CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12664_p0 (10441)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey MNLULKBKWKTZPE-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.3199

PSA 55.12

MR 54.3901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.75946

PM7_Total_Energy_ev -2208.02121

PM7_Electronic_Energy_ev -13011.96381

PM7_Dipole_Debye 3.49251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 230.99

PM7_COSMO_Volue_cubic_ang 239.09

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 2.288012125795348

OPENEYE_Name 2-(indan-2-ylamino)acetamide

SMILES c1ccc2c(c1)CC(C2)NCC(=O)N

Canonical_SMILES NC(=O)CNC1Cc2c(C1)cccc2

InChI 1/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)/f/h12H2

InChI_3D 1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)

AuxInfo 1/1/N:1,2,3,4,8,9,11,5,6,10,7,12,13,14/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7;s7;s10s11;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.4884,.0496,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.5373,.3585,0;7.2315,.7188,0;4.5862,.6675,0;6.6964,-.9285,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.3828,-.117,0;5.6918,.8341,0;7.1275,1.2079,0;7.707,.5643,0;4.4822,1.1565,0;

Duplicates DB12664_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	MNLULKBKWKTZPE-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.3199
PSA	55.12
MR	54.3901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.75946
PM7_Total_Energy_ev	-2208.02121
PM7_Electronic_Energy_ev	-13011.96381
PM7_Dipole_Debye	3.49251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	230.99
PM7_COSMO_Volue_cubic_ang	239.09
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	2.288012125795348
OPENEYE_Name	2-(indan-2-ylamino)acetamide
SMILES	c1ccc2c(c1)CC(C2)NCC(=O)N
Canonical_SMILES	NC(=O)CNC1Cc2c(C1)cccc2
InChI	1/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)/f/h12H2
InChI_3D	1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)
AuxInfo	1/1/N:1,2,3,4,8,9,11,5,6,10,7,12,13,14/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7;s7;s10s11;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.4884,.0496,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.5373,.3585,0;7.2315,.7188,0;4.5862,.6675,0;6.6964,-.9285,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.3828,-.117,0;5.6918,.8341,0;7.1275,1.2079,0;7.707,.5643,0;4.4822,1.1565,0;
Duplicates	DB12664_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p0.sdf