CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194851 (108036)

Formula C₉H₁₀N₂O

MW 162.19

InChIKey WJLMYXWHXCXTDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

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 1.05

logP 1.0656

PSA 38.05

MR 47.1228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.25822

PM7_Total_Energy_ev -1906.37576

PM7_Electronic_Energy_ev -10419.11528

PM7_Dipole_Debye 4.17278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 191.79

PM7_COSMO_Volue_cubic_ang 194.6

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 2.4848764584117427

OPENEYE_Name (2-methylindazol-3-yl)methanol

SMILES c1ccc2c(c1)c(n(n2)C)CO

Canonical_SMILES OCc1n(C)nc2c1cccc2

InChI 1/C9H10N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-5,12H,6H2,1H3

InChI_3D 1S/C9H10N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-5,12H,6H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,9,5,6,7,10,11,12/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;;s7;d6;s7s8s10;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s12;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.2858,.5022,0;3.3117,-2.2147,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.8008,-2.3187,0;

Duplicates ChEBI194851

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194851.sdf

Formula	C₉H₁₀N₂O
MW	162.19
InChIKey	WJLMYXWHXCXTDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
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	1.05
logP	1.0656
PSA	38.05
MR	47.1228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.25822
PM7_Total_Energy_ev	-1906.37576
PM7_Electronic_Energy_ev	-10419.11528
PM7_Dipole_Debye	4.17278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	191.79
PM7_COSMO_Volue_cubic_ang	194.6
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	2.4848764584117427
OPENEYE_Name	(2-methylindazol-3-yl)methanol
SMILES	c1ccc2c(c1)c(n(n2)C)CO
Canonical_SMILES	OCc1n(C)nc2c1cccc2
InChI	1/C9H10N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-5,12H,6H2,1H3
InChI_3D	1S/C9H10N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-5,12H,6H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,9,5,6,7,10,11,12/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;;s7;d6;s7s8s10;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s12;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.2858,.5022,0;3.3117,-2.2147,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.8008,-2.3187,0;
Duplicates	ChEBI194851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194851.sdf