CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196631 (2539445)

Formula C₁₄H₁₆ClNO

MW 249.74

InChIKey BXSFGZLHJMXZTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

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 3.12

logP 2.9319

PSA 20.31

MR 72.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.53529

PM7_Total_Energy_ev -2683.31514

PM7_Electronic_Energy_ev -18066.43212

PM7_Dipole_Debye 4.60874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 272.53

PM7_COSMO_Volue_cubic_ang 302.91

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 2.5361798876404493

OPENEYE_Name [1-(4-chlorophenyl)cyclopropyl]-pyrrolidin-1-yl-methanone

SMILES c1cc(ccc1C2(CC2)C(=O)N3CCCC3)Cl

Canonical_SMILES O=C(C1(CC1)c1ccc(cc1)Cl)N1CCCC1

InChI 1/C14H16ClNO/c15-12-5-3-11(4-6-12)14(7-8-14)13(17)16-9-1-2-10-16/h3-6H,1-2,7-10H2

InChI_3D 1S/C14H16ClNO/c15-12-5-3-11(4-6-12)14(7-8-14)13(17)16-9-1-2-10-16/h3-6H,1-2,7-10H2

AuxInfo 1/0/N:8,9,1,2,3,4,10,11,12,13,5,6,7,14,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;s8;s9;s5s7s10s11;s7s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.058,5.8286,0;.4281,5.2339,0;1.7135,6.7729,0;.0836,6.1782,0;1.4136,5.0639,0;.7245,6.9525,0;.4993,2.5426,0;;1.0015,0,0;3.0001,3.594,0;2.6592,2.6539,0;-.3065,.9518,0;1.3133,.9518,0;2.0135,3.4199,0;.5008,1.5426,0;-.3675,3.0413,0;.3817,7.8919,0;2.5504,5.7415,0;.1076,4.8501,0;2.0357,7.1552,0;-.4091,6.2632,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.4926,3.5075,0;2.9999,4.094,0;2.3385,2.2703,0;3.0926,2.4045,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates CHEMBL5196631

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196631.sdf

Formula	C₁₄H₁₆ClNO
MW	249.74
InChIKey	BXSFGZLHJMXZTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
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	3.12
logP	2.9319
PSA	20.31
MR	72.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.53529
PM7_Total_Energy_ev	-2683.31514
PM7_Electronic_Energy_ev	-18066.43212
PM7_Dipole_Debye	4.60874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	272.53
PM7_COSMO_Volue_cubic_ang	302.91
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	2.5361798876404493
OPENEYE_Name	[1-(4-chlorophenyl)cyclopropyl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(ccc1C2(CC2)C(=O)N3CCCC3)Cl
Canonical_SMILES	O=C(C1(CC1)c1ccc(cc1)Cl)N1CCCC1
InChI	1/C14H16ClNO/c15-12-5-3-11(4-6-12)14(7-8-14)13(17)16-9-1-2-10-16/h3-6H,1-2,7-10H2
InChI_3D	1S/C14H16ClNO/c15-12-5-3-11(4-6-12)14(7-8-14)13(17)16-9-1-2-10-16/h3-6H,1-2,7-10H2
AuxInfo	1/0/N:8,9,1,2,3,4,10,11,12,13,5,6,7,14,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;s8;s9;s5s7s10s11;s7s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.058,5.8286,0;.4281,5.2339,0;1.7135,6.7729,0;.0836,6.1782,0;1.4136,5.0639,0;.7245,6.9525,0;.4993,2.5426,0;;1.0015,0,0;3.0001,3.594,0;2.6592,2.6539,0;-.3065,.9518,0;1.3133,.9518,0;2.0135,3.4199,0;.5008,1.5426,0;-.3675,3.0413,0;.3817,7.8919,0;2.5504,5.7415,0;.1076,4.8501,0;2.0357,7.1552,0;-.4091,6.2632,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.4926,3.5075,0;2.9999,4.094,0;2.3385,2.2703,0;3.0926,2.4045,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	CHEMBL5196631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196631.sdf