CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190129_s0 (104219)

Formula C₉H₁₄N₂O

MW 166.22

InChIKey QMQDJVIJVPEQHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 1.74

logP 1.9987

PSA 35.01

MR 47.911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.28219

PM7_Total_Energy_ev -1961.80149

PM7_Electronic_Energy_ev -11406.86012

PM7_Dipole_Debye 1.06007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 208.96

PM7_COSMO_Volue_cubic_ang 219.66

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 2.7860546545212177

OPENEYE_Name 2-methoxy-3-[(1~{R})-1-methylpropyl]pyrazine

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

Canonical_SMILES CC[C@H](c1nccnc1OC)C

InChI 1/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3

InChI_3D 1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:5,6,7,8,1,2,9,3,4,10,11,12/rA:26cCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;;;;s5;s3s6s8;s1d3;s2d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.5977,-2.2319,0;3.1013,.3641,0;3.2558,2.8757,0;2.0989,-1.3665,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;1.1651,-1.9813,0;2.0304,-2.4825,0;1.3471,-2.6645,0;3.534,.1135,0;2.6687,.6147,0;3.3519,.7968,0;2.7558,2.8772,0;3.7558,2.8743,0;3.2572,3.3757,0;2.5316,-1.6171,0;1.6663,-1.1159,0;3.0328,-.7518,0;

Duplicates ChEBI190129_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190129_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190129_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190129_s0.sdf

Formula	C₉H₁₄N₂O
MW	166.22
InChIKey	QMQDJVIJVPEQHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	1.74
logP	1.9987
PSA	35.01
MR	47.911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.28219
PM7_Total_Energy_ev	-1961.80149
PM7_Electronic_Energy_ev	-11406.86012
PM7_Dipole_Debye	1.06007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	208.96
PM7_COSMO_Volue_cubic_ang	219.66
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	2.7860546545212177
OPENEYE_Name	2-methoxy-3-[(1~{R})-1-methylpropyl]pyrazine
SMILES	c1cnc(c(n1)C(C)CC)OC
Canonical_SMILES	CC[C@H](c1nccnc1OC)C
InChI	1/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
InChI_3D	1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:5,6,7,8,1,2,9,3,4,10,11,12/rA:26cCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;;;;s5;s3s6s8;s1d3;s2d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.5977,-2.2319,0;3.1013,.3641,0;3.2558,2.8757,0;2.0989,-1.3665,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;3.2529,1.8757,0;-.4327,-.2506,0;-.4337,1.2538,0;1.1651,-1.9813,0;2.0304,-2.4825,0;1.3471,-2.6645,0;3.534,.1135,0;2.6687,.6147,0;3.3519,.7968,0;2.7558,2.8772,0;3.7558,2.8743,0;3.2572,3.3757,0;2.5316,-1.6171,0;1.6663,-1.1159,0;3.0328,-.7518,0;
Duplicates	ChEBI190129_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190129_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190129_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190129_s0.sdf