CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198147 (2541054)

Formula C₁₆H₁₃ClN₂O₂

MW 300.74

InChIKey UHAXQGQBBDFZGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

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 2.96

logP 3.6598

PSA 46.34

MR 87.437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.0409

PM7_Total_Energy_ev -3370.03902

PM7_Electronic_Energy_ev -23189.40405

PM7_Dipole_Debye 3.99167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 299.77

PM7_COSMO_Volue_cubic_ang 330.27

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 3.0198819676342152

OPENEYE_Name 6-chloro-3-pyrrolidin-1-yl-chromeno[3,2-c]pyridin-10-one

SMILES c1cc2c(c(c1)Cl)oc3cc(ncc3c2=O)N4CCCC4

Canonical_SMILES Clc1cccc2c1oc1cc(ncc1c2=O)N1CCCC1

InChI 1/C16H13ClN2O2/c17-12-5-3-4-10-15(20)11-9-18-14(19-6-1-2-7-19)8-13(11)21-16(10)12/h3-5,8-9H,1-2,6-7H2

InChI_3D 1S/C16H13ClN2O2/c17-12-5-3-4-10-15(20)11-9-18-14(19-6-1-2-7-19)8-13(11)21-16(10)12/h3-5,8-9H,1-2,6-7H2

AuxInfo 1/0/N:13,14,1,2,3,15,16,4,5,6,7,10,8,11,12,9,21,17,18,19,20/E:(1,2)(6,7)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4s7;d6;d3s9;s4;s6s7;;s13;s13;s14;s5d11;s11s15s16;d12;s8s9;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8739,.5066,0;.0004,-1.0081,0;-4.3475,-1.5061,0;-4.3475,.5051,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0085,0;-1.7416,-1.0087,0;-.8732,-1.5096,0;-5.2154,-1.0085,0;-2.6142,.5039,0;-7.667,-1.8474,0;-7.1663,-2.7147,0;-6.996,-1.106,0;-6.1861,-2.5088,0;-5.2154,-.0028,0;-6.0807,-1.5098,0;-2.6169,1.5039,0;-2.6116,-1.5074,0;-.8742,-2.5096,0;.4332,.2497,0;-.8748,1.0066,0;.4332,-1.2585,0;-4.3477,-2.0061,0;-4.3475,1.0051,0;-8.0718,-2.1409,0;-8.0009,-1.4752,0;-7.0125,-3.1905,0;-7.6232,-2.9177,0;-7.4003,-.8119,0;-6.7466,-.6727,0;-5.6861,-2.5094,0;-6.1347,-3.0062,0;

Duplicates CHEMBL5198147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198147.sdf

Formula	C₁₆H₁₃ClN₂O₂
MW	300.74
InChIKey	UHAXQGQBBDFZGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
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	2.96
logP	3.6598
PSA	46.34
MR	87.437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.0409
PM7_Total_Energy_ev	-3370.03902
PM7_Electronic_Energy_ev	-23189.40405
PM7_Dipole_Debye	3.99167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	299.77
PM7_COSMO_Volue_cubic_ang	330.27
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	3.0198819676342152
OPENEYE_Name	6-chloro-3-pyrrolidin-1-yl-chromeno[3,2-c]pyridin-10-one
SMILES	c1cc2c(c(c1)Cl)oc3cc(ncc3c2=O)N4CCCC4
Canonical_SMILES	Clc1cccc2c1oc1cc(ncc1c2=O)N1CCCC1
InChI	1/C16H13ClN2O2/c17-12-5-3-4-10-15(20)11-9-18-14(19-6-1-2-7-19)8-13(11)21-16(10)12/h3-5,8-9H,1-2,6-7H2
InChI_3D	1S/C16H13ClN2O2/c17-12-5-3-4-10-15(20)11-9-18-14(19-6-1-2-7-19)8-13(11)21-16(10)12/h3-5,8-9H,1-2,6-7H2
AuxInfo	1/0/N:13,14,1,2,3,15,16,4,5,6,7,10,8,11,12,9,21,17,18,19,20/E:(1,2)(6,7)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4s7;d6;d3s9;s4;s6s7;;s13;s13;s14;s5d11;s11s15s16;d12;s8s9;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8739,.5066,0;.0004,-1.0081,0;-4.3475,-1.5061,0;-4.3475,.5051,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0085,0;-1.7416,-1.0087,0;-.8732,-1.5096,0;-5.2154,-1.0085,0;-2.6142,.5039,0;-7.667,-1.8474,0;-7.1663,-2.7147,0;-6.996,-1.106,0;-6.1861,-2.5088,0;-5.2154,-.0028,0;-6.0807,-1.5098,0;-2.6169,1.5039,0;-2.6116,-1.5074,0;-.8742,-2.5096,0;.4332,.2497,0;-.8748,1.0066,0;.4332,-1.2585,0;-4.3477,-2.0061,0;-4.3475,1.0051,0;-8.0718,-2.1409,0;-8.0009,-1.4752,0;-7.0125,-3.1905,0;-7.6232,-2.9177,0;-7.4003,-.8119,0;-6.7466,-.6727,0;-5.6861,-2.5094,0;-6.1347,-3.0062,0;
Duplicates	CHEMBL5198147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198147.sdf