CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01626_p0 (1861)

Formula C₁₁H₁₃N

MW 159.23

InChIKey DPWPWRLQFGFJFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 1.7516

PSA 3.24

MR 51.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.28259

PM7_Total_Energy_ev -1710.5898

PM7_Electronic_Energy_ev -9776.83158

PM7_Dipole_Debye 2.03309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 215.9

PM7_COSMO_Volue_cubic_ang 226.68

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 9.282

PM7_Global_Hardness_ev 4.641

PM7_Global_Softness_ev 0.21547080370609784

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.16025

PM7_Electrophilicity_ev 2.0480068950657184

OPENEYE_Name ~{N}-benzyl-~{N}-methyl-prop-2-yn-1-amine

SMILES C#CCN(C)Cc1ccccc1

Canonical_SMILES CN(Cc1ccccc1)CC#C

InChI 1/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3

InChI_3D 1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3

AuxInfo 1/0/N:1,9,2,3,4,5,6,7,10,11,8,12/E:(5,6)(7,8)/rA:25cCCCCCCCCCCCNHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s2;s8;s9s10s11;s1;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;0,3.0104,0;0,4.0104,0;3.0311,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;1.116,4.0774,0;.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates DB01626_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p0.sdf

Formula	C₁₁H₁₃N
MW	159.23
InChIKey	DPWPWRLQFGFJFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	1.7516
PSA	3.24
MR	51.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.28259
PM7_Total_Energy_ev	-1710.5898
PM7_Electronic_Energy_ev	-9776.83158
PM7_Dipole_Debye	2.03309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	215.9
PM7_COSMO_Volue_cubic_ang	226.68
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	9.282
PM7_Global_Hardness_ev	4.641
PM7_Global_Softness_ev	0.21547080370609784
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.16025
PM7_Electrophilicity_ev	2.0480068950657184
OPENEYE_Name	~{N}-benzyl-~{N}-methyl-prop-2-yn-1-amine
SMILES	C#CCN(C)Cc1ccccc1
Canonical_SMILES	CN(Cc1ccccc1)CC#C
InChI	1/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChI_3D	1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
AuxInfo	1/0/N:1,9,2,3,4,5,6,7,10,11,8,12/E:(5,6)(7,8)/rA:25cCCCCCCCCCCCNHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s2;s8;s9s10s11;s1;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;0,3.0104,0;0,4.0104,0;3.0311,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;1.116,4.0774,0;.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	DB01626_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p0.sdf