-4.1111,-2.375,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-6.7092,-.875,0;-1.7237,-5.7629,0;-4.9771,-1.875,0;-3.2451,-1.875,0;-5.8432,-1.375,0;-4.1111,-3.375,0;2.6052,1.5109,0;-.8584,-5.2616,0;-.4338,1.2544,0;.4377,-2.4962,0;.8678,2.0138,0;.441,-4.0008,0;.8677,-.9978,0;-2.1615,-4.0046,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1647,-.2531,0;-1.7328,.4975,0;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;-6.9592,-1.308,0;-6.4592,-.442,0;-7.1422,-.625,0;-1.9743,-5.3302,0;-1.4731,-6.1955,0;-2.1564,-6.0135,0;-5.2271,-2.308,0;-4.7271,-1.442,0;-3.2451,-1.375,0;-5.5932,-.942,0;-6.0932,-1.808,0;

Duplicates CHEMBL5186959_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p7.sdf

Formula	C₂₃H₂₇N₂O₃
MW	379.48
InChIKey	JOLJORDUUMDYPI-GYXYDKQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	3.1456
PSA	64.17
MR	114.812
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.09847
PM7_Total_Energy_ev	-4440.46879
PM7_Electronic_Energy_ev	-39445.87219
PM7_Dipole_Debye	12.00097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.204
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	384.46
PM7_COSMO_Volue_cubic_ang	480.72
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	11.204
PM7_Energy_Gap_ev	7.065
PM7_Global_Hardness_ev	3.5325
PM7_Global_Softness_ev	0.28308563340410475
PM7_Chemical_Potential_ev	-7.6715
PM7_Electronigativity_ev	7.6715
PM7_Back_Donation_Energy_ev	-0.883125
PM7_Electrophilicity_ev	8.330065428167021
OPENEYE_Name	[2-[2-[1-(2,2-dimethylchromen-6-yl)vinyl]-5-methoxy-anilino]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc2c(cc1C(=C)c3ccc(cc3NC(=O)C[NH2+]C)OC)C=CC(O2)(C)C
Canonical_SMILES	C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)/p+1/fC23H27N2O3/h24-25H/q+1
InChI_3D	1S/C23H26N2O3/c1-15(16-6-9-21-17(12-16)10-11-23(2,3)28-21)19-8-7-18(27-5)13-20(19)25-22(26)14-24-4/h6-13,24H,1,14H2,2-5H3,(H,25,26)/p+1
AuxInfo	1/1/N:15,19,20,21,22,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,25,24,26,28,27/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s10s17;s21s23;d17;s11s18;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s25;/rC:0,1.0057,0;.0054,-2.7475,0;.868,1.5138,0;.0069,-3.7527,0;.868,-.4978,0;-1.7281,-3.7552,0;1.736,-.0012,0;;-.8628,-2.2512,0;-1.7296,-2.75,0;1.7374,1.0057,0;-.8599,-4.2616,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,-.0025,0;-.8653,-.5013,0;-4.1111,-2.375,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-6.7092,-.875,0;-1.7237,-5.7629,0;-4.9771,-1.875,0;-3.2451,-1.875,0;-5.8432,-1.375,0;-4.1111,-3.375,0;2.6052,1.5109,0;-.8584,-5.2616,0;-.4338,1.2544,0;.4377,-2.4962,0;.8678,2.0138,0;.441,-4.0008,0;.8677,-.9978,0;-2.1615,-4.0046,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1647,-.2531,0;-1.7328,.4975,0;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;-6.9592,-1.308,0;-6.4592,-.442,0;-7.1422,-.625,0;-1.9743,-5.3302,0;-1.4731,-6.1955,0;-2.1564,-6.0135,0;-5.2271,-2.308,0;-4.7271,-1.442,0;-3.2451,-1.375,0;-5.5932,-.942,0;-6.0932,-1.808,0;
Duplicates	CHEMBL5186959_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186959_p7.sdf