CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100707 (748)

Formula C₁₃H₁₆ClNO₂

MW 253.73

InChIKey WNLMKHMJDVKHSL-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.4455

PSA 38.33

MR 72.1367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.66416

PM7_Total_Energy_ev -2857.36088

PM7_Electronic_Energy_ev -19430.31626

PM7_Dipole_Debye 2.51543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 266.62

PM7_COSMO_Volue_cubic_ang 302.27

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.9031050521016275

OPENEYE_Name (4~{S})-6-chloro-4-ethyl-4-propyl-1~{H}-3,1-benzoxazin-2-one

SMILES c1cc(cc2c1NC(=O)OC2(CC)CCC)Cl

Canonical_SMILES CCC[C@]1(CC)OC(=O)Nc2c1cc(Cl)cc2

InChI 1/C13H16ClNO2/c1-3-7-13(4-2)10-8-9(14)5-6-11(10)15-12(16)17-13/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H16ClNO2/c1-3-7-13(4-2)10-8-9(14)5-6-11(10)15-12(16)17-13/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/t13-/m0/s1

AuxInfo 1/1/N:10,9,13,11,2,1,12,3,6,4,5,7,8,17,14,15,16/F:m/rA:33cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s8s9;s8;s10s12;s5s7;d7;s7s8;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;.8255,2.6065,0;5.0071,3.3832,0;1.4712,1.8429,0;3.7239,1.8491,0;4.3655,2.6161,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;1.2072,2.9294,0;.4437,2.2837,0;.5026,2.9883,0;4.6236,3.704,0;5.3906,3.0624,0;5.3279,3.7667,0;1.853,2.1658,0;1.0894,1.5201,0;3.3404,2.1698,0;4.1075,1.5283,0;4.7491,2.2953,0;3.982,2.9369,0;2.6038,-2.0045,0;

Duplicates CHEMBL100707

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100707.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100707.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100707.sdf

Formula	C₁₃H₁₆ClNO₂
MW	253.73
InChIKey	WNLMKHMJDVKHSL-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.4455
PSA	38.33
MR	72.1367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.66416
PM7_Total_Energy_ev	-2857.36088
PM7_Electronic_Energy_ev	-19430.31626
PM7_Dipole_Debye	2.51543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	266.62
PM7_COSMO_Volue_cubic_ang	302.27
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.9031050521016275
OPENEYE_Name	(4~{S})-6-chloro-4-ethyl-4-propyl-1~{H}-3,1-benzoxazin-2-one
SMILES	c1cc(cc2c1NC(=O)OC2(CC)CCC)Cl
Canonical_SMILES	CCC[C@]1(CC)OC(=O)Nc2c1cc(Cl)cc2
InChI	1/C13H16ClNO2/c1-3-7-13(4-2)10-8-9(14)5-6-11(10)15-12(16)17-13/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H16ClNO2/c1-3-7-13(4-2)10-8-9(14)5-6-11(10)15-12(16)17-13/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)/t13-/m0/s1
AuxInfo	1/1/N:10,9,13,11,2,1,12,3,6,4,5,7,8,17,14,15,16/F:m/rA:33cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s8s9;s8;s10s12;s5s7;d7;s7s8;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;.8255,2.6065,0;5.0071,3.3832,0;1.4712,1.8429,0;3.7239,1.8491,0;4.3655,2.6161,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;1.2072,2.9294,0;.4437,2.2837,0;.5026,2.9883,0;4.6236,3.704,0;5.3906,3.0624,0;5.3279,3.7667,0;1.853,2.1658,0;1.0894,1.5201,0;3.3404,2.1698,0;4.1075,1.5283,0;4.7491,2.2953,0;3.982,2.9369,0;2.6038,-2.0045,0;
Duplicates	CHEMBL100707
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100707.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100707.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100707.sdf