CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01365_p0 (1551)

Formula C₁₁H₁₇N

MW 163.26

InChIKey RXQCGGRTAILOIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 2.75

logP 2.618

PSA 12.03

MR 53.4757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.67236

PM7_Total_Energy_ev -1766.85146

PM7_Electronic_Energy_ev -11018.42209

PM7_Dipole_Debye 1.30673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 214.46

PM7_COSMO_Volue_cubic_ang 237.11

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 2.006003742760354

OPENEYE_Name ~{N},2-dimethyl-1-phenyl-propan-2-amine

SMILES c1ccc(cc1)CC(C)(C)NC

Canonical_SMILES CNC(Cc1ccccc1)(C)C

InChI 1/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3

InChI_3D 1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,10,6,11,12/E:(1,2)(5,6)(7,8)/rA:29nCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8s10;s9s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;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;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;-.5,3.0104,0;.5,3.0104,0;1.25,4.4434,0;

Duplicates DB01365_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p0.sdf

Formula	C₁₁H₁₇N
MW	163.26
InChIKey	RXQCGGRTAILOIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	2.75
logP	2.618
PSA	12.03
MR	53.4757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.67236
PM7_Total_Energy_ev	-1766.85146
PM7_Electronic_Energy_ev	-11018.42209
PM7_Dipole_Debye	1.30673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	214.46
PM7_COSMO_Volue_cubic_ang	237.11
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	2.006003742760354
OPENEYE_Name	~{N},2-dimethyl-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)(C)NC
Canonical_SMILES	CNC(Cc1ccccc1)(C)C
InChI	1/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
InChI_3D	1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,10,6,11,12/E:(1,2)(5,6)(7,8)/rA:29nCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8s10;s9s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;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;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;-.5,3.0104,0;.5,3.0104,0;1.25,4.4434,0;
Duplicates	DB01365_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p0.sdf