CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09002_s0_p7 (8639)

Formula C₂₀H₂₅ClNO

MW 330.88

InChIKey FLNXBVJLPJNOSI-FCHQPBMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.084

PSA 13.67

MR 101.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.27111

PM7_Total_Energy_ev -3535.59116

PM7_Electronic_Energy_ev -27948.02459

PM7_Dipole_Debye 18.607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.629

PM7_LUMO_Energy_ev -3.87

PM7_COSMO_Area_square_ang 372.89

PM7_COSMO_Volue_cubic_ang 415.83

PM7_Electron_Affinity_ev 3.87

PM7_Ionization_Energy_ev 11.629

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -7.7495

PM7_Electronigativity_ev 7.7495

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 7.740011631653563

OPENEYE_Name 1-[2-[(~{S})-(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidin-1-ium

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)OCC[NH+]3CCCCC3

Canonical_SMILES Clc1ccc(cc1)[C@H](c1ccccc1)OCC[NH+]1CCCCC1

InChI 1/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2/p+1/fC20H25ClNO/h22H/q+1

InChI_3D 1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,13,2,3,14,15,4,5,6,7,8,9,16,17,18,19,10,11,12,20,23,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s15;;s18;s10s11;s16s17s18;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-.7581,7.5827,0;-.5797,6.5987,0;-1.6975,7.9256,0;-1.3484,5.9511,0;-2.4663,7.2779,0;-3.6467,4.0148,0;-4.7646,5.3417,0;-4.4155,3.3672,0;-5.5333,4.6941,0;-2.2956,6.2874,0;-3.8252,4.9988,0;-5.3627,3.7035,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-3.0604,5.6431,0;0,2.0104,0;-2.4161,4.8783,0;-6.1275,3.0592,0;-.3757,7.9048,0;-.1092,6.4293,0;-1.7846,8.4179,0;-1.2592,5.4591,0;-2.9359,7.4494,0;-3.1763,3.8454,0;-4.8517,5.8341,0;-4.3262,2.8752,0;-6.003,4.8655,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.3825,6.0255,0;.3221,2.3928,0;

Duplicates DB09002_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p7.sdf

Formula	C₂₀H₂₅ClNO
MW	330.88
InChIKey	FLNXBVJLPJNOSI-FCHQPBMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.084
PSA	13.67
MR	101.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.27111
PM7_Total_Energy_ev	-3535.59116
PM7_Electronic_Energy_ev	-27948.02459
PM7_Dipole_Debye	18.607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.629
PM7_LUMO_Energy_ev	-3.87
PM7_COSMO_Area_square_ang	372.89
PM7_COSMO_Volue_cubic_ang	415.83
PM7_Electron_Affinity_ev	3.87
PM7_Ionization_Energy_ev	11.629
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-7.7495
PM7_Electronigativity_ev	7.7495
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	7.740011631653563
OPENEYE_Name	1-[2-[(~{S})-(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidin-1-ium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)OCC[NH+]3CCCCC3
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1ccccc1)OCC[NH+]1CCCCC1
InChI	1/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2/p+1/fC20H25ClNO/h22H/q+1
InChI_3D	1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,13,2,3,14,15,4,5,6,7,8,9,16,17,18,19,10,11,12,20,23,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s15;;s18;s10s11;s16s17s18;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-.7581,7.5827,0;-.5797,6.5987,0;-1.6975,7.9256,0;-1.3484,5.9511,0;-2.4663,7.2779,0;-3.6467,4.0148,0;-4.7646,5.3417,0;-4.4155,3.3672,0;-5.5333,4.6941,0;-2.2956,6.2874,0;-3.8252,4.9988,0;-5.3627,3.7035,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-3.0604,5.6431,0;0,2.0104,0;-2.4161,4.8783,0;-6.1275,3.0592,0;-.3757,7.9048,0;-.1092,6.4293,0;-1.7846,8.4179,0;-1.2592,5.4591,0;-2.9359,7.4494,0;-3.1763,3.8454,0;-4.8517,5.8341,0;-4.3262,2.8752,0;-6.003,4.8655,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.3825,6.0255,0;.3221,2.3928,0;
Duplicates	DB09002_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p7.sdf