CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13285_s0_p0 (11019)

Formula C₁₁H₁₇N

MW 163.26

InChIKey YAGBSNMZQKEFCO-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 4

Unbranched_Chain 3

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 2.76

logP 2.618

PSA 12.03

MR 53.4377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.36522

PM7_Total_Energy_ev -1766.79511

PM7_Electronic_Energy_ev -10679.85957

PM7_Dipole_Debye 1.58467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 224.01

PM7_COSMO_Volue_cubic_ang 236.14

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 9.237

PM7_Global_Hardness_ev 4.6185

PM7_Global_Softness_ev 0.21652051531882646

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.154625

PM7_Electrophilicity_ev 2.0339818393417777

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

SMILES c1ccc(cc1)CC(C)NCC

Canonical_SMILES CCN[C@H](Cc1ccccc1)C

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

InChI_3D 1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:7,8,10,1,2,3,4,5,9,11,6,12/E:(5,6)(7,8)/rA:29cCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,5.7425,0;-1,4.0104,0;0,3.0104,0;1.5,4.8764,0;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;2.433,5.4925,0;1.567,5.9925,0;2.25,6.1755,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;0,4.5104,0;1.25,3.5774,0;

Duplicates DB13285_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p0.sdf

Formula	C₁₁H₁₇N
MW	163.26
InChIKey	YAGBSNMZQKEFCO-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	4
Unbranched_Chain	3
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	2.76
logP	2.618
PSA	12.03
MR	53.4377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.36522
PM7_Total_Energy_ev	-1766.79511
PM7_Electronic_Energy_ev	-10679.85957
PM7_Dipole_Debye	1.58467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	224.01
PM7_COSMO_Volue_cubic_ang	236.14
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	9.237
PM7_Global_Hardness_ev	4.6185
PM7_Global_Softness_ev	0.21652051531882646
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.154625
PM7_Electrophilicity_ev	2.0339818393417777
OPENEYE_Name	(2~{S})-~{N}-ethyl-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)NCC
Canonical_SMILES	CCN[C@H](Cc1ccccc1)C
InChI	1/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChI_3D	1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:7,8,10,1,2,3,4,5,9,11,6,12/E:(5,6)(7,8)/rA:29cCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,5.7425,0;-1,4.0104,0;0,3.0104,0;1.5,4.8764,0;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;2.433,5.4925,0;1.567,5.9925,0;2.25,6.1755,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;0,4.5104,0;1.25,3.5774,0;
Duplicates	DB13285_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p0.sdf