CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05855_p0 (5584)

Formula C₁₀H₁₄N₂

MW 162.23

InChIKey JUOSGGQXEBBCJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.0952

PSA 24.92

MR 51.5507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.64379

PM7_Total_Energy_ev -1788.8468

PM7_Electronic_Energy_ev -9777.5848

PM7_Dipole_Debye 1.64136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 224.41

PM7_COSMO_Volue_cubic_ang 222.14

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.668689908256881

OPENEYE_Name (~{E})-~{N}-methyl-4-(3-pyridyl)but-3-en-1-amine

SMILES c1cc(cnc1)C=CCCNC

Canonical_SMILES CNCC/C=C/c1cccnc1

InChI 1/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3

InChI_3D 1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+

AuxInfo 1/0/N:8,7,9,1,6,2,10,3,4,5,12,11/rA:26nCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;w6;;s7;s9;d3s4;s8s10;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5995,.495,0;5.194,-2.0088,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;5.1954,-1.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.694,-2.0095,0;4.694,-2.0081,0;5.1933,-2.5088,0;3.7155,.4264,0;3.2142,-.4389,0;4.5808,-.0749,0;4.0795,-.9402,0;5.6288,-.7594,0;

Duplicates DB05855_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p0.sdf

Formula	C₁₀H₁₄N₂
MW	162.23
InChIKey	JUOSGGQXEBBCJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.0952
PSA	24.92
MR	51.5507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.64379
PM7_Total_Energy_ev	-1788.8468
PM7_Electronic_Energy_ev	-9777.5848
PM7_Dipole_Debye	1.64136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	224.41
PM7_COSMO_Volue_cubic_ang	222.14
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.668689908256881
OPENEYE_Name	(~{E})-~{N}-methyl-4-(3-pyridyl)but-3-en-1-amine
SMILES	c1cc(cnc1)C=CCCNC
Canonical_SMILES	CNCC/C=C/c1cccnc1
InChI	1/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3
InChI_3D	1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+
AuxInfo	1/0/N:8,7,9,1,6,2,10,3,4,5,12,11/rA:26nCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;w6;;s7;s9;d3s4;s8s10;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5995,.495,0;5.194,-2.0088,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;5.1954,-1.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.694,-2.0095,0;4.694,-2.0081,0;5.1933,-2.5088,0;3.7155,.4264,0;3.2142,-.4389,0;4.5808,-.0749,0;4.0795,-.9402,0;5.6288,-.7594,0;
Duplicates	DB05855_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p0.sdf