CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04410_p7 (4723)

Formula C₉H₁₄N

MW 136.22

InChIKey LYUQWQRTDLVQGA-XZKWUUSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 0.8611

PSA 27.64

MR 44.9871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.11108

PM7_Total_Energy_ev -1473.91324

PM7_Electronic_Energy_ev -7982.13974

PM7_Dipole_Debye 17.7499

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.182

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 195.05

PM7_COSMO_Volue_cubic_ang 193.52

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 12.182

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -8.114

PM7_Electronigativity_ev 8.114

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 8.092059488692232

OPENEYE_Name 3-phenylpropylammonium

SMILES c1ccc(cc1)CCC[NH3+]

Canonical_SMILES [NH3+]CCCc1ccccc1

InChI 1/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1/fC9H14N/h10H/q+1

InChI_3D 1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1

AuxInfo 1/1/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/F:m/E:m/rA:24nCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;

Duplicates DB04410_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p7.sdf

Formula	C₉H₁₄N
MW	136.22
InChIKey	LYUQWQRTDLVQGA-XZKWUUSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	0.8611
PSA	27.64
MR	44.9871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.11108
PM7_Total_Energy_ev	-1473.91324
PM7_Electronic_Energy_ev	-7982.13974
PM7_Dipole_Debye	17.7499
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.182
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	195.05
PM7_COSMO_Volue_cubic_ang	193.52
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	12.182
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-8.114
PM7_Electronigativity_ev	8.114
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	8.092059488692232
OPENEYE_Name	3-phenylpropylammonium
SMILES	c1ccc(cc1)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCc1ccccc1
InChI	1/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1/fC9H14N/h10H/q+1
InChI_3D	1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1
AuxInfo	1/1/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/F:m/E:m/rA:24nCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;
Duplicates	DB04410_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p7.sdf