CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103739_p0 (3848)

Formula C₁₅H₂₀ClNO₂

MW 281.78

InChIKey KJBNSJVPVBEUCJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.178

PSA 40.54

MR 81.3428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.10256

PM7_Total_Energy_ev -3156.76909

PM7_Electronic_Energy_ev -22171.61099

PM7_Dipole_Debye 4.01087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 309.05

PM7_COSMO_Volue_cubic_ang 347.05

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.407741927172793

OPENEYE_Name 3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]propanoic acid

SMILES c1cc(ccc1C2CCN(CC2CCC(=O)O)C)Cl

Canonical_SMILES CN1CC[C@@H]([C@H](C1)CCC(=O)O)c1ccc(cc1)Cl

InChI 1/C15H20ClNO2/c1-17-9-8-14(11-2-5-13(16)6-3-11)12(10-17)4-7-15(18)19/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H20ClNO2/c1-17-9-8-14(11-2-5-13(16)6-3-11)12(10-17)4-7-15(18)19/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,18,19)/t12-,14+/m0/s1

AuxInfo 1/1/N:13,1,2,15,3,4,14,8,9,10,5,12,6,11,7,19,16,17,18/E:(2,3)(5,6)(18,19)/F:13,1,2,15,3,4,14,8,9,10,5,12,6,11,7,19,16,18,17/E:(2,3)(5,6)/rA:39cCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;s7;s12s14;s9s10s13;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s18;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;4.5612,1.1451,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,3.0104,0;3.5762,.9724,0;2.5912,.7997,0;0,2.0104,0;5.2032,.3784,0;4.9041,2.0845,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;5.3966,2.1708,0;

Duplicates CHEMBL103739_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p0.sdf

Formula	C₁₅H₂₀ClNO₂
MW	281.78
InChIKey	KJBNSJVPVBEUCJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.178
PSA	40.54
MR	81.3428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.10256
PM7_Total_Energy_ev	-3156.76909
PM7_Electronic_Energy_ev	-22171.61099
PM7_Dipole_Debye	4.01087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	309.05
PM7_COSMO_Volue_cubic_ang	347.05
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.407741927172793
OPENEYE_Name	3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]propanoic acid
SMILES	c1cc(ccc1C2CCN(CC2CCC(=O)O)C)Cl
Canonical_SMILES	CN1CC[C@@H]([C@H](C1)CCC(=O)O)c1ccc(cc1)Cl
InChI	1/C15H20ClNO2/c1-17-9-8-14(11-2-5-13(16)6-3-11)12(10-17)4-7-15(18)19/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H20ClNO2/c1-17-9-8-14(11-2-5-13(16)6-3-11)12(10-17)4-7-15(18)19/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,18,19)/t12-,14+/m0/s1
AuxInfo	1/1/N:13,1,2,15,3,4,14,8,9,10,5,12,6,11,7,19,16,17,18/E:(2,3)(5,6)(18,19)/F:13,1,2,15,3,4,14,8,9,10,5,12,6,11,7,19,16,18,17/E:(2,3)(5,6)/rA:39cCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;s7;s12s14;s9s10s13;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s18;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;4.5612,1.1451,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,3.0104,0;3.5762,.9724,0;2.5912,.7997,0;0,2.0104,0;5.2032,.3784,0;4.9041,2.0845,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;5.3966,2.1708,0;
Duplicates	CHEMBL103739_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p0.sdf