CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11561_p7 (9291)

Formula C₁₃H₁₁N₂

MW 195.24

InChIKey XJGFWWJLMVZSIG-BVTRJBJZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

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 2.88

logP 2.9705

PSA 40.16

MR 64.5481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.09136

PM7_Total_Energy_ev -2110.97381

PM7_Electronic_Energy_ev -13216.26364

PM7_Dipole_Debye 1.64675

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -12.385

PM7_LUMO_Energy_ev -5.317

PM7_COSMO_Area_square_ang 219.72

PM7_COSMO_Volue_cubic_ang 233.28

PM7_Electron_Affinity_ev 5.317

PM7_Ionization_Energy_ev 12.385

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -8.851

PM7_Electronigativity_ev 8.851

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 11.083786219581212

OPENEYE_Name acridin-10-ium-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3[nH+]2)N

Canonical_SMILES Nc1c2ccccc2[nH+]c2c1cccc2

InChI 1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1/fC13H11N2/h15H,14H2/q+1

InChI_3D 1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:26nCCCCCCCCCCCCCN+NHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s9d10;s11d12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.1648,1.7555,0;3.0309,1.7579,0;2.6033,-2.0046,0;

Duplicates DB11561_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p7.sdf

Formula	C₁₃H₁₁N₂
MW	195.24
InChIKey	XJGFWWJLMVZSIG-BVTRJBJZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
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	2.88
logP	2.9705
PSA	40.16
MR	64.5481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.09136
PM7_Total_Energy_ev	-2110.97381
PM7_Electronic_Energy_ev	-13216.26364
PM7_Dipole_Debye	1.64675
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-12.385
PM7_LUMO_Energy_ev	-5.317
PM7_COSMO_Area_square_ang	219.72
PM7_COSMO_Volue_cubic_ang	233.28
PM7_Electron_Affinity_ev	5.317
PM7_Ionization_Energy_ev	12.385
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-8.851
PM7_Electronigativity_ev	8.851
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	11.083786219581212
OPENEYE_Name	acridin-10-ium-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3[nH+]2)N
Canonical_SMILES	Nc1c2ccccc2[nH+]c2c1cccc2
InChI	1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1/fC13H11N2/h15H,14H2/q+1
InChI_3D	1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:26nCCCCCCCCCCCCCN+NHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s9d10;s11d12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.1648,1.7555,0;3.0309,1.7579,0;2.6033,-2.0046,0;
Duplicates	DB11561_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p7.sdf