CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01173_s0_p0 (1372)

Formula C₁₈H₂₃NO

MW 269.39

InChIKey QVYRGXJJSLMXQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

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 3.99

logP 3.6626

PSA 12.47

MR 84.07

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.04481

PM7_Total_Energy_ev -3002.00847

PM7_Electronic_Energy_ev -22701.463

PM7_Dipole_Debye 1.43067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 327.63

PM7_COSMO_Volue_cubic_ang 365.77

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.0965066844919784

OPENEYE_Name ~{N},~{N}-dimethyl-2-[(~{R})-o-tolyl(phenyl)methoxy]ethanamine

SMILES c1ccc(cc1)C(c2ccccc2C)OCCN(C)C

Canonical_SMILES CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C

InChI 1/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3

InChI_3D 1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,8,6,7,9,16,17,11,10,12,18,19,20/E:(2,3)(5,6)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;;;s16;s10s12;s14s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;0,6.0208,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5233,0;-.8675,4.5181,0;0,2.0104,0;.8675,4.5181,0;0,4.0104,0;1.735,4.0207,0;-4.5,2.1444,0;-4.5,3.8764,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;0,6.5208,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.7739,0;-1.3012,4.2694,0;1.4863,3.5869,0;1.9837,4.4544,0;2.1687,3.7719,0;-4.067,1.8944,0;-4.933,2.3944,0;-4.75,1.7114,0;-4.933,3.6264,0;-4.067,4.1264,0;-4.75,4.3094,0;-3,2.5104,0;-3,3.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;

Duplicates DB01173_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p0.sdf

Formula	C₁₈H₂₃NO
MW	269.39
InChIKey	QVYRGXJJSLMXQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
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	3.99
logP	3.6626
PSA	12.47
MR	84.07
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.04481
PM7_Total_Energy_ev	-3002.00847
PM7_Electronic_Energy_ev	-22701.463
PM7_Dipole_Debye	1.43067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	327.63
PM7_COSMO_Volue_cubic_ang	365.77
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.0965066844919784
OPENEYE_Name	~{N},~{N}-dimethyl-2-[(~{R})-o-tolyl(phenyl)methoxy]ethanamine
SMILES	c1ccc(cc1)C(c2ccccc2C)OCCN(C)C
Canonical_SMILES	CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C
InChI	1/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
InChI_3D	1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,8,6,7,9,16,17,11,10,12,18,19,20/E:(2,3)(5,6)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;;;s16;s10s12;s14s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;0,6.0208,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5233,0;-.8675,4.5181,0;0,2.0104,0;.8675,4.5181,0;0,4.0104,0;1.735,4.0207,0;-4.5,2.1444,0;-4.5,3.8764,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;0,6.5208,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.7739,0;-1.3012,4.2694,0;1.4863,3.5869,0;1.9837,4.4544,0;2.1687,3.7719,0;-4.067,1.8944,0;-4.933,2.3944,0;-4.75,1.7114,0;-4.933,3.6264,0;-4.067,4.1264,0;-4.75,4.3094,0;-3,2.5104,0;-3,3.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;
Duplicates	DB01173_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p0.sdf