CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12945 (10708)

Formula C₈H₁₀N₆

MW 190.21

InChIKey VQKLRVZQQYVIJW-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.7476

PSA 101.88

MR 53.9502

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.28001

PM7_Total_Energy_ev -2232.11139

PM7_Electronic_Energy_ev -12996.34209

PM7_Dipole_Debye 4.02013

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 212.23

PM7_COSMO_Volue_cubic_ang 216.78

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 3.1138190596424185

OPENEYE_Name (4-hydrazinophthalazin-1-yl)hydrazine

SMILES c1ccc2c(c1)c(nnc2NN)NN

Canonical_SMILES NNc1nnc(c2c1cccc2)NN

InChI 1/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)/f/h11-12H

InChI_3D 1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:24nCCCCCCCCNNNNNNHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8s9;;;s7s11;s8s12;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4632,2.009,0;3.4696,-3.0047,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.8969,1.7602,0;3.4619,2.509,0;3.9027,-2.7548,0;3.4696,-3.5047,0;2.1648,1.7555,0;2.1706,-2.7545,0;

Duplicates DB12945

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12945.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12945.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12945.sdf

Formula	C₈H₁₀N₆
MW	190.21
InChIKey	VQKLRVZQQYVIJW-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.7476
PSA	101.88
MR	53.9502
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.28001
PM7_Total_Energy_ev	-2232.11139
PM7_Electronic_Energy_ev	-12996.34209
PM7_Dipole_Debye	4.02013
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	212.23
PM7_COSMO_Volue_cubic_ang	216.78
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	3.1138190596424185
OPENEYE_Name	(4-hydrazinophthalazin-1-yl)hydrazine
SMILES	c1ccc2c(c1)c(nnc2NN)NN
Canonical_SMILES	NNc1nnc(c2c1cccc2)NN
InChI	1/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)/f/h11-12H
InChI_3D	1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:24nCCCCCCCCNNNNNNHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8s9;;;s7s11;s8s12;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4632,2.009,0;3.4696,-3.0047,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.8969,1.7602,0;3.4619,2.509,0;3.9027,-2.7548,0;3.4696,-3.5047,0;2.1648,1.7555,0;2.1706,-2.7545,0;
Duplicates	DB12945
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12945.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12945.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12945.sdf