CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196667 (2539483)

Formula C₁₅H₁₈ClFN₂O₂

MW 312.77

InChIKey DHIGHMQJWJSUEL-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.4496

PSA 50.36

MR 87.0044

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.81557

PM7_Total_Energy_ev -3781.59804

PM7_Electronic_Energy_ev -27587.92633

PM7_Dipole_Debye 7.32851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 296.73

PM7_COSMO_Volue_cubic_ang 350.73

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.6901221954657584

OPENEYE_Name 8-chloro-5-(2-fluoroethoxy)spiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-2-one

SMILES c1cc(c2c(c1OCCF)C3(CCCCC3)NC(=O)N2)Cl

Canonical_SMILES FCCOc1ccc(c2c1C1(CCCCC1)NC(=O)N2)Cl

InChI 1/C15H18ClFN2O2/c16-10-4-5-11(21-9-8-17)12-13(10)18-14(20)19-15(12)6-2-1-3-7-15/h4-5H,1-3,6-9H2,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C15H18ClFN2O2/c16-10-4-5-11(21-9-8-17)12-13(10)18-14(20)19-15(12)6-2-1-3-7-15/h4-5H,1-3,6-9H2,(H2,18,19,20)

AuxInfo 1/1/N:8,9,10,2,1,11,12,15,14,6,5,3,4,7,13,21,20,16,17,18,19/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s8;s8;s9;s10;s3s11s12;;s14;s4s7;s7s13;d7;s5s14;s15;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;/rC:;-.5,-.866,0;1.5,-.866,0;1,-1.7321,0;1,0,0;0,-1.7321,0;2.5,-2.5981,0;3.5,.866,0;2.5,.866,0;4,0,0;2,0,0;3.5,-.866,0;2.5,-.866,0;1.375,2.3816,0;.875,3.2476,0;1.5,-2.5981,0;3,-1.7321,0;3,-3.4641,0;1.875,1.5155,0;.375,4.1136,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;3.4132,1.3584,0;3.9698,1.037,0;2.0302,1.037,0;2.5868,1.3584,0;4.383,.3214,0;4.383,-.3214,0;1.617,-.3214,0;1.617,.3214,0;3.9698,-1.037,0;3.4132,-1.3584,0;1.808,2.6316,0;.942,2.1316,0;1.308,3.4976,0;.442,2.9976,0;1.25,-3.0311,0;3.5,-1.7321,0;

Duplicates CHEMBL5196667;CHEMBL5222224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196667.sdf

Formula	C₁₅H₁₈ClFN₂O₂
MW	312.77
InChIKey	DHIGHMQJWJSUEL-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.4496
PSA	50.36
MR	87.0044
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.81557
PM7_Total_Energy_ev	-3781.59804
PM7_Electronic_Energy_ev	-27587.92633
PM7_Dipole_Debye	7.32851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	296.73
PM7_COSMO_Volue_cubic_ang	350.73
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.6901221954657584
OPENEYE_Name	8-chloro-5-(2-fluoroethoxy)spiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-2-one
SMILES	c1cc(c2c(c1OCCF)C3(CCCCC3)NC(=O)N2)Cl
Canonical_SMILES	FCCOc1ccc(c2c1C1(CCCCC1)NC(=O)N2)Cl
InChI	1/C15H18ClFN2O2/c16-10-4-5-11(21-9-8-17)12-13(10)18-14(20)19-15(12)6-2-1-3-7-15/h4-5H,1-3,6-9H2,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C15H18ClFN2O2/c16-10-4-5-11(21-9-8-17)12-13(10)18-14(20)19-15(12)6-2-1-3-7-15/h4-5H,1-3,6-9H2,(H2,18,19,20)
AuxInfo	1/1/N:8,9,10,2,1,11,12,15,14,6,5,3,4,7,13,21,20,16,17,18,19/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s8;s8;s9;s10;s3s11s12;;s14;s4s7;s7s13;d7;s5s14;s15;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;/rC:;-.5,-.866,0;1.5,-.866,0;1,-1.7321,0;1,0,0;0,-1.7321,0;2.5,-2.5981,0;3.5,.866,0;2.5,.866,0;4,0,0;2,0,0;3.5,-.866,0;2.5,-.866,0;1.375,2.3816,0;.875,3.2476,0;1.5,-2.5981,0;3,-1.7321,0;3,-3.4641,0;1.875,1.5155,0;.375,4.1136,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;3.4132,1.3584,0;3.9698,1.037,0;2.0302,1.037,0;2.5868,1.3584,0;4.383,.3214,0;4.383,-.3214,0;1.617,-.3214,0;1.617,.3214,0;3.9698,-1.037,0;3.4132,-1.3584,0;1.808,2.6316,0;.942,2.1316,0;1.308,3.4976,0;.442,2.9976,0;1.25,-3.0311,0;3.5,-1.7321,0;
Duplicates	CHEMBL5196667;CHEMBL5222224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196667.sdf