CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196281 (2539046)

Formula C₁₈H₁₈N₂O₅

MW 342.35

InChIKey OTOSKMUEOKYKBT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.8448

PSA 100.65

MR 94.5079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.30081

PM7_Total_Energy_ev -4303.29192

PM7_Electronic_Energy_ev -31902.85788

PM7_Dipole_Debye 3.51656

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 357.29

PM7_COSMO_Volue_cubic_ang 384.08

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 2.9855957873962162

OPENEYE_Name ethyl 3-(ethoxycarbonylamino)-2-hydroxy-9~{H}-carbazole-1-carboxylate

SMILES c1ccc2c(c1)c3cc(c(c(c3[nH]2)C(=O)OCC)O)NC(=O)OCC

Canonical_SMILES CCOC(=O)Nc1cc2c(c(c1O)C(=O)OCC)[nH]c1c2cccc1

InChI 1/C18H18N2O5/c1-3-24-17(22)14-15-11(10-7-5-6-8-12(10)19-15)9-13(16(14)21)20-18(23)25-4-2/h5-9,19,21H,3-4H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H18N2O5/c1-3-24-17(22)14-15-11(10-7-5-6-8-12(10)19-15)9-13(16(14)21)20-18(23)25-4-2/h5-9,19,21H,3-4H2,1-2H3,(H,20,23)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,5,6,7,9,11,8,10,12,13,14,19,20,23,21,22,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;s7d8;s5;s8d11;s8;;;;s15;s16;s9s10;s11s14;d13;d14;s12;s13s17;s14s18;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;4.9434,-.0258,0;4.5871,1.6839,0;4.9674,-2.6838,0;4.5531,4.3295,0;3.3517,-4.7789,0;4.2379,3.3804,0;3.6695,-3.8308,0;2.4666,1.122,0;5.2851,-1.7356,0;5.5665,1.8855,0;5.6296,-3.433,0;5.9234,.1734,0;3.9227,2.4314,0;3.9873,-2.8826,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;5.0276,4.1719,0;4.0785,4.4871,0;4.7106,4.804,0;2.8777,-4.6201,0;3.8258,-4.9378,0;3.1929,-5.253,0;3.7634,3.538,0;4.7124,3.2229,0;4.1436,-3.9897,0;3.1955,-3.6719,0;2.4659,1.622,0;5.7752,-1.6362,0;6.0821,.6476,0;

Duplicates CHEMBL5196281

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196281.sdf

Formula	C₁₈H₁₈N₂O₅
MW	342.35
InChIKey	OTOSKMUEOKYKBT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.8448
PSA	100.65
MR	94.5079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.30081
PM7_Total_Energy_ev	-4303.29192
PM7_Electronic_Energy_ev	-31902.85788
PM7_Dipole_Debye	3.51656
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	357.29
PM7_COSMO_Volue_cubic_ang	384.08
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	2.9855957873962162
OPENEYE_Name	ethyl 3-(ethoxycarbonylamino)-2-hydroxy-9~{H}-carbazole-1-carboxylate
SMILES	c1ccc2c(c1)c3cc(c(c(c3[nH]2)C(=O)OCC)O)NC(=O)OCC
Canonical_SMILES	CCOC(=O)Nc1cc2c(c(c1O)C(=O)OCC)[nH]c1c2cccc1
InChI	1/C18H18N2O5/c1-3-24-17(22)14-15-11(10-7-5-6-8-12(10)19-15)9-13(16(14)21)20-18(23)25-4-2/h5-9,19,21H,3-4H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H18N2O5/c1-3-24-17(22)14-15-11(10-7-5-6-8-12(10)19-15)9-13(16(14)21)20-18(23)25-4-2/h5-9,19,21H,3-4H2,1-2H3,(H,20,23)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,5,6,7,9,11,8,10,12,13,14,19,20,23,21,22,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;s7d8;s5;s8d11;s8;;;;s15;s16;s9s10;s11s14;d13;d14;s12;s13s17;s14s18;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;4.9434,-.0258,0;4.5871,1.6839,0;4.9674,-2.6838,0;4.5531,4.3295,0;3.3517,-4.7789,0;4.2379,3.3804,0;3.6695,-3.8308,0;2.4666,1.122,0;5.2851,-1.7356,0;5.5665,1.8855,0;5.6296,-3.433,0;5.9234,.1734,0;3.9227,2.4314,0;3.9873,-2.8826,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.4721,-1.6603,0;5.0276,4.1719,0;4.0785,4.4871,0;4.7106,4.804,0;2.8777,-4.6201,0;3.8258,-4.9378,0;3.1929,-5.253,0;3.7634,3.538,0;4.7124,3.2229,0;4.1436,-3.9897,0;3.1955,-3.6719,0;2.4659,1.622,0;5.7752,-1.6362,0;6.0821,.6476,0;
Duplicates	CHEMBL5196281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196281.sdf