CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103739_p7 (3849)

Formula C₁₅H₂₀ClNO₂

MW 281.78

InChIKey KJBNSJVPVBEUCJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

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 3.26

logP 3.3922

PSA 41.74

MR 82.3055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.92824

PM7_Total_Energy_ev -3154.74162

PM7_Electronic_Energy_ev -22607.59362

PM7_Dipole_Debye 18.13738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.505

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 300.35

PM7_COSMO_Volue_cubic_ang 346.06

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 7.505

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -4.1995

PM7_Electronigativity_ev 4.1995

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 2.6676448721827257

OPENEYE_Name 3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]propanoate

SMILES c1cc(ccc1C2CC[NH+](CC2CCC(=O)[O-])C)Cl

Canonical_SMILES C[N@H+]1CC[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/h17H

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)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OO-ClHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;

Duplicates CHEMBL103739_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p7.sdf

Formula	C₁₅H₂₀ClNO₂
MW	281.78
InChIKey	KJBNSJVPVBEUCJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
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	3.26
logP	3.3922
PSA	41.74
MR	82.3055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.92824
PM7_Total_Energy_ev	-3154.74162
PM7_Electronic_Energy_ev	-22607.59362
PM7_Dipole_Debye	18.13738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.505
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	300.35
PM7_COSMO_Volue_cubic_ang	346.06
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	7.505
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-4.1995
PM7_Electronigativity_ev	4.1995
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	2.6676448721827257
OPENEYE_Name	3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]propanoate
SMILES	c1cc(ccc1C2CC[NH+](CC2CCC(=O)[O-])C)Cl
Canonical_SMILES	C[N@H+]1CC[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/h17H
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)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OO-ClHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;
Duplicates	CHEMBL103739_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103739_p7.sdf