CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194857 (108043)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey ZMDMCKKOZJKHKG-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 1.23

logP 1.5794

PSA 38.05

MR 55.0528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.1792

PM7_Total_Energy_ev -2179.2817

PM7_Electronic_Energy_ev -12653.75953

PM7_Dipole_Debye 2.30757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 226.82

PM7_COSMO_Volue_cubic_ang 233.66

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.494800995575221

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

SMILES c1ccc(cc1)c2cc(nn2C)CO

Canonical_SMILES OCc1cc(n(n1)C)c1ccccc1

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

InChI_3D 1S/C11H12N2O/c1-13-11(7-10(8-14)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;d6s7;s6;;s9;d9;s8s10s12;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.412,.7848,0;-1.1034,1.736,0;-2.5803,1.2343,0;

Duplicates ChEBI194857

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194857.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194857.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194857.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	ZMDMCKKOZJKHKG-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	1.23
logP	1.5794
PSA	38.05
MR	55.0528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.1792
PM7_Total_Energy_ev	-2179.2817
PM7_Electronic_Energy_ev	-12653.75953
PM7_Dipole_Debye	2.30757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	226.82
PM7_COSMO_Volue_cubic_ang	233.66
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.494800995575221
OPENEYE_Name	(1-methyl-5-phenyl-pyrazol-3-yl)methanol
SMILES	c1ccc(cc1)c2cc(nn2C)CO
Canonical_SMILES	OCc1cc(n(n1)C)c1ccccc1
InChI	1/C11H12N2O/c1-13-11(7-10(8-14)12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
InChI_3D	1S/C11H12N2O/c1-13-11(7-10(8-14)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;d6s7;s6;;s9;d9;s8s10s12;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.412,.7848,0;-1.1034,1.736,0;-2.5803,1.2343,0;
Duplicates	ChEBI194857
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194857.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194857.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194857.sdf