CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00289_p0 (251)

Formula C₁₇H₂₁NO

MW 255.36

InChIKey VHGCDTVCOLNTBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.1155

PSA 21.26

MR 79.6097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.14343

PM7_Total_Energy_ev -2852.40606

PM7_Electronic_Energy_ev -21008.30427

PM7_Dipole_Debye 1.74857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 304.46

PM7_COSMO_Volue_cubic_ang 343.37

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.155083461623048

OPENEYE_Name (3~{R})-~{N}-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine

SMILES c1ccc(cc1)C(CCNC)Oc2ccccc2C

Canonical_SMILES CNCC[C@H](c1ccccc1)Oc1ccccc1C

InChI 1/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3

InChI_3D 1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,8,6,7,9,15,16,11,10,12,17,18,19/E:(4,5)(9,10)/rA:40cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;;s15;s10s15;s14s16;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;-3.3827,3.6673,0;2.5,3.1444,0;0,4.0104,0;1,4.0104,0;0,3.0104,0;2,4.0104,0;-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;-2.9504,3.4161,0;-3.815,3.9186,0;-3.634,3.2351,0;2.933,3.3944,0;2.067,2.8944,0;2.75,2.7114,0;-.5,4.0104,0;0,4.5104,0;1,4.5104,0;1,3.5104,0;.5,3.0104,0;2.25,4.4434,0;

Duplicates DB00289_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00289_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00289_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00289_p0.sdf

Formula	C₁₇H₂₁NO
MW	255.36
InChIKey	VHGCDTVCOLNTBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.1155
PSA	21.26
MR	79.6097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.14343
PM7_Total_Energy_ev	-2852.40606
PM7_Electronic_Energy_ev	-21008.30427
PM7_Dipole_Debye	1.74857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	304.46
PM7_COSMO_Volue_cubic_ang	343.37
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.155083461623048
OPENEYE_Name	(3~{R})-~{N}-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine
SMILES	c1ccc(cc1)C(CCNC)Oc2ccccc2C
Canonical_SMILES	CNCC[C@H](c1ccccc1)Oc1ccccc1C
InChI	1/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
InChI_3D	1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,8,6,7,9,15,16,11,10,12,17,18,19/E:(4,5)(9,10)/rA:40cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;;s15;s10s15;s14s16;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;-3.3827,3.6673,0;2.5,3.1444,0;0,4.0104,0;1,4.0104,0;0,3.0104,0;2,4.0104,0;-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;-2.9504,3.4161,0;-3.815,3.9186,0;-3.634,3.2351,0;2.933,3.3944,0;2.067,2.8944,0;2.75,2.7114,0;-.5,4.0104,0;0,4.5104,0;1,4.5104,0;1,3.5104,0;.5,3.0104,0;2.25,4.4434,0;
Duplicates	DB00289_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00289_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00289_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00289_p0.sdf