CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15790_s0_p7 (12616)

Formula C₁₉H₂₅ClNO

MW 318.87

InChIKey WILANEPAIMJUCP-ULPMGHMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

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 5.24

logP 3.1531

PSA 13.67

MR 94.8687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.53635

PM7_Total_Energy_ev -3412.60807

PM7_Electronic_Energy_ev -27748.52655

PM7_Dipole_Debye 20.49971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.699

PM7_LUMO_Energy_ev -4.095

PM7_COSMO_Area_square_ang 348.14

PM7_COSMO_Volue_cubic_ang 415.37

PM7_Electron_Affinity_ev 4.095

PM7_Ionization_Energy_ev 11.699

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -7.897

PM7_Electronigativity_ev 7.897

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 8.201289978958442

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

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

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

InChI 1/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/p+1/fC19H25ClNO/h21H/q+1

InChI_3D 1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/p+1/t15-,19-/m1/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,19,22,20,21/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s13s17;s10s11s14;s15s16s17;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/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;2,2.7604,0;-1,3.7604,0;4,4.7604,0;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;2.5,2.7604,0;1.5,2.7604,0;2,2.2604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;3.5,4.7604,0;4.5,4.7604,0;4,5.2604,0;5,3.2604,0;5,4.2604,0;5.5,3.7604,0;3,4.2604,0;3,3.2604,0;2,4.2604,0;4,3.2604,0;

Duplicates DB15790_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p7.sdf

Formula	C₁₉H₂₅ClNO
MW	318.87
InChIKey	WILANEPAIMJUCP-ULPMGHMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
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	5.24
logP	3.1531
PSA	13.67
MR	94.8687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.53635
PM7_Total_Energy_ev	-3412.60807
PM7_Electronic_Energy_ev	-27748.52655
PM7_Dipole_Debye	20.49971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.699
PM7_LUMO_Energy_ev	-4.095
PM7_COSMO_Area_square_ang	348.14
PM7_COSMO_Volue_cubic_ang	415.37
PM7_Electron_Affinity_ev	4.095
PM7_Ionization_Energy_ev	11.699
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-7.897
PM7_Electronigativity_ev	7.897
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	8.201289978958442
OPENEYE_Name	[(2~{R})-2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OC(C)C[NH+](C)C
Canonical_SMILES	C[NH+](C[C@H](O[C@@](c1ccc(cc1)Cl)(c1ccccc1)C)C)C
InChI	1/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/p+1/fC19H25ClNO/h21H/q+1
InChI_3D	1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/p+1/t15-,19-/m1/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,19,22,20,21/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s13s17;s10s11s14;s15s16s17;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/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;2,2.7604,0;-1,3.7604,0;4,4.7604,0;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;2.5,2.7604,0;1.5,2.7604,0;2,2.2604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;3.5,4.7604,0;4.5,4.7604,0;4,5.2604,0;5,3.2604,0;5,4.2604,0;5.5,3.7604,0;3,4.2604,0;3,3.2604,0;2,4.2604,0;4,3.2604,0;
Duplicates	DB15790_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p7.sdf