CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189586 (2531680)

Formula C₁₅H₁₈ClNO

MW 263.77

InChIKey GGAHPALPMLZWKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.322

PSA 20.31

MR 77.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.40527

PM7_Total_Energy_ev -2833.40369

PM7_Electronic_Energy_ev -20168.53773

PM7_Dipole_Debye 4.19865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 279.55

PM7_COSMO_Volue_cubic_ang 326.99

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.5369687148323203

OPENEYE_Name [1-(4-chlorophenyl)cyclopropyl]-(1-piperidyl)methanone

SMILES c1cc(ccc1C2(CC2)C(=O)N3CCCCC3)Cl

Canonical_SMILES O=C(C1(CC1)c1ccc(cc1)Cl)N1CCCCC1

InChI 1/C15H18ClNO/c16-13-6-4-12(5-7-13)15(8-9-15)14(18)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2

InChI_3D 1S/C15H18ClNO/c16-13-6-4-12(5-7-13)15(8-9-15)14(18)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2

AuxInfo 1/0/N:8,9,10,1,2,3,4,11,12,13,14,5,6,7,15,18,16,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36nCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;s11;s9;s10;s5s7s11s12;s7s13s14;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:1.5638,6.294,0;-.067,5.7018,0;1.2207,7.2389,0;-.4101,6.6466,0;.9182,5.5303,0;.232,7.42,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;2.5025,4.0579,0;2.1601,3.1184,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,3.8854,0;0,2.0104,0;-.866,3.5104,0;-.1094,8.3599,0;2.056,6.2061,0;-.3881,5.3185,0;1.5435,7.6207,0;-.9027,6.7324,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.9948,3.9708,0;2.503,4.5579,0;1.8388,2.7352,0;2.5931,2.8684,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates CHEMBL5189586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189586.sdf

Formula	C₁₅H₁₈ClNO
MW	263.77
InChIKey	GGAHPALPMLZWKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.322
PSA	20.31
MR	77.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.40527
PM7_Total_Energy_ev	-2833.40369
PM7_Electronic_Energy_ev	-20168.53773
PM7_Dipole_Debye	4.19865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	279.55
PM7_COSMO_Volue_cubic_ang	326.99
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.5369687148323203
OPENEYE_Name	[1-(4-chlorophenyl)cyclopropyl]-(1-piperidyl)methanone
SMILES	c1cc(ccc1C2(CC2)C(=O)N3CCCCC3)Cl
Canonical_SMILES	O=C(C1(CC1)c1ccc(cc1)Cl)N1CCCCC1
InChI	1/C15H18ClNO/c16-13-6-4-12(5-7-13)15(8-9-15)14(18)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2
InChI_3D	1S/C15H18ClNO/c16-13-6-4-12(5-7-13)15(8-9-15)14(18)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2
AuxInfo	1/0/N:8,9,10,1,2,3,4,11,12,13,14,5,6,7,15,18,16,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36nCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;s11;s9;s10;s5s7s11s12;s7s13s14;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:1.5638,6.294,0;-.067,5.7018,0;1.2207,7.2389,0;-.4101,6.6466,0;.9182,5.5303,0;.232,7.42,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;2.5025,4.0579,0;2.1601,3.1184,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,3.8854,0;0,2.0104,0;-.866,3.5104,0;-.1094,8.3599,0;2.056,6.2061,0;-.3881,5.3185,0;1.5435,7.6207,0;-.9027,6.7324,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.9948,3.9708,0;2.503,4.5579,0;1.8388,2.7352,0;2.5931,2.8684,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	CHEMBL5189586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189586.sdf