CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04059_s0_p7 (4358)

Formula C₁₅H₁₄N₅

MW 264.31

InChIKey GRQLDCHTDNYVQI-IJJHUVFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 3.7447

PSA 89.85

MR 81.3085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.34225

PM7_Total_Energy_ev -2955.08508

PM7_Electronic_Energy_ev -20441.15476

PM7_Dipole_Debye 14.01196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.186

PM7_LUMO_Energy_ev -4.66

PM7_COSMO_Area_square_ang 291.97

PM7_COSMO_Volue_cubic_ang 311.66

PM7_Electron_Affinity_ev 4.66

PM7_Ionization_Energy_ev 11.186

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -7.923

PM7_Electronigativity_ev 7.923

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 9.619051333129022

OPENEYE_Name [amino-[8-(pyrimidin-2-ylamino)-2-naphthyl]methylene]ammonium

SMILES c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])c1ccc2c(c1)c(ccc2)Nc1ncccn1

InChI 1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/p+1/fC15H14N5/h20H,16-17H2/q+1

InChI_3D 1S/C15H14N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,16-17H2,(H,18,19,20)

AuxInfo 1/1/N:1,6,2,5,3,4,8,9,7,10,12,11,13,15,14,18,19,16,17,20/E:(7,8)(16,17)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;s2s3;s7d10;s4d7;d5s11;;s12;s8d14;d9s14;d15;s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;s18;/rC:4.3393,-.5108,0;5.2058,-.0106,0;6.079,1.4897,0;6.0834,2.4945,0;3.4698,-.0054,0;;4.3388,2.4981,0;0,1.0051,0;.8674,-.4976,0;5.2122,.991,0;4.342,1.4953,0;5.2133,2.9988,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2159,3.9988,0;.8674,1.5126,0;1.7348,0,0;4.3512,4.501,0;6.0832,4.4965,0;2.6023,1.5026,0;4.3385,-1.0108,0;5.638,-.262,0;6.5113,1.2384,0;6.5172,2.7432,0;3.0367,-.2554,0;-.4327,-.2506,0;3.9058,2.7482,0;-.4337,1.2538,0;.8674,-.9976,0;4.3525,5.001,0;6.5156,4.2454,0;6.0846,4.9965,0;2.6037,2.0026,0;3.9175,4.2522,0;

Duplicates DB04059_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p7.sdf

Formula	C₁₅H₁₄N₅
MW	264.31
InChIKey	GRQLDCHTDNYVQI-IJJHUVFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	3.7447
PSA	89.85
MR	81.3085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.34225
PM7_Total_Energy_ev	-2955.08508
PM7_Electronic_Energy_ev	-20441.15476
PM7_Dipole_Debye	14.01196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.186
PM7_LUMO_Energy_ev	-4.66
PM7_COSMO_Area_square_ang	291.97
PM7_COSMO_Volue_cubic_ang	311.66
PM7_Electron_Affinity_ev	4.66
PM7_Ionization_Energy_ev	11.186
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-7.923
PM7_Electronigativity_ev	7.923
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	9.619051333129022
OPENEYE_Name	[amino-[8-(pyrimidin-2-ylamino)-2-naphthyl]methylene]ammonium
SMILES	c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])c1ccc2c(c1)c(ccc2)Nc1ncccn1
InChI	1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/p+1/fC15H14N5/h20H,16-17H2/q+1
InChI_3D	1S/C15H14N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,16-17H2,(H,18,19,20)
AuxInfo	1/1/N:1,6,2,5,3,4,8,9,7,10,12,11,13,15,14,18,19,16,17,20/E:(7,8)(16,17)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;s2s3;s7d10;s4d7;d5s11;;s12;s8d14;d9s14;d15;s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;s18;/rC:4.3393,-.5108,0;5.2058,-.0106,0;6.079,1.4897,0;6.0834,2.4945,0;3.4698,-.0054,0;;4.3388,2.4981,0;0,1.0051,0;.8674,-.4976,0;5.2122,.991,0;4.342,1.4953,0;5.2133,2.9988,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2159,3.9988,0;.8674,1.5126,0;1.7348,0,0;4.3512,4.501,0;6.0832,4.4965,0;2.6023,1.5026,0;4.3385,-1.0108,0;5.638,-.262,0;6.5113,1.2384,0;6.5172,2.7432,0;3.0367,-.2554,0;-.4327,-.2506,0;3.9058,2.7482,0;-.4337,1.2538,0;.8674,-.9976,0;4.3525,5.001,0;6.5156,4.2454,0;6.0846,4.9965,0;2.6037,2.0026,0;3.9175,4.2522,0;
Duplicates	DB04059_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p7.sdf