CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194754 (107936)

Formula C₉H₁₁NO

MW 149.19

InChIKey IZAYISYTIWLBNB-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.1026

PSA 43.09

MR 44.4689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.53915

PM7_Total_Energy_ev -1736.074

PM7_Electronic_Energy_ev -9214.05386

PM7_Dipole_Debye 4.68959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 187.03

PM7_COSMO_Volue_cubic_ang 191.01

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 9.309

PM7_Global_Hardness_ev 4.6545

PM7_Global_Softness_ev 0.21484584810398538

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.163625

PM7_Electrophilicity_ev 2.557688285530132

OPENEYE_Name 2,3-dimethylbenzamide

SMILES c1cc(c(c(c1)C)C)C(=O)N

Canonical_SMILES NC(=O)c1cccc(c1C)C

InChI 1/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11)

AuxInfo 1/1/N:8,9,1,3,2,5,6,4,7,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.0333,1.7463,0;-2.5981,.9976,0;

Duplicates ChEBI194754

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194754.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194754.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194754.sdf

Formula	C₉H₁₁NO
MW	149.19
InChIKey	IZAYISYTIWLBNB-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.1026
PSA	43.09
MR	44.4689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.53915
PM7_Total_Energy_ev	-1736.074
PM7_Electronic_Energy_ev	-9214.05386
PM7_Dipole_Debye	4.68959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	187.03
PM7_COSMO_Volue_cubic_ang	191.01
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	9.309
PM7_Global_Hardness_ev	4.6545
PM7_Global_Softness_ev	0.21484584810398538
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.163625
PM7_Electrophilicity_ev	2.557688285530132
OPENEYE_Name	2,3-dimethylbenzamide
SMILES	c1cc(c(c(c1)C)C)C(=O)N
Canonical_SMILES	NC(=O)c1cccc(c1C)C
InChI	1/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11)
AuxInfo	1/1/N:8,9,1,3,2,5,6,4,7,10,11/F:m/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.0333,1.7463,0;-2.5981,.9976,0;
Duplicates	ChEBI194754
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194754.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194754.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194754.sdf