CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15790_s0_p0 (12615)

Formula C₁₉H₂₄ClNO

MW 317.86

InChIKey WILANEPAIMJUCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 4.5702

PSA 12.47

MR 93.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.19914

PM7_Total_Energy_ev -3405.51628

PM7_Electronic_Energy_ev -27378.87903

PM7_Dipole_Debye 3.69792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 343.7

PM7_COSMO_Volue_cubic_ang 406.22

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.4207655479934287

OPENEYE_Name (2~{R})-2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OC(C)CN(C)C

Canonical_SMILES CN(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

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/t15-,19-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5,5.6264,0;3.5,3.8944,0;2,4.7604,0;2,3.7604,0;0,3.7604,0;3,4.7604,0;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;3.067,5.8764,0;3.75,6.0594,0;3.933,5.3764,0;3.067,3.6444,0;3.933,4.1444,0;3.75,3.4614,0;2,5.2604,0;1.5,4.7604,0;2.5,3.7604,0;

Duplicates DB15790_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p0.sdf

Formula	C₁₉H₂₄ClNO
MW	317.86
InChIKey	WILANEPAIMJUCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	4.5702
PSA	12.47
MR	93.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.19914
PM7_Total_Energy_ev	-3405.51628
PM7_Electronic_Energy_ev	-27378.87903
PM7_Dipole_Debye	3.69792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	343.7
PM7_COSMO_Volue_cubic_ang	406.22
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.4207655479934287
OPENEYE_Name	(2~{R})-2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OC(C)CN(C)C
Canonical_SMILES	CN(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
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/t15-,19-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5,5.6264,0;3.5,3.8944,0;2,4.7604,0;2,3.7604,0;0,3.7604,0;3,4.7604,0;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;3.067,5.8764,0;3.75,6.0594,0;3.933,5.3764,0;3.067,3.6444,0;3.933,4.1444,0;3.75,3.4614,0;2,5.2604,0;1.5,4.7604,0;2.5,3.7604,0;
Duplicates	DB15790_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15790_s0_p0.sdf