CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189422 (2531491)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey LQWRPNYOMCCISX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.234

PSA 48.42

MR 96.9935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.23022

PM7_Total_Energy_ev -3933.56077

PM7_Electronic_Energy_ev -30300.5588

PM7_Dipole_Debye 3.89688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 360.66

PM7_COSMO_Volue_cubic_ang 408.04

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.205412888677902

OPENEYE_Name (2~{E})-6-(cyclopentoxy)-5-methoxy-2-(3-pyridylmethylene)indan-1-one

SMILES c1cc(cnc1)C=C2C(=O)c3cc(c(cc3C2)OC)OC4CCCC4

Canonical_SMILES COc1cc2C/C(=C/c3cccnc3)/C(=O)c2cc1OC1CCCC1

InChI 1/C21H21NO3/c1-24-19-11-15-10-16(9-14-5-4-8-22-13-14)21(23)18(15)12-20(19)25-17-6-2-3-7-17/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3

InChI_3D 1S/C21H21NO3/c1-24-19-11-15-10-16(9-14-5-4-8-22-13-14)21(23)18(15)12-20(19)25-17-6-2-3-7-17/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3/b16-9+

AuxInfo 1/0/N:21,16,17,1,2,18,19,5,14,15,4,3,6,8,9,13,20,7,11,10,12,22,23,25,24/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;s3;s4d10;s7;s12;s8w13;s9s13;;s16;s16;s17;s18s19;;d5s6;d12;s10s20;s11s21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;;5.844,1.2082,0;4.8406,2.9517,0;-.8675,1.5027,0;.8675,1.5027,0;4.844,1.2057,0;.8675,.4975,0;4.3417,2.0786,0;6.348,2.0727,0;5.8463,2.9445,0;4.1691,.4581,0;3.2496,.869,0;1.7328,-.0038,0;3.3564,1.8704,0;9.8364,.5477,0;9.5258,-.4045,0;9.0282,1.1391,0;8.5213,-.4014,0;8.2187,.5519,0;5.8537,4.6765,0;0,2.0104,0;4.3757,-.5203,0;7.348,2.0699,0;6.35,3.8083,0;-1.3001,.2469,0;0,-.5,0;6.0937,.775,0;4.5912,3.3851,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;3.3048,2.3677,0;2.8564,1.8711,0;10.2927,.3435,0;10.0875,.9801,0;9.4723,-.9017,0;10.0146,-.5093,0;9.3637,1.5098,0;8.6943,1.5112,0;8.0317,-.5027,0;8.5714,-.8989,0;7.761,.3508,0;5.4197,4.4284,0;6.2878,4.9246,0;5.6056,5.1106,0;

Duplicates CHEMBL5189422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189422.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	LQWRPNYOMCCISX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.234
PSA	48.42
MR	96.9935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.23022
PM7_Total_Energy_ev	-3933.56077
PM7_Electronic_Energy_ev	-30300.5588
PM7_Dipole_Debye	3.89688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	360.66
PM7_COSMO_Volue_cubic_ang	408.04
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.205412888677902
OPENEYE_Name	(2~{E})-6-(cyclopentoxy)-5-methoxy-2-(3-pyridylmethylene)indan-1-one
SMILES	c1cc(cnc1)C=C2C(=O)c3cc(c(cc3C2)OC)OC4CCCC4
Canonical_SMILES	COc1cc2C/C(=C/c3cccnc3)/C(=O)c2cc1OC1CCCC1
InChI	1/C21H21NO3/c1-24-19-11-15-10-16(9-14-5-4-8-22-13-14)21(23)18(15)12-20(19)25-17-6-2-3-7-17/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3
InChI_3D	1S/C21H21NO3/c1-24-19-11-15-10-16(9-14-5-4-8-22-13-14)21(23)18(15)12-20(19)25-17-6-2-3-7-17/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3/b16-9+
AuxInfo	1/0/N:21,16,17,1,2,18,19,5,14,15,4,3,6,8,9,13,20,7,11,10,12,22,23,25,24/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;s3;s4d10;s7;s12;s8w13;s9s13;;s16;s16;s17;s18s19;;d5s6;d12;s10s20;s11s21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;;5.844,1.2082,0;4.8406,2.9517,0;-.8675,1.5027,0;.8675,1.5027,0;4.844,1.2057,0;.8675,.4975,0;4.3417,2.0786,0;6.348,2.0727,0;5.8463,2.9445,0;4.1691,.4581,0;3.2496,.869,0;1.7328,-.0038,0;3.3564,1.8704,0;9.8364,.5477,0;9.5258,-.4045,0;9.0282,1.1391,0;8.5213,-.4014,0;8.2187,.5519,0;5.8537,4.6765,0;0,2.0104,0;4.3757,-.5203,0;7.348,2.0699,0;6.35,3.8083,0;-1.3001,.2469,0;0,-.5,0;6.0937,.775,0;4.5912,3.3851,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;3.3048,2.3677,0;2.8564,1.8711,0;10.2927,.3435,0;10.0875,.9801,0;9.4723,-.9017,0;10.0146,-.5093,0;9.3637,1.5098,0;8.6943,1.5112,0;8.0317,-.5027,0;8.5714,-.8989,0;7.761,.3508,0;5.4197,4.4284,0;6.2878,4.9246,0;5.6056,5.1106,0;
Duplicates	CHEMBL5189422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189422.sdf