CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193671 (2536189)

Formula C₁₈H₁₈N₂O₅

MW 342.35

InChIKey DEEULXMDCSIYFS-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 4.1449

PSA 111.65

MR 95.0327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.69739

PM7_Total_Energy_ev -4303.88607

PM7_Electronic_Energy_ev -32005.99445

PM7_Dipole_Debye 1.66501

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 348.48

PM7_COSMO_Volue_cubic_ang 384.09

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 3.1247206609866702

OPENEYE_Name 3-(~{tert}-butoxycarbonylamino)-2-hydroxy-9~{H}-carbazole-1-carboxylic acid

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

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

InChI 1/C18H18N2O5/c1-18(2,3)25-17(24)20-12-8-10-9-6-4-5-7-11(9)19-14(10)13(15(12)21)16(22)23/h4-8,19,21H,1-3H3,(H,20,24)(H,22,23)/f/h20,22H

InChI_3D 1S/C18H18N2O5/c1-18(2,3)25-17(24)20-12-8-10-9-6-4-5-7-11(9)19-14(10)13(15(12)21)16(22)23/h4-8,19,21H,1-3H3,(H,20,24)(H,22,23)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,9,11,8,10,12,13,14,18,19,20,23,21,24,22,25/E:(1,2,3)(22,23)/F:15,16,17,1,2,3,4,5,6,7,9,11,8,10,12,13,14,18,19,20,23,24,21,22,25/E:(1,2,3)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;s7d8;s5;s8d11;s8;;;;;s15s16s17;s9s10;s11s14;d13;d14;s12;s13;s14s18;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s24;/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;3.3517,-4.7789,0;4.6177,-4.1486,0;2.7214,-3.513,0;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;2.8777,-4.6201,0;3.8258,-4.9378,0;3.1929,-5.253,0;4.4588,-4.6227,0;4.7766,-3.6745,0;5.0918,-4.3075,0;2.5625,-3.9871,0;2.8803,-3.0389,0;2.2473,-3.3541,0;2.4659,1.622,0;5.7752,-1.6362,0;6.0821,.6476,0;4.0803,2.9059,0;

Duplicates CHEMBL5193671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193671.sdf

Formula	C₁₈H₁₈N₂O₅
MW	342.35
InChIKey	DEEULXMDCSIYFS-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	4.1449
PSA	111.65
MR	95.0327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.69739
PM7_Total_Energy_ev	-4303.88607
PM7_Electronic_Energy_ev	-32005.99445
PM7_Dipole_Debye	1.66501
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	348.48
PM7_COSMO_Volue_cubic_ang	384.09
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	3.1247206609866702
OPENEYE_Name	3-(~{tert}-butoxycarbonylamino)-2-hydroxy-9~{H}-carbazole-1-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(c(c(c3[nH]2)C(=O)O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1cc2c(c(c1O)C(=O)O)[nH]c1c2cccc1
InChI	1/C18H18N2O5/c1-18(2,3)25-17(24)20-12-8-10-9-6-4-5-7-11(9)19-14(10)13(15(12)21)16(22)23/h4-8,19,21H,1-3H3,(H,20,24)(H,22,23)/f/h20,22H
InChI_3D	1S/C18H18N2O5/c1-18(2,3)25-17(24)20-12-8-10-9-6-4-5-7-11(9)19-14(10)13(15(12)21)16(22)23/h4-8,19,21H,1-3H3,(H,20,24)(H,22,23)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,9,11,8,10,12,13,14,18,19,20,23,21,24,22,25/E:(1,2,3)(22,23)/F:15,16,17,1,2,3,4,5,6,7,9,11,8,10,12,13,14,18,19,20,23,24,21,22,25/E:(1,2,3)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;s7d8;s5;s8d11;s8;;;;;s15s16s17;s9s10;s11s14;d13;d14;s12;s13;s14s18;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s24;/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;3.3517,-4.7789,0;4.6177,-4.1486,0;2.7214,-3.513,0;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;2.8777,-4.6201,0;3.8258,-4.9378,0;3.1929,-5.253,0;4.4588,-4.6227,0;4.7766,-3.6745,0;5.0918,-4.3075,0;2.5625,-3.9871,0;2.8803,-3.0389,0;2.2473,-3.3541,0;2.4659,1.622,0;5.7752,-1.6362,0;6.0821,.6476,0;4.0803,2.9059,0;
Duplicates	CHEMBL5193671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193671.sdf