CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187545_p7 (2529468)

Formula C₂₄H₂₉N₂O₃

MW 393.5

InChIKey QKJWIRJHTUJVJH-DRWMEKAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

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 4.69

logP 3.5357

PSA 64.17

MR 119.619

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.19353

PM7_Total_Energy_ev -4590.61488

PM7_Electronic_Energy_ev -41989.96699

PM7_Dipole_Debye 11.65065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.165

PM7_LUMO_Energy_ev -3.98

PM7_COSMO_Area_square_ang 398.27

PM7_COSMO_Volue_cubic_ang 504.87

PM7_Electron_Affinity_ev 3.98

PM7_Ionization_Energy_ev 11.165

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -7.5725

PM7_Electronigativity_ev 7.5725

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 7.980898573416841

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

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

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

InChI 1/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)/p+1/fC24H29N2O3/h25-26H/q+1

InChI_3D 1S/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)/p+1

AuxInfo 1/1/N:21,15,19,20,22,24,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,26,25,27,29,28/E:(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s21;s10s17;s23s24;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;s24;s25;s26;s26;/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;-.8639,-1.5013,0;-.8653,-.5013,0;-4.1077,-1.6347,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-4.0961,-5.6347,0;-4.9928,2.873,0;-4.1048,-2.6347,0;-4.099,-4.6347,0;-3.2431,-1.1322,0;-4.1019,-3.6347,0;-4.9751,-1.1372,0;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;-1.2965,-1.7519,0;-.4305,-1.7506,0;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;-4.5961,-5.6362,0;-3.5961,-5.6333,0;-4.0946,-6.1347,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;-4.6048,-2.6362,0;-3.6048,-2.6333,0;-3.599,-4.6333,0;-4.599,-4.6362,0;-2.8093,-1.381,0;-4.6019,-3.6362,0;-3.6019,-3.6333,0;

Duplicates CHEMBL5187545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p7.sdf

Formula	C₂₄H₂₉N₂O₃
MW	393.5
InChIKey	QKJWIRJHTUJVJH-DRWMEKAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
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	4.69
logP	3.5357
PSA	64.17
MR	119.619
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.19353
PM7_Total_Energy_ev	-4590.61488
PM7_Electronic_Energy_ev	-41989.96699
PM7_Dipole_Debye	11.65065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.165
PM7_LUMO_Energy_ev	-3.98
PM7_COSMO_Area_square_ang	398.27
PM7_COSMO_Volue_cubic_ang	504.87
PM7_Electron_Affinity_ev	3.98
PM7_Ionization_Energy_ev	11.165
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-7.5725
PM7_Electronigativity_ev	7.5725
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	7.980898573416841
OPENEYE_Name	[2-[2-[1-(2,2-dimethylchromen-6-yl)vinyl]-5-methoxy-anilino]-2-oxo-ethyl]-ethyl-ammonium
SMILES	c1cc2c(cc1C(=C)c3ccc(cc3NC(=O)C[NH2+]CC)OC)C=CC(O2)(C)C
Canonical_SMILES	CC[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)/p+1/fC24H29N2O3/h25-26H/q+1
InChI_3D	1S/C24H28N2O3/c1-6-25-15-23(27)26-21-14-19(28-5)8-9-20(21)16(2)17-7-10-22-18(13-17)11-12-24(3,4)29-22/h7-14,25H,2,6,15H2,1,3-5H3,(H,26,27)/p+1
AuxInfo	1/1/N:21,15,19,20,22,24,1,4,2,3,13,14,5,6,23,16,8,7,12,9,10,11,17,18,26,25,27,29,28/E:(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;;s8s9d15;;s14;s18;s18;;;s17;s21;s10s17;s23s24;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;s24;s25;s26;s26;/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;-.8639,-1.5013,0;-.8653,-.5013,0;-4.1077,-1.6347,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-4.0961,-5.6347,0;-4.9928,2.873,0;-4.1048,-2.6347,0;-4.099,-4.6347,0;-3.2431,-1.1322,0;-4.1019,-3.6347,0;-4.9751,-1.1372,0;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;-1.2965,-1.7519,0;-.4305,-1.7506,0;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;-4.5961,-5.6362,0;-3.5961,-5.6333,0;-4.0946,-6.1347,0;-4.4928,2.8737,0;-5.4928,2.8723,0;-4.9935,3.373,0;-4.6048,-2.6362,0;-3.6048,-2.6333,0;-3.599,-4.6333,0;-4.599,-4.6362,0;-2.8093,-1.381,0;-4.6019,-3.6362,0;-3.6019,-3.6333,0;
Duplicates	CHEMBL5187545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187545_p7.sdf