CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00382_p7 (376)

Formula C₁₃H₁₅N₂

MW 199.27

InChIKey YLJREFDVOIBQDA-UTSRVUCGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.6961

PSA 40.16

MR 64.4741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.00829

PM7_Total_Energy_ev -2165.92745

PM7_Electronic_Energy_ev -14378.09838

PM7_Dipole_Debye 0.61236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.624

PM7_LUMO_Energy_ev -4.904

PM7_COSMO_Area_square_ang 228.94

PM7_COSMO_Volue_cubic_ang 242.75

PM7_Electron_Affinity_ev 4.904

PM7_Ionization_Energy_ev 12.624

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -8.764

PM7_Electronigativity_ev 8.764

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 9.949183419689119

OPENEYE_Name 1,2,3,4-tetrahydroacridin-10-ium-9-amine

SMILES c1ccc2c(c1)c(c3c([nH+]2)CCCC3)N

Canonical_SMILES Nc1c2CCCCc2[nH+]c2c1cccc2

InChI 1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1/fC13H15N2/h15H,14H2/q+1

InChI_3D 1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1

AuxInfo 1/1/N:1,12,2,13,3,10,4,11,5,6,7,9,8,15,14/F:m/rA:30nCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;s6;s9;s10;s11s12;s7d9;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;2.1648,1.7555,0;3.0309,1.7579,0;2.6033,-2.0046,0;

Duplicates DB00382_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00382_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00382_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00382_p7.sdf

Formula	C₁₃H₁₅N₂
MW	199.27
InChIKey	YLJREFDVOIBQDA-UTSRVUCGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.6961
PSA	40.16
MR	64.4741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.00829
PM7_Total_Energy_ev	-2165.92745
PM7_Electronic_Energy_ev	-14378.09838
PM7_Dipole_Debye	0.61236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.624
PM7_LUMO_Energy_ev	-4.904
PM7_COSMO_Area_square_ang	228.94
PM7_COSMO_Volue_cubic_ang	242.75
PM7_Electron_Affinity_ev	4.904
PM7_Ionization_Energy_ev	12.624
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-8.764
PM7_Electronigativity_ev	8.764
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	9.949183419689119
OPENEYE_Name	1,2,3,4-tetrahydroacridin-10-ium-9-amine
SMILES	c1ccc2c(c1)c(c3c([nH+]2)CCCC3)N
Canonical_SMILES	Nc1c2CCCCc2[nH+]c2c1cccc2
InChI	1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1/fC13H15N2/h15H,14H2/q+1
InChI_3D	1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1
AuxInfo	1/1/N:1,12,2,13,3,10,4,11,5,6,7,9,8,15,14/F:m/rA:30nCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;s6;s9;s10;s11s12;s7d9;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;2.1648,1.7555,0;3.0309,1.7579,0;2.6033,-2.0046,0;
Duplicates	DB00382_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00382_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00382_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00382_p7.sdf