CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08652 (8274)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey ZOAMBXDOGPRZLP-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.896

PSA 58.88

MR 50.9791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.86889

PM7_Total_Energy_ev -2031.09247

PM7_Electronic_Energy_ev -11287.18429

PM7_Dipole_Debye 4.96543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 203.11

PM7_COSMO_Volue_cubic_ang 211.85

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.53217246472929

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)N

Canonical_SMILES NC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)/f/h11H2

InChI_3D 1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,9,12,11,13/F:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;2.1535,-2.8538,0;2.7971,-3.4333,0;

Duplicates DB08652

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08652.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08652.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08652.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	ZOAMBXDOGPRZLP-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.896
PSA	58.88
MR	50.9791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.86889
PM7_Total_Energy_ev	-2031.09247
PM7_Electronic_Energy_ev	-11287.18429
PM7_Dipole_Debye	4.96543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	203.11
PM7_COSMO_Volue_cubic_ang	211.85
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.53217246472929
OPENEYE_Name	2-(1~{H}-indol-3-yl)acetamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)N
Canonical_SMILES	NC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)/f/h11H2
InChI_3D	1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,9,12,11,13/F:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;2.1535,-2.8538,0;2.7971,-3.4333,0;
Duplicates	DB08652
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08652.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08652.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08652.sdf