CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01577_p0 (1801)

Formula C₁₀H₁₅N

MW 149.24

InChIKey MYWUZJCMWCOHBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.2279

PSA 12.03

MR 48.6307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.98329

PM7_Total_Energy_ev -1616.81343

PM7_Electronic_Energy_ev -9334.27163

PM7_Dipole_Debye 1.67026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 203.93

PM7_COSMO_Volue_cubic_ang 214.87

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 9.302

PM7_Global_Hardness_ev 4.651

PM7_Global_Softness_ev 0.2150075252633842

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.16275

PM7_Electrophilicity_ev 2.052988604601161

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

SMILES c1ccc(cc1)CC(C)NC

Canonical_SMILES CN[C@H](Cc1ccccc1)C

InChI 1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3

InChI_3D 1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/rA:26cCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,3.1444,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,4.4434,0;

Duplicates DB01577_p0;DB09571_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p0.sdf

Formula	C₁₀H₁₅N
MW	149.24
InChIKey	MYWUZJCMWCOHBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.2279
PSA	12.03
MR	48.6307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.98329
PM7_Total_Energy_ev	-1616.81343
PM7_Electronic_Energy_ev	-9334.27163
PM7_Dipole_Debye	1.67026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	203.93
PM7_COSMO_Volue_cubic_ang	214.87
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	9.302
PM7_Global_Hardness_ev	4.651
PM7_Global_Softness_ev	0.2150075252633842
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.16275
PM7_Electrophilicity_ev	2.052988604601161
OPENEYE_Name	(2~{S})-~{N}-methyl-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)NC
Canonical_SMILES	CN[C@H](Cc1ccccc1)C
InChI	1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChI_3D	1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/rA:26cCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,3.1444,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,4.4434,0;
Duplicates	DB01577_p0;DB09571_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01577_p0.sdf