CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190787 (2533047)

Formula C₁₈H₁₆N₂O₂

MW 292.34

InChIKey HOUBAJQJUSAIBS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.6247

PSA 61.96

MR 87.2929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.04002

PM7_Total_Energy_ev -3389.73224

PM7_Electronic_Energy_ev -23697.42557

PM7_Dipole_Debye 7.54054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 319.92

PM7_COSMO_Volue_cubic_ang 351.48

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.72667112897377

OPENEYE_Name ~{N}-(3-acetylphenyl)-2-(1~{H}-indol-6-yl)acetamide

SMILES c1cc(cc(c1)NC(=O)Cc2ccc3cc[nH]c3c2)C(=O)C

Canonical_SMILES O=C(Cc1ccc2c(c1)[nH]cc2)Nc1cccc(c1)C(=O)C

InChI 1/C18H16N2O2/c1-12(21)15-3-2-4-16(11-15)20-18(22)10-13-5-6-14-7-8-19-17(14)9-13/h2-9,11,19H,10H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H16N2O2/c1-12(21)15-3-2-4-16(11-15)20-18(22)10-13-5-6-14-7-8-19-17(14)9-13/h2-9,11,19H,10H2,1H3,(H,20,22)

AuxInfo 1/1/N:17,1,3,5,4,2,6,9,8,18,7,15,12,10,11,14,13,16,19,20,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s2s6;s3d7;s4d8;s8d10;d5s7;s11;;s15;s12s16;s9s13;s14s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s20;/rC:-4.3479,3.5007,0;.868,-.4978,0;-5.2111,2.9956,0;;-3.4759,3.0007,0;2.6938,-.3125,0;-4.339,1.4956,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-5.211,1.9956,0;0,1.0058,0;1.736,1.0058,0;-3.467,1.9956,0;-6.0763,1.4943,0;-1.735,2.0007,0;-6.0748,.4943,0;-.8675,1.5032,0;2.6938,1.3169,0;-2.5995,1.4981,0;-6.9431,1.993,0;-1.738,3.0007,0;-4.3502,4.0007,0;.8677,-.9978,0;-5.6448,3.2443,0;-.4327,-.2506,0;-3.0444,3.2532,0;2.8483,-.788,0;-4.339,.9956,0;.868,2.0138,0;3.7858,.5023,0;-5.5748,.495,0;-6.5748,.4935,0;-6.074,-.0057,0;-1.1162,1.0695,0;-.6188,1.937,0;2.8483,1.7924,0;-2.5981,.9981,0;

Duplicates CHEMBL5190787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190787.sdf

Formula	C₁₈H₁₆N₂O₂
MW	292.34
InChIKey	HOUBAJQJUSAIBS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.6247
PSA	61.96
MR	87.2929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.04002
PM7_Total_Energy_ev	-3389.73224
PM7_Electronic_Energy_ev	-23697.42557
PM7_Dipole_Debye	7.54054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	319.92
PM7_COSMO_Volue_cubic_ang	351.48
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.72667112897377
OPENEYE_Name	~{N}-(3-acetylphenyl)-2-(1~{H}-indol-6-yl)acetamide
SMILES	c1cc(cc(c1)NC(=O)Cc2ccc3cc[nH]c3c2)C(=O)C
Canonical_SMILES	O=C(Cc1ccc2c(c1)[nH]cc2)Nc1cccc(c1)C(=O)C
InChI	1/C18H16N2O2/c1-12(21)15-3-2-4-16(11-15)20-18(22)10-13-5-6-14-7-8-19-17(14)9-13/h2-9,11,19H,10H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H16N2O2/c1-12(21)15-3-2-4-16(11-15)20-18(22)10-13-5-6-14-7-8-19-17(14)9-13/h2-9,11,19H,10H2,1H3,(H,20,22)
AuxInfo	1/1/N:17,1,3,5,4,2,6,9,8,18,7,15,12,10,11,14,13,16,19,20,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s2s6;s3d7;s4d8;s8d10;d5s7;s11;;s15;s12s16;s9s13;s14s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s20;/rC:-4.3479,3.5007,0;.868,-.4978,0;-5.2111,2.9956,0;;-3.4759,3.0007,0;2.6938,-.3125,0;-4.339,1.4956,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-5.211,1.9956,0;0,1.0058,0;1.736,1.0058,0;-3.467,1.9956,0;-6.0763,1.4943,0;-1.735,2.0007,0;-6.0748,.4943,0;-.8675,1.5032,0;2.6938,1.3169,0;-2.5995,1.4981,0;-6.9431,1.993,0;-1.738,3.0007,0;-4.3502,4.0007,0;.8677,-.9978,0;-5.6448,3.2443,0;-.4327,-.2506,0;-3.0444,3.2532,0;2.8483,-.788,0;-4.339,.9956,0;.868,2.0138,0;3.7858,.5023,0;-5.5748,.495,0;-6.5748,.4935,0;-6.074,-.0057,0;-1.1162,1.0695,0;-.6188,1.937,0;2.8483,1.7924,0;-2.5981,.9981,0;
Duplicates	CHEMBL5190787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190787.sdf