CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109464_s0 (10162)

Formula C₁₅H₁₈ClNO₃

MW 295.77

InChIKey DKBATQOPZPZAEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.4733

PSA 49.77

MR 80.5418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.00849

PM7_Total_Energy_ev -3425.02357

PM7_Electronic_Energy_ev -25388.65778

PM7_Dipole_Debye 2.75026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 294.44

PM7_COSMO_Volue_cubic_ang 343.65

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.686924027459954

OPENEYE_Name 1-[(3~{S},4~{S})-6-chloro-3-hydroxy-2,2-dimethyl-chroman-4-yl]pyrrolidin-2-one

SMILES c1cc(cc2c1OC(C(C2N3C(=O)CCC3)O)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](C(O2)(C)C)O

InChI 1/C15H18ClNO3/c1-15(2)14(19)13(17-7-3-4-12(17)18)10-8-9(16)5-6-11(10)20-15/h5-6,8,13-14,19H,3-4,7H2,1-2H3

InChI_3D 1S/C15H18ClNO3/c1-15(2)14(19)13(17-7-3-4-12(17)18)10-8-9(16)5-6-11(10)20-15/h5-6,8,13-14,19H,3-4,7H2,1-2H3/t13-,14-/m0/s1

AuxInfo 1/0/N:14,15,9,8,2,1,10,3,6,4,5,7,11,12,13,20,16,17,19,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;s8;s9;s4;s11;s12;s13;s13;s7s10s11;d7;s5s13;s12;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:.4533,5.9525,0;-.539,6.1165,0;-.8324,4.4055,0;.1525,4.2326,0;.7972,5.0061,0;-1.1818,5.3431,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;1.4892,3.1185,0;2.1339,3.8921,0;3.6476,4.7702,0;2.7788,3.1278,0;.5008,1.5426,0;-1.2577,1.2604,0;1.7875,4.8399,0;3.007,2.2473,0;-2.1677,5.5107,0;.7728,6.3372,0;-.7136,6.5851,0;-1.1522,4.0211,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.0059,3.2046,0;1.319,2.6484,0;3.3968,5.2027,0;3.8985,4.3377,0;4.0801,5.0211,0;2.3966,2.8054,0;3.1609,3.4503,0;3.1012,2.7457,0;3.0082,1.7473,0;

Duplicates CHEMBL109464_s0;CHEMBL306675_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109464_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109464_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109464_s0.sdf

Formula	C₁₅H₁₈ClNO₃
MW	295.77
InChIKey	DKBATQOPZPZAEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.4733
PSA	49.77
MR	80.5418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.00849
PM7_Total_Energy_ev	-3425.02357
PM7_Electronic_Energy_ev	-25388.65778
PM7_Dipole_Debye	2.75026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	294.44
PM7_COSMO_Volue_cubic_ang	343.65
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.686924027459954
OPENEYE_Name	1-[(3~{S},4~{S})-6-chloro-3-hydroxy-2,2-dimethyl-chroman-4-yl]pyrrolidin-2-one
SMILES	c1cc(cc2c1OC(C(C2N3C(=O)CCC3)O)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](C(O2)(C)C)O
InChI	1/C15H18ClNO3/c1-15(2)14(19)13(17-7-3-4-12(17)18)10-8-9(16)5-6-11(10)20-15/h5-6,8,13-14,19H,3-4,7H2,1-2H3
InChI_3D	1S/C15H18ClNO3/c1-15(2)14(19)13(17-7-3-4-12(17)18)10-8-9(16)5-6-11(10)20-15/h5-6,8,13-14,19H,3-4,7H2,1-2H3/t13-,14-/m0/s1
AuxInfo	1/0/N:14,15,9,8,2,1,10,3,6,4,5,7,11,12,13,20,16,17,19,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;s8;s9;s4;s11;s12;s13;s13;s7s10s11;d7;s5s13;s12;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:.4533,5.9525,0;-.539,6.1165,0;-.8324,4.4055,0;.1525,4.2326,0;.7972,5.0061,0;-1.1818,5.3431,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;1.4892,3.1185,0;2.1339,3.8921,0;3.6476,4.7702,0;2.7788,3.1278,0;.5008,1.5426,0;-1.2577,1.2604,0;1.7875,4.8399,0;3.007,2.2473,0;-2.1677,5.5107,0;.7728,6.3372,0;-.7136,6.5851,0;-1.1522,4.0211,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.0059,3.2046,0;1.319,2.6484,0;3.3968,5.2027,0;3.8985,4.3377,0;4.0801,5.0211,0;2.3966,2.8054,0;3.1609,3.4503,0;3.1012,2.7457,0;3.0082,1.7473,0;
Duplicates	CHEMBL109464_s0;CHEMBL306675_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109464_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109464_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109464_s0.sdf