CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38980 (12580)

Formula C₁₀H₈N₂O

MW 172.19

InChIKey NPRXQXFTKCBAAY-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.6407

PSA 45.75

MR 48.4622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.10104

PM7_Total_Energy_ev -2002.43325

PM7_Electronic_Energy_ev -10656.75681

PM7_Dipole_Debye 1.71868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 200.61

PM7_COSMO_Volue_cubic_ang 204.5

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 9.404

PM7_Global_Hardness_ev 4.702

PM7_Global_Softness_ev 0.21267545725223308

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.1755

PM7_Electrophilicity_ev 2.9398728200765634

OPENEYE_Name phenyl(1~{H}-pyrazol-4-yl)methanone

SMILES c1ccc(cc1)C(=O)c2cn[nH]c2

Canonical_SMILES O=C(c1c[nH]nc1)c1ccccc1

InChI 1/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)/f/h11H

InChI_3D 1S/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(4,5)(6,7)(11,12)/F:1,2,3,4,5,7,6,8,9,10,12,11,13/E:(2,3)(4,5)/rA:21nCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;s8s9;d6;s7s11;d10;s1;s2;s3;s4;s5;s6;s7;s12;/rC:-3.5823,-.4896,0;-2.9958,.3203,0;-3.1794,-1.4049,0;-1.9963,.2139,0;-2.1799,-1.5113,0;-.3065,.9518,0;1.0015,0,0;-1.5832,-.7024,0;;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-4.0795,-.4367,0;-3.1993,.7771,0;-3.4745,-1.8086,0;-1.703,.6189,0;-1.9785,-1.9689,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;

Duplicates ChEBI38980

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38980.sdf

Formula	C₁₀H₈N₂O
MW	172.19
InChIKey	NPRXQXFTKCBAAY-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.6407
PSA	45.75
MR	48.4622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.10104
PM7_Total_Energy_ev	-2002.43325
PM7_Electronic_Energy_ev	-10656.75681
PM7_Dipole_Debye	1.71868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	200.61
PM7_COSMO_Volue_cubic_ang	204.5
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	9.404
PM7_Global_Hardness_ev	4.702
PM7_Global_Softness_ev	0.21267545725223308
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.1755
PM7_Electrophilicity_ev	2.9398728200765634
OPENEYE_Name	phenyl(1~{H}-pyrazol-4-yl)methanone
SMILES	c1ccc(cc1)C(=O)c2cn[nH]c2
Canonical_SMILES	O=C(c1c[nH]nc1)c1ccccc1
InChI	1/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)/f/h11H
InChI_3D	1S/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(4,5)(6,7)(11,12)/F:1,2,3,4,5,7,6,8,9,10,12,11,13/E:(2,3)(4,5)/rA:21nCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;s8s9;d6;s7s11;d10;s1;s2;s3;s4;s5;s6;s7;s12;/rC:-3.5823,-.4896,0;-2.9958,.3203,0;-3.1794,-1.4049,0;-1.9963,.2139,0;-2.1799,-1.5113,0;-.3065,.9518,0;1.0015,0,0;-1.5832,-.7024,0;;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-4.0795,-.4367,0;-3.1993,.7771,0;-3.4745,-1.8086,0;-1.703,.6189,0;-1.9785,-1.9689,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;
Duplicates	ChEBI38980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38980.sdf