CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01760 (1993)

Formula C₈H₁₂N₂O

MW 152.2

InChIKey NTOPKICPEQUPPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.6086

PSA 35.01

MR 43.104

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.13318

PM7_Total_Energy_ev -1811.86023

PM7_Electronic_Energy_ev -9835.99969

PM7_Dipole_Debye 1.06086

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 193.77

PM7_COSMO_Volue_cubic_ang 196.85

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 2.8192674805771367

OPENEYE_Name 2-isopropyl-3-methoxy-pyrazine

SMILES c1cnc(c(n1)C(C)C)OC

Canonical_SMILES COc1nccnc1C(C)C

InChI 1/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

InChI_3D 1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,8,3,4,9,10,11/E:(1,2)/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;s3;;;;s3s5s6;s1d3;s2d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.1013,.3641,0;2.0989,-1.3665,0;3.2558,2.8757,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;3.534,.1135,0;2.6687,.6147,0;3.3519,.7968,0;2.5316,-1.6171,0;1.8483,-1.7992,0;1.6663,-1.1159,0;2.7558,2.8772,0;3.7558,2.8743,0;3.2572,3.3757,0;3.0328,-.7518,0;

Duplicates DB01760

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01760.sdf

Formula	C₈H₁₂N₂O
MW	152.2
InChIKey	NTOPKICPEQUPPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.6086
PSA	35.01
MR	43.104
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.13318
PM7_Total_Energy_ev	-1811.86023
PM7_Electronic_Energy_ev	-9835.99969
PM7_Dipole_Debye	1.06086
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	193.77
PM7_COSMO_Volue_cubic_ang	196.85
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	2.8192674805771367
OPENEYE_Name	2-isopropyl-3-methoxy-pyrazine
SMILES	c1cnc(c(n1)C(C)C)OC
Canonical_SMILES	COc1nccnc1C(C)C
InChI	1/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
InChI_3D	1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,8,3,4,9,10,11/E:(1,2)/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;s3;;;;s3s5s6;s1d3;s2d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.1013,.3641,0;2.0989,-1.3665,0;3.2558,2.8757,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;3.534,.1135,0;2.6687,.6147,0;3.3519,.7968,0;2.5316,-1.6171,0;1.8483,-1.7992,0;1.6663,-1.1159,0;2.7558,2.8772,0;3.7558,2.8743,0;3.2572,3.3757,0;3.0328,-.7518,0;
Duplicates	DB01760
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01760.sdf