CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183777 (98563)

Formula C₁₉H₁₉NO₃

MW 309.36

InChIKey QJUANFLACZTKLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.1242

PSA 40.46

MR 90.8195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.61411

PM7_Total_Energy_ev -3661.69585

PM7_Electronic_Energy_ev -27570.43752

PM7_Dipole_Debye 1.93684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 333.32

PM7_COSMO_Volue_cubic_ang 376.01

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.58048631013306

OPENEYE_Name ethyl 5-methoxy-2-methyl-1-phenyl-indole-3-carboxylate

SMILES c1ccc(cc1)n2c3ccc(cc3c(c2C)C(=O)OCC)OC

Canonical_SMILES CCOC(=O)c1c(C)n(c2c1cc(OC)cc2)c1ccccc1

InChI 1/C19H19NO3/c1-4-23-19(21)18-13(2)20(14-8-6-5-7-9-14)17-11-10-15(22-3)12-16(17)18/h5-12H,4H2,1-3H3

InChI_3D 1S/C19H19NO3/c1-4-23-19(21)18-13(2)20(14-8-6-5-7-9-14)17-11-10-15(22-3)12-16(17)18/h5-12H,4H2,1-3H3

AuxInfo 1/0/N:17,16,18,19,1,2,3,5,6,7,4,8,14,12,13,9,11,10,15,20,21,22,23/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s9;s4d9;d5s6;s7d8;d10;s10;s14;;;s17;s11s12s14;d15;s13s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:3.624,4.18,0;4.2953,3.4388,0;2.6453,3.9749,0;.868,1.5138,0;3.9847,2.4828,0;2.3346,3.0189,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;4.5988,-3.3737,0;-.8639,-1.5013,0;4.2899,-2.4226,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.7785,4.6555,0;4.7843,3.5434,0;2.3112,4.3469,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8143,-2.5771,0;4.7654,-2.2681,0;

Duplicates ChEBI183777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183777.sdf

Formula	C₁₉H₁₉NO₃
MW	309.36
InChIKey	QJUANFLACZTKLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.1242
PSA	40.46
MR	90.8195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.61411
PM7_Total_Energy_ev	-3661.69585
PM7_Electronic_Energy_ev	-27570.43752
PM7_Dipole_Debye	1.93684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	333.32
PM7_COSMO_Volue_cubic_ang	376.01
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.58048631013306
OPENEYE_Name	ethyl 5-methoxy-2-methyl-1-phenyl-indole-3-carboxylate
SMILES	c1ccc(cc1)n2c3ccc(cc3c(c2C)C(=O)OCC)OC
Canonical_SMILES	CCOC(=O)c1c(C)n(c2c1cc(OC)cc2)c1ccccc1
InChI	1/C19H19NO3/c1-4-23-19(21)18-13(2)20(14-8-6-5-7-9-14)17-11-10-15(22-3)12-16(17)18/h5-12H,4H2,1-3H3
InChI_3D	1S/C19H19NO3/c1-4-23-19(21)18-13(2)20(14-8-6-5-7-9-14)17-11-10-15(22-3)12-16(17)18/h5-12H,4H2,1-3H3
AuxInfo	1/0/N:17,16,18,19,1,2,3,5,6,7,4,8,14,12,13,9,11,10,15,20,21,22,23/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s9;s4d9;d5s6;s7d8;d10;s10;s14;;;s17;s11s12s14;d15;s13s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:3.624,4.18,0;4.2953,3.4388,0;2.6453,3.9749,0;.868,1.5138,0;3.9847,2.4828,0;2.3346,3.0189,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;4.5988,-3.3737,0;-.8639,-1.5013,0;4.2899,-2.4226,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.7785,4.6555,0;4.7843,3.5434,0;2.3112,4.3469,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8143,-2.5771,0;4.7654,-2.2681,0;
Duplicates	ChEBI183777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183777.sdf