CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01275 (1496)

Formula C₈H₈N₄

MW 160.18

InChIKey RPTUSVTUFVMDQK-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.6887

PSA 63.83

MR 46.7441

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.39008

PM7_Total_Energy_ev -1833.43636

PM7_Electronic_Energy_ev -9803.0134

PM7_Dipole_Debye 4.81502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 185.61

PM7_COSMO_Volue_cubic_ang 187.07

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 3.360000512295082

OPENEYE_Name phthalazin-1-ylhydrazine

SMILES c1ccc2c(c1)cnnc2NN

Canonical_SMILES NNc1nncc2c1cccc2

InChI 1/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,12,10/F:m/rA:20nCCCCCCCCNNNNHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;;s8s11;s1;s2;s3;s4;s5;s11;s11;s12;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;2.6012,.5067,0;1.7358,0,0;1.7371,-1.0057,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;2.6037,-2.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;3.9027,-2.7548,0;3.4696,-3.5047,0;2.1706,-2.7545,0;

Duplicates DB01275

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01275.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01275.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01275.sdf

Formula	C₈H₈N₄
MW	160.18
InChIKey	RPTUSVTUFVMDQK-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.6887
PSA	63.83
MR	46.7441
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.39008
PM7_Total_Energy_ev	-1833.43636
PM7_Electronic_Energy_ev	-9803.0134
PM7_Dipole_Debye	4.81502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	185.61
PM7_COSMO_Volue_cubic_ang	187.07
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	3.360000512295082
OPENEYE_Name	phthalazin-1-ylhydrazine
SMILES	c1ccc2c(c1)cnnc2NN
Canonical_SMILES	NNc1nncc2c1cccc2
InChI	1/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,12,10/F:m/rA:20nCCCCCCCCNNNNHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;;s8s11;s1;s2;s3;s4;s5;s11;s11;s12;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;2.6012,.5067,0;1.7358,0,0;1.7371,-1.0057,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;2.6037,-2.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;3.9027,-2.7548,0;3.4696,-3.5047,0;2.1706,-2.7545,0;
Duplicates	DB01275
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01275.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01275.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01275.sdf