CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100344 (368)

Formula C₁₅H₁₄ClNO₃

MW 291.73

InChIKey MSFCQLQAPPROAG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.2952

PSA 47.56

MR 78.8837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.60971

PM7_Total_Energy_ev -3367.77956

PM7_Electronic_Energy_ev -22765.34507

PM7_Dipole_Debye 2.10247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 307.62

PM7_COSMO_Volue_cubic_ang 336.07

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 2.8938623103850643

OPENEYE_Name (4~{S})-6-chloro-4-cyclopropyl-4-(3-methoxyprop-1-ynyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CCOC)C1(c2cc(ccc2NC(=O)O1)Cl)C3CC3

Canonical_SMILES COCC#C[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C1CC1

InChI 1/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)/t15-/m1/s1

AuxInfo 1/1/N:14,2,10,11,4,3,1,15,5,12,8,6,7,9,13,20,16,17,19,18/E:(3,4)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s10s11;s1s6s12;;s2;s7s9;d9;s9s13;s14s15;s8;s3;s4;s5;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s16;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.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;4.5928,1.3501,0;4.5915,2.3501,0;3.7239,1.8491,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;5.0853,1.2641,0;4.4227,.8799,0;4.4203,2.8199,0;5.0839,2.4374,0;3.4022,2.2318,0;-.2456,4.6474,0;-1.0092,4.0017,0;-.9503,4.7063,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;

Duplicates CHEMBL100344

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.sdf

Formula	C₁₅H₁₄ClNO₃
MW	291.73
InChIKey	MSFCQLQAPPROAG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.2952
PSA	47.56
MR	78.8837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.60971
PM7_Total_Energy_ev	-3367.77956
PM7_Electronic_Energy_ev	-22765.34507
PM7_Dipole_Debye	2.10247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	307.62
PM7_COSMO_Volue_cubic_ang	336.07
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	2.8938623103850643
OPENEYE_Name	(4~{S})-6-chloro-4-cyclopropyl-4-(3-methoxyprop-1-ynyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CCOC)C1(c2cc(ccc2NC(=O)O1)Cl)C3CC3
Canonical_SMILES	COCC#C[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C1CC1
InChI	1/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)/t15-/m1/s1
AuxInfo	1/1/N:14,2,10,11,4,3,1,15,5,12,8,6,7,9,13,20,16,17,19,18/E:(3,4)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s10s11;s1s6s12;;s2;s7s9;d9;s9s13;s14s15;s8;s3;s4;s5;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s16;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.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;4.5928,1.3501,0;4.5915,2.3501,0;3.7239,1.8491,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;5.0853,1.2641,0;4.4227,.8799,0;4.4203,2.8199,0;5.0839,2.4374,0;3.4022,2.2318,0;-.2456,4.6474,0;-1.0092,4.0017,0;-.9503,4.7063,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;
Duplicates	CHEMBL100344
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100344.sdf