CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194900 (108088)

Formula C₁₀H₁₂N₂O

MW 176.22

InChIKey HMEKDMWSKVBPIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.7197

PSA 27.05

MR 51.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.7132

PM7_Total_Energy_ev -2056.7867

PM7_Electronic_Energy_ev -11848.33092

PM7_Dipole_Debye 4.23122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 213.08

PM7_COSMO_Volue_cubic_ang 219.1

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.3513112565445025

OPENEYE_Name 2-(methoxymethyl)-1-methyl-benzimidazole

SMILES c1ccc2c(c1)nc(n2C)COC

Canonical_SMILES COCc1nc2c(n1C)cccc2

InChI 1/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3

InChI_3D 1S/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,5,6,7,11,12,13/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s5d7;s6s7s8;s9s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;6.2858,.5024,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates ChEBI194900

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.sdf

Formula	C₁₀H₁₂N₂O
MW	176.22
InChIKey	HMEKDMWSKVBPIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.7197
PSA	27.05
MR	51.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.7132
PM7_Total_Energy_ev	-2056.7867
PM7_Electronic_Energy_ev	-11848.33092
PM7_Dipole_Debye	4.23122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	213.08
PM7_COSMO_Volue_cubic_ang	219.1
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.3513112565445025
OPENEYE_Name	2-(methoxymethyl)-1-methyl-benzimidazole
SMILES	c1ccc2c(c1)nc(n2C)COC
Canonical_SMILES	COCc1nc2c(n1C)cccc2
InChI	1/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,5,6,7,11,12,13/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s5d7;s6s7s8;s9s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;6.2858,.5024,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	ChEBI194900
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.sdf