CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110317_p0 (11149)

Formula C₁₂H₁₄N₂O

MW 202.26

InChIKey RAUGYAOLAMRLLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

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 1.26

logP 2.572

PSA 58.88

MR 60.9736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.83281

PM7_Total_Energy_ev -2330.31348

PM7_Electronic_Energy_ev -14219.66557

PM7_Dipole_Debye 5.83882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 242.91

PM7_COSMO_Volue_cubic_ang 254.07

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.615355773955774

OPENEYE_Name 1-[3-(2-aminoethyl)-1~{H}-indol-5-yl]ethanone

SMILES c1cc2c(cc1C(=O)C)c(c[nH]2)CCN

Canonical_SMILES NCCc1c[nH]c2c1cc(cc2)C(=O)C

InChI 1/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3

InChI_3D 1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3

AuxInfo 1/0/N:10,1,2,11,12,3,4,9,6,7,5,8,14,13,15/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;s6;s9;s7;s11;s4s8;s12;d9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-.8653,-.5013,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates CHEMBL110317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p0.sdf

Formula	C₁₂H₁₄N₂O
MW	202.26
InChIKey	RAUGYAOLAMRLLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
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	1.26
logP	2.572
PSA	58.88
MR	60.9736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.83281
PM7_Total_Energy_ev	-2330.31348
PM7_Electronic_Energy_ev	-14219.66557
PM7_Dipole_Debye	5.83882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	242.91
PM7_COSMO_Volue_cubic_ang	254.07
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.615355773955774
OPENEYE_Name	1-[3-(2-aminoethyl)-1~{H}-indol-5-yl]ethanone
SMILES	c1cc2c(cc1C(=O)C)c(c[nH]2)CCN
Canonical_SMILES	NCCc1c[nH]c2c1cc(cc2)C(=O)C
InChI	1/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3
InChI_3D	1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3
AuxInfo	1/0/N:10,1,2,11,12,3,4,9,6,7,5,8,14,13,15/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;s6;s9;s7;s11;s4s8;s12;d9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-.8653,-.5013,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	CHEMBL110317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p0.sdf