CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109121_p7 (9776)

Formula C₂₀H₂₅ClNO₂

MW 346.88

InChIKey LRFSGVXACTZKQI-JMVXSJPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.8976

PSA 44.9

MR 102.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.4974

PM7_Total_Energy_ev -3831.41506

PM7_Electronic_Energy_ev -31103.32274

PM7_Dipole_Debye 1.30521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.387

PM7_LUMO_Energy_ev -3.67

PM7_COSMO_Area_square_ang 360.01

PM7_COSMO_Volue_cubic_ang 428.14

PM7_Electron_Affinity_ev 3.67

PM7_Ionization_Energy_ev 12.387

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -8.0285

PM7_Electronigativity_ev 8.0285

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 7.394380205345876

OPENEYE_Name 1-[(1~{S},2~{S})-2-(4-chlorophenyl)-2-hydroxy-1-methyl-ethyl]-4-phenyl-piperidin-1-ium-4-ol

SMILES c1ccc(cc1)C2(CC[NH+](CC2)C(C)C(c3ccc(cc3)Cl)O)O

Canonical_SMILES Clc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@](CC1)(O)c1ccccc1)C)O

InChI 1/C20H24ClNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/p+1/fC20H25ClNO2/h22H/q+1

InChI_3D 1S/C20H24ClNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/p+1/t15-,19+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,11,10,12,19,17,24,21,23,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s11;s18s19;s15s16s20;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s21;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;-4.3557,7.1806,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL109121_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109121_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109121_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109121_p7.sdf

Formula	C₂₀H₂₅ClNO₂
MW	346.88
InChIKey	LRFSGVXACTZKQI-JMVXSJPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.8976
PSA	44.9
MR	102.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.4974
PM7_Total_Energy_ev	-3831.41506
PM7_Electronic_Energy_ev	-31103.32274
PM7_Dipole_Debye	1.30521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.387
PM7_LUMO_Energy_ev	-3.67
PM7_COSMO_Area_square_ang	360.01
PM7_COSMO_Volue_cubic_ang	428.14
PM7_Electron_Affinity_ev	3.67
PM7_Ionization_Energy_ev	12.387
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-8.0285
PM7_Electronigativity_ev	8.0285
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	7.394380205345876
OPENEYE_Name	1-[(1~{S},2~{S})-2-(4-chlorophenyl)-2-hydroxy-1-methyl-ethyl]-4-phenyl-piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)C(C)C(c3ccc(cc3)Cl)O)O
Canonical_SMILES	Clc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@](CC1)(O)c1ccccc1)C)O
InChI	1/C20H24ClNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/p+1/fC20H25ClNO2/h22H/q+1
InChI_3D	1S/C20H24ClNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/p+1/t15-,19+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,11,10,12,19,17,24,21,23,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s11;s18s19;s15s16s20;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s21;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;-4.3557,7.1806,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL109121_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109121_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109121_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109121_p7.sdf