CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189181 (103428)

Formula C₁₈H₁₅NO₆

MW 341.32

InChIKey LBIZAJRRCYJCDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.4523

PSA 83.31

MR 88.7415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.61596

PM7_Total_Energy_ev -4370.33823

PM7_Electronic_Energy_ev -32816.60755

PM7_Dipole_Debye 4.04862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 335.58

PM7_COSMO_Volue_cubic_ang 380.76

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.3780277846611324

OPENEYE_Name trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate

SMILES c1ccc2c(c1)c3c(c(c(n3cc2)C(=O)OC)C(=O)OC)C(=O)OC

Canonical_SMILES COC(=O)c1n2ccc3c(c2c(c1C(=O)OC)C(=O)OC)cccc3

InChI 1/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3

InChI_3D 1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3

AuxInfo 1/0/N:16,17,18,2,1,4,3,11,12,6,5,7,8,9,10,13,14,15,19,20,21,22,23,24,25/rA:40nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;d8;s6;d11;s7;s8;s10;;;;s9s10s12;d13;d14;d15;s13s16;s14s17;s15s18;s1;s2;s3;s4;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;4.224,1.6775,0;2.6038,-.4989,0;3.4748,.0022,0;2.1472,3.2429,0;4.3198,3.4643,0;5.2015,1.4664,0;.5017,3.7833,0;4.3253,5.1964,0;6.8505,1.9961,0;3.4726,1.0054,0;2.4593,4.1929,0;5.3198,3.4611,0;5.5073,.5143,0;1.1684,3.0381,0;3.8226,4.3319,0;5.873,2.2073,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.6037,-.9989,0;3.9079,-.2477,0;.129,3.45,0;.8743,4.1167,0;.1683,4.156,0;3.8931,5.4477,0;4.7575,4.945,0;4.5767,5.6286,0;6.9561,2.4849,0;6.7449,1.5074,0;7.3392,1.8905,0;

Duplicates ChEBI189181

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189181.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189181.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189181.sdf

Formula	C₁₈H₁₅NO₆
MW	341.32
InChIKey	LBIZAJRRCYJCDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.4523
PSA	83.31
MR	88.7415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.61596
PM7_Total_Energy_ev	-4370.33823
PM7_Electronic_Energy_ev	-32816.60755
PM7_Dipole_Debye	4.04862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	335.58
PM7_COSMO_Volue_cubic_ang	380.76
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.3780277846611324
OPENEYE_Name	trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
SMILES	c1ccc2c(c1)c3c(c(c(n3cc2)C(=O)OC)C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1n2ccc3c(c2c(c1C(=O)OC)C(=O)OC)cccc3
InChI	1/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3
InChI_3D	1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3
AuxInfo	1/0/N:16,17,18,2,1,4,3,11,12,6,5,7,8,9,10,13,14,15,19,20,21,22,23,24,25/rA:40nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;d8;s6;d11;s7;s8;s10;;;;s9s10s12;d13;d14;d15;s13s16;s14s17;s15s18;s1;s2;s3;s4;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;4.224,1.6775,0;2.6038,-.4989,0;3.4748,.0022,0;2.1472,3.2429,0;4.3198,3.4643,0;5.2015,1.4664,0;.5017,3.7833,0;4.3253,5.1964,0;6.8505,1.9961,0;3.4726,1.0054,0;2.4593,4.1929,0;5.3198,3.4611,0;5.5073,.5143,0;1.1684,3.0381,0;3.8226,4.3319,0;5.873,2.2073,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.6037,-.9989,0;3.9079,-.2477,0;.129,3.45,0;.8743,4.1167,0;.1683,4.156,0;3.8931,5.4477,0;4.7575,4.945,0;4.5767,5.6286,0;6.9561,2.4849,0;6.7449,1.5074,0;7.3392,1.8905,0;
Duplicates	ChEBI189181
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189181.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189181.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189181.sdf