CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05855_p7 (5585)

Formula C₁₀H₁₅N₂

MW 163.24

InChIKey JUOSGGQXEBBCJB-RBHOGLNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 0.6781

PSA 29.5

MR 52.8084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.85097

PM7_Total_Energy_ev -1795.74471

PM7_Electronic_Energy_ev -10019.46234

PM7_Dipole_Debye 19.63721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.218

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 227.8

PM7_COSMO_Volue_cubic_ang 226.38

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 12.218

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -8.188

PM7_Electronigativity_ev 8.188

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 8.318032754342433

OPENEYE_Name methyl-[(~{E})-4-(3-pyridyl)but-3-enyl]ammonium

SMILES c1cc(cnc1)C=CCC[NH2+]C

Canonical_SMILES C[NH2+]CC/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/p+1/fC10H15N2/h11H/q+1

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/p+1/b5-2+

AuxInfo 1/1/N:8,7,9,1,6,2,10,3,4,5,12,11/F:m/rA:27nCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;w6;;s7;s9;d3s4;s8s10;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2485,.119,0;3.2543,4.119,0;3.25,1.119,0;3.2514,2.119,0;0,2.0104,0;3.2529,3.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;2.7543,4.1198,0;3.7543,4.1183,0;3.2551,4.619,0;2.75,1.1198,0;3.75,1.1183,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;

Duplicates DB05855_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p7.sdf

Formula	C₁₀H₁₅N₂
MW	163.24
InChIKey	JUOSGGQXEBBCJB-RBHOGLNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	0.6781
PSA	29.5
MR	52.8084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.85097
PM7_Total_Energy_ev	-1795.74471
PM7_Electronic_Energy_ev	-10019.46234
PM7_Dipole_Debye	19.63721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.218
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	227.8
PM7_COSMO_Volue_cubic_ang	226.38
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	12.218
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-8.188
PM7_Electronigativity_ev	8.188
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	8.318032754342433
OPENEYE_Name	methyl-[(~{E})-4-(3-pyridyl)but-3-enyl]ammonium
SMILES	c1cc(cnc1)C=CCC[NH2+]C
Canonical_SMILES	C[NH2+]CC/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/p+1/fC10H15N2/h11H/q+1
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/p+1/b5-2+
AuxInfo	1/1/N:8,7,9,1,6,2,10,3,4,5,12,11/F:m/rA:27nCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;w6;;s7;s9;d3s4;s8s10;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2485,.119,0;3.2543,4.119,0;3.25,1.119,0;3.2514,2.119,0;0,2.0104,0;3.2529,3.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;2.7543,4.1198,0;3.7543,4.1183,0;3.2551,4.619,0;2.75,1.1198,0;3.75,1.1183,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;
Duplicates	DB05855_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05855_p7.sdf