CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09186_s0_p0 (8828)

Formula C₁₇H₂₁NO₂

MW 271.36

InChIKey ITJNARMNRKSWTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.8157

PSA 30.49

MR 81.1357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.39596

PM7_Total_Energy_ev -3147.04107

PM7_Electronic_Energy_ev -23693.05269

PM7_Dipole_Debye 1.93273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 305.56

PM7_COSMO_Volue_cubic_ang 355.55

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.162702498627128

OPENEYE_Name (3~{S})-3-(2-methoxyphenoxy)-~{N}-methyl-3-phenyl-propan-1-amine

SMILES c1ccc(cc1)C(CCNC)Oc2ccccc2OC

Canonical_SMILES CNCC[C@@H](c1ccccc1)Oc1ccccc1OC

InChI 1/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3

InChI_3D 1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,17,11,12,18,19,20/E:(4,5)(8,9)/rA:41cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s10s15;s13s16;s11s14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8802,6.267,0;1.8802,6.2699,0;-.8675,1.5027,0;.8675,1.5027,0;3.3827,5.4024,0;1.3776,5.3994,0;0,2.0104,0;2.8801,4.5319,0;1.875,4.5259,0;-2.5,3.1444,0;2.8852,2.7998,0;0,4.0104,0;-1,4.0104,0;0,3.0104,0;-2,4.0104,0;3.3827,3.6673,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1302,6.7,0;1.6308,6.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8827,5.4031,0;.8776,5.4009,0;-2.933,3.3944,0;-2.067,2.8944,0;-2.75,2.7114,0;2.4515,3.0486,0;3.319,2.5511,0;2.6365,2.3661,0;.5,4.0104,0;0,4.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,3.0104,0;-2.25,4.4434,0;

Duplicates DB09186_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p0.sdf

Formula	C₁₇H₂₁NO₂
MW	271.36
InChIKey	ITJNARMNRKSWTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.8157
PSA	30.49
MR	81.1357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.39596
PM7_Total_Energy_ev	-3147.04107
PM7_Electronic_Energy_ev	-23693.05269
PM7_Dipole_Debye	1.93273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	305.56
PM7_COSMO_Volue_cubic_ang	355.55
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.162702498627128
OPENEYE_Name	(3~{S})-3-(2-methoxyphenoxy)-~{N}-methyl-3-phenyl-propan-1-amine
SMILES	c1ccc(cc1)C(CCNC)Oc2ccccc2OC
Canonical_SMILES	CNCC[C@@H](c1ccccc1)Oc1ccccc1OC
InChI	1/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
InChI_3D	1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,17,11,12,18,19,20/E:(4,5)(8,9)/rA:41cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s10s15;s13s16;s11s14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8802,6.267,0;1.8802,6.2699,0;-.8675,1.5027,0;.8675,1.5027,0;3.3827,5.4024,0;1.3776,5.3994,0;0,2.0104,0;2.8801,4.5319,0;1.875,4.5259,0;-2.5,3.1444,0;2.8852,2.7998,0;0,4.0104,0;-1,4.0104,0;0,3.0104,0;-2,4.0104,0;3.3827,3.6673,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1302,6.7,0;1.6308,6.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8827,5.4031,0;.8776,5.4009,0;-2.933,3.3944,0;-2.067,2.8944,0;-2.75,2.7114,0;2.4515,3.0486,0;3.319,2.5511,0;2.6365,2.3661,0;.5,4.0104,0;0,4.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,3.0104,0;-2.25,4.4434,0;
Duplicates	DB09186_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p0.sdf