CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09007_s0_p7 (8647)

Formula C₁₈H₂₃ClNO

MW 304.84

InChIKey KKHPNPMTPORSQE-HXVYXSAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

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 0

XLogP3 0

XLogP 4.7

logP 2.7646

PSA 13.67

MR 90.0617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.73635

PM7_Total_Energy_ev -3262.48104

PM7_Electronic_Energy_ev -25266.0515

PM7_Dipole_Debye 19.43323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.707

PM7_LUMO_Energy_ev -4.205

PM7_COSMO_Area_square_ang 342.49

PM7_COSMO_Volue_cubic_ang 391.63

PM7_Electron_Affinity_ev 4.205

PM7_Ionization_Energy_ev 11.707

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -7.956

PM7_Electronigativity_ev 7.956

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 8.437474806718209

OPENEYE_Name 2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](CCO[C@@](c1ccc(cc1)Cl)(c1ccccc1)C)C

InChI 1/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/fC18H23ClNO/h20H/q+1

InChI_3D 1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,18,21,19,20/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s16;s10s11s13;s14s15s16;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;4,2.7604,0;5,3.7604,0;3,3.7604,0;2,3.7604,0;0,3.7604,0;4,3.7604,0;1,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;3.5,2.7604,0;4.5,2.7604,0;4,2.2604,0;5,3.2604,0;5,4.2604,0;5.5,3.7604,0;3,3.2604,0;3,4.2604,0;2,4.2604,0;2,3.2604,0;4,4.2604,0;

Duplicates DB09007_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p7.sdf

Formula	C₁₈H₂₃ClNO
MW	304.84
InChIKey	KKHPNPMTPORSQE-HXVYXSAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
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	0
XLogP3	0
XLogP	4.7
logP	2.7646
PSA	13.67
MR	90.0617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.73635
PM7_Total_Energy_ev	-3262.48104
PM7_Electronic_Energy_ev	-25266.0515
PM7_Dipole_Debye	19.43323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.707
PM7_LUMO_Energy_ev	-4.205
PM7_COSMO_Area_square_ang	342.49
PM7_COSMO_Volue_cubic_ang	391.63
PM7_Electron_Affinity_ev	4.205
PM7_Ionization_Energy_ev	11.707
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-7.956
PM7_Electronigativity_ev	7.956
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	8.437474806718209
OPENEYE_Name	2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCO[C@@](c1ccc(cc1)Cl)(c1ccccc1)C)C
InChI	1/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/fC18H23ClNO/h20H/q+1
InChI_3D	1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,18,21,19,20/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s16;s10s11s13;s14s15s16;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;4,2.7604,0;5,3.7604,0;3,3.7604,0;2,3.7604,0;0,3.7604,0;4,3.7604,0;1,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;3.5,2.7604,0;4.5,2.7604,0;4,2.2604,0;5,3.2604,0;5,4.2604,0;5.5,3.7604,0;3,3.2604,0;3,4.2604,0;2,4.2604,0;2,3.2604,0;4,4.2604,0;
Duplicates	DB09007_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p7.sdf