CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194926 (108113)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey GRHZYDGKXPVLEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

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 1.57

logP 1.5794

PSA 38.05

MR 55.0528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.86573

PM7_Total_Energy_ev -2179.35168

PM7_Electronic_Energy_ev -12603.60177

PM7_Dipole_Debye 3.94824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 226.12

PM7_COSMO_Volue_cubic_ang 231.2

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.168147005444646

OPENEYE_Name (1-methyl-3-phenyl-pyrazol-5-yl)methanol

SMILES c1ccc(cc1)c2cc(n(n2)C)CO

Canonical_SMILES OCc1cc(nn1C)c1ccccc1

InChI 1/C11H12N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

InChI_3D 1S/C11H12N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,11,7,9,8,12,13,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;s9;d8;s9s10s12;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.1751,-1.6195,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;

Duplicates ChEBI194926

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194926.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194926.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194926.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	GRHZYDGKXPVLEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
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	1.57
logP	1.5794
PSA	38.05
MR	55.0528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.86573
PM7_Total_Energy_ev	-2179.35168
PM7_Electronic_Energy_ev	-12603.60177
PM7_Dipole_Debye	3.94824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	226.12
PM7_COSMO_Volue_cubic_ang	231.2
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.168147005444646
OPENEYE_Name	(1-methyl-3-phenyl-pyrazol-5-yl)methanol
SMILES	c1ccc(cc1)c2cc(n(n2)C)CO
Canonical_SMILES	OCc1cc(nn1C)c1ccccc1
InChI	1/C11H12N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
InChI_3D	1S/C11H12N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,11,7,9,8,12,13,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;s9;d8;s9s10s12;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.1751,-1.6195,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;
Duplicates	ChEBI194926
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194926.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194926.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194926.sdf