CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09007_s0_p0 (8646)

Formula C₁₈H₂₂ClNO

MW 303.83

InChIKey KKHPNPMTPORSQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.7

logP 4.1817

PSA 12.47

MR 88.804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.49861

PM7_Total_Energy_ev -3255.46212

PM7_Electronic_Energy_ev -24840.90917

PM7_Dipole_Debye 3.53242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 341.28

PM7_COSMO_Volue_cubic_ang 387.99

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.402063615295481

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

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCCN(C)C

Canonical_SMILES CN(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

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/t18-/m1/s1

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5,2.8944,0;4.5,4.6264,0;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;4.067,2.6444,0;4.933,3.1444,0;4.75,2.4614,0;4.933,4.3764,0;4.067,4.8764,0;4.75,5.0594,0;3,3.2604,0;3,4.2604,0;2,3.2604,0;2,4.2604,0;

Duplicates DB09007_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p0.sdf

Formula	C₁₈H₂₂ClNO
MW	303.83
InChIKey	KKHPNPMTPORSQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.7
logP	4.1817
PSA	12.47
MR	88.804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.49861
PM7_Total_Energy_ev	-3255.46212
PM7_Electronic_Energy_ev	-24840.90917
PM7_Dipole_Debye	3.53242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	341.28
PM7_COSMO_Volue_cubic_ang	387.99
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.402063615295481
OPENEYE_Name	2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCCN(C)C
Canonical_SMILES	CN(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
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/t18-/m1/s1
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5,2.8944,0;4.5,4.6264,0;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;4.067,2.6444,0;4.933,3.1444,0;4.75,2.4614,0;4.933,4.3764,0;4.067,4.8764,0;4.75,5.0594,0;3,3.2604,0;3,4.2604,0;2,3.2604,0;2,4.2604,0;
Duplicates	DB09007_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09007_s0_p0.sdf