CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8977 (4024)

Formula C₁₇H₁₆N₄O

MW 292.34

InChIKey QJQORSLQNXDVGE-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.3059

PSA 50.16

MR 90.4047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.68729

PM7_Total_Energy_ev -3343.32394

PM7_Electronic_Energy_ev -24073.16098

PM7_Dipole_Debye 8.76574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 315.03

PM7_COSMO_Volue_cubic_ang 341.57

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.173

PM7_Electronigativity_ev 4.173

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.230838970023059

OPENEYE_Name 5-methyl-~{N}-(3-pyridyl)-2,3-dihydropyrrolo[2,3-f]indole-1-carboxamide

SMILES c1cc(cnc1)NC(=O)N2c3cc4ccn(c4cc3CC2)C

Canonical_SMILES O=C(N1CCc2c1cc1ccn(c1c2)C)Nc1cccnc1

InChI 1/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)

AuxInfo 1/1/N:17,1,2,3,15,6,8,16,5,4,7,9,10,13,11,12,14,18,21,19,20,22/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3;s3d4;s5;d5s9;s4d10;s2d7;;s10;s15;;d6s7;s8s11s17;s12s14s16;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s17;s21;/rC:7.1289,-4.08,0;6.8159,-3.1302,0;.5941,-.8175,0;2.4229,-1.0029,0;2.4229,1.0075,0;6.4573,-4.8279,0;5.1664,-3.6686,0;;1.5554,-.5054,0;3.2903,.4998,0;1.5554,.5054,0;3.2903,-.5011,0;5.838,-2.9207,0;4.551,-1.7616,0;4.2423,.8089,0;4.8306,-.0007,0;.2852,1.7689,0;5.4726,-4.626,0;.5942,.8178,0;4.2421,-.8105,0;5.5291,-1.9696,0;3.8818,-2.5047,0;7.6183,-4.1826,0;7.1499,-2.7582,0;.4396,-1.293,0;2.4238,-1.5029,0;2.4241,1.5075,0;6.6138,-5.3027,0;4.6775,-3.5639,0;-.5,0,0;4.039,1.2657,0;4.6753,1.0589,0;5.2022,.3339,0;5.2022,-.3353,0;-.1903,1.6144,0;.7608,1.9234,0;.1308,2.2444,0;5.8637,-1.5981,0;

Duplicates ChEBI8977

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8977.sdf

Formula	C₁₇H₁₆N₄O
MW	292.34
InChIKey	QJQORSLQNXDVGE-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.3059
PSA	50.16
MR	90.4047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.68729
PM7_Total_Energy_ev	-3343.32394
PM7_Electronic_Energy_ev	-24073.16098
PM7_Dipole_Debye	8.76574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	315.03
PM7_COSMO_Volue_cubic_ang	341.57
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.173
PM7_Electronigativity_ev	4.173
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.230838970023059
OPENEYE_Name	5-methyl-~{N}-(3-pyridyl)-2,3-dihydropyrrolo[2,3-f]indole-1-carboxamide
SMILES	c1cc(cnc1)NC(=O)N2c3cc4ccn(c4cc3CC2)C
Canonical_SMILES	O=C(N1CCc2c1cc1ccn(c1c2)C)Nc1cccnc1
InChI	1/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
AuxInfo	1/1/N:17,1,2,3,15,6,8,16,5,4,7,9,10,13,11,12,14,18,21,19,20,22/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3;s3d4;s5;d5s9;s4d10;s2d7;;s10;s15;;d6s7;s8s11s17;s12s14s16;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s17;s21;/rC:7.1289,-4.08,0;6.8159,-3.1302,0;.5941,-.8175,0;2.4229,-1.0029,0;2.4229,1.0075,0;6.4573,-4.8279,0;5.1664,-3.6686,0;;1.5554,-.5054,0;3.2903,.4998,0;1.5554,.5054,0;3.2903,-.5011,0;5.838,-2.9207,0;4.551,-1.7616,0;4.2423,.8089,0;4.8306,-.0007,0;.2852,1.7689,0;5.4726,-4.626,0;.5942,.8178,0;4.2421,-.8105,0;5.5291,-1.9696,0;3.8818,-2.5047,0;7.6183,-4.1826,0;7.1499,-2.7582,0;.4396,-1.293,0;2.4238,-1.5029,0;2.4241,1.5075,0;6.6138,-5.3027,0;4.6775,-3.5639,0;-.5,0,0;4.039,1.2657,0;4.6753,1.0589,0;5.2022,.3339,0;5.2022,-.3353,0;-.1903,1.6144,0;.7608,1.9234,0;.1308,2.2444,0;5.8637,-1.5981,0;
Duplicates	ChEBI8977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8977.sdf