CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199872 (2542866)

Formula C₁₂H₁₄N₂O

MW 202.26

InChIKey TVQBVISARRMBGO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.7986

PSA 36.1

MR 60.7817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.11515

PM7_Total_Energy_ev -2330.25111

PM7_Electronic_Energy_ev -14182.52891

PM7_Dipole_Debye 4.25768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 243.31

PM7_COSMO_Volue_cubic_ang 254.79

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.1425

PM7_Electronigativity_ev 4.1425

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.0519318725337796

OPENEYE_Name 2-(1~{H}-indol-6-yl)-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(cc2c1cc[nH]2)CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)Cc1ccc2c(c1)[nH]cc2

InChI 1/C12H14N2O/c1-14(2)12(15)8-9-3-4-10-5-6-13-11(10)7-9/h3-7,13H,8H2,1-2H3

InChI_3D 1S/C12H14N2O/c1-14(2)12(15)8-9-3-4-10-5-6-13-11(10)7-9/h3-7,13H,8H2,1-2H3

AuxInfo 1/0/N:10,11,2,1,3,5,4,12,7,6,8,9,13,14,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;;s7s9;s5s8;s9s10s11;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-1.735,2.0007,0;-2.5966,.4981,0;-3.467,1.9956,0;-.8675,1.5032,0;2.6938,1.3169,0;-2.5995,1.4981,0;-1.738,3.0007,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.0966,.4996,0;-3.0966,.4967,0;-2.5951,-.0019,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-3.9008,2.2443,0;-1.1162,1.0695,0;-.6188,1.937,0;2.8483,1.7924,0;

Duplicates CHEMBL5199872

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.sdf

Formula	C₁₂H₁₄N₂O
MW	202.26
InChIKey	TVQBVISARRMBGO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.7986
PSA	36.1
MR	60.7817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.11515
PM7_Total_Energy_ev	-2330.25111
PM7_Electronic_Energy_ev	-14182.52891
PM7_Dipole_Debye	4.25768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	243.31
PM7_COSMO_Volue_cubic_ang	254.79
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.1425
PM7_Electronigativity_ev	4.1425
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.0519318725337796
OPENEYE_Name	2-(1~{H}-indol-6-yl)-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(cc2c1cc[nH]2)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)Cc1ccc2c(c1)[nH]cc2
InChI	1/C12H14N2O/c1-14(2)12(15)8-9-3-4-10-5-6-13-11(10)7-9/h3-7,13H,8H2,1-2H3
InChI_3D	1S/C12H14N2O/c1-14(2)12(15)8-9-3-4-10-5-6-13-11(10)7-9/h3-7,13H,8H2,1-2H3
AuxInfo	1/0/N:10,11,2,1,3,5,4,12,7,6,8,9,13,14,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;;s7s9;s5s8;s9s10s11;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-1.735,2.0007,0;-2.5966,.4981,0;-3.467,1.9956,0;-.8675,1.5032,0;2.6938,1.3169,0;-2.5995,1.4981,0;-1.738,3.0007,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.0966,.4996,0;-3.0966,.4967,0;-2.5951,-.0019,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-3.9008,2.2443,0;-1.1162,1.0695,0;-.6188,1.937,0;2.8483,1.7924,0;
Duplicates	CHEMBL5199872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.sdf