CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13305_s0_p0 (11034)

Formula C₁₈H₂₃N

MW 253.39

InChIKey CINROOONPHQHPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.0786

PSA 3.24

MR 82.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.27382

PM7_Total_Energy_ev -2707.24933

PM7_Electronic_Energy_ev -20440.83561

PM7_Dipole_Debye 1.7752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev 0.254

PM7_COSMO_Area_square_ang 316.45

PM7_COSMO_Volue_cubic_ang 353.13

PM7_Electron_Affinity_ev -0.254

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -4.216

PM7_Electronigativity_ev 4.216

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 1.9882165548098434

OPENEYE_Name (3~{R})-~{N},~{N}-dimethyl-3-phenyl-3-(p-tolyl)propan-1-amine

SMILES c1ccc(cc1)C(c2ccc(cc2)C)CCN(C)C

Canonical_SMILES CN(CC[C@H](c1ccccc1)c1ccc(cc1)C)C

InChI 1/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3

InChI_3D 1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,18,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:42cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;;;;s16;s11s12s16;s14s15s17;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;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.0233,0;-.8675,7.0233,0;.8675,6.0181,0;-.8675,6.0181,0;0,7.5208,0;0,2.0104,0;0,5.5104,0;0,9.2708,0;-3.5,4.6264,0;-3.5,2.8944,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,7.2739,0;-1.3002,7.2739,0;1.3012,5.7694,0;-1.3012,5.7694,0;-.5,9.2708,0;.5,9.2708,0;0,9.7708,0;-3.933,4.3764,0;-3.067,4.8764,0;-3.75,5.0594,0;-3.933,3.1444,0;-3.067,2.6444,0;-3.75,2.4614,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;-2,3.2604,0;.5,3.7604,0;

Duplicates DB13305_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p0.sdf

Formula	C₁₈H₂₃N
MW	253.39
InChIKey	CINROOONPHQHPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.0786
PSA	3.24
MR	82.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.27382
PM7_Total_Energy_ev	-2707.24933
PM7_Electronic_Energy_ev	-20440.83561
PM7_Dipole_Debye	1.7752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	0.254
PM7_COSMO_Area_square_ang	316.45
PM7_COSMO_Volue_cubic_ang	353.13
PM7_Electron_Affinity_ev	-0.254
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-4.216
PM7_Electronigativity_ev	4.216
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	1.9882165548098434
OPENEYE_Name	(3~{R})-~{N},~{N}-dimethyl-3-phenyl-3-(p-tolyl)propan-1-amine
SMILES	c1ccc(cc1)C(c2ccc(cc2)C)CCN(C)C
Canonical_SMILES	CN(CC[C@H](c1ccccc1)c1ccc(cc1)C)C
InChI	1/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3
InChI_3D	1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,18,19/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:42cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;;;;s16;s11s12s16;s14s15s17;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;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.0233,0;-.8675,7.0233,0;.8675,6.0181,0;-.8675,6.0181,0;0,7.5208,0;0,2.0104,0;0,5.5104,0;0,9.2708,0;-3.5,4.6264,0;-3.5,2.8944,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,7.2739,0;-1.3002,7.2739,0;1.3012,5.7694,0;-1.3012,5.7694,0;-.5,9.2708,0;.5,9.2708,0;0,9.7708,0;-3.933,4.3764,0;-3.067,4.8764,0;-3.75,5.0594,0;-3.933,3.1444,0;-3.067,2.6444,0;-3.75,2.4614,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;-2,3.2604,0;.5,3.7604,0;
Duplicates	DB13305_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13305_s0_p0.sdf