CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186204 (2528033)

Formula C₁₇H₁₇N₃O₃

MW 311.34

InChIKey GQDZVCUDUCHIRA-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.7083

PSA 84.08

MR 87.2679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.67785

PM7_Total_Energy_ev -3762.14132

PM7_Electronic_Energy_ev -27221.97501

PM7_Dipole_Debye 5.23918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 330.46

PM7_COSMO_Volue_cubic_ang 368.93

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.97587469377756

OPENEYE_Name ethyl 2-[(2-methyl-9~{H}-pyrido[2,3-b]indole-3-carbonyl)amino]acetate

SMILES c1ccc2c(c1)c3cc(c(nc3[nH]2)C)C(=O)NCC(=O)OCC

Canonical_SMILES CCOC(=O)CNC(=O)c1cc2c(nc1C)[nH]c1c2cccc1

InChI 1/C17H17N3O3/c1-3-23-15(21)9-18-17(22)12-8-13-11-6-4-5-7-14(11)20-16(13)19-10(12)2/h4-8H,3,9H2,1-2H3,(H,18,22)(H,19,20)/f/h18,20H

InChI_3D 1S/C17H17N3O3/c1-3-23-15(21)9-18-17(22)12-8-13-11-6-4-5-7-14(11)20-16(13)19-10(12)2/h4-8H,3,9H2,1-2H3,(H,18,22)(H,19,20)

AuxInfo 1/1/N:15,14,17,1,2,3,4,5,16,10,6,8,7,9,13,11,12,20,18,19,22,21,23/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;;s10;;s13;s15;s10d11;s9s11;s12s16;d12;d13;s13s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-3.0528,-3.052,0;-5.9203,.2397,0;-.7953,-4.4318,0;-4.0297,-2.8385,0;-1.7723,-4.2183,0;-4.2648,.7681,0;-2.4768,1.1478,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.3794,-2.3127,0;-2.7492,-4.0048,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-.9021,-4.9203,0;-.6886,-3.9433,0;-.3069,-4.5386,0;-3.923,-2.35,0;-4.1365,-3.327,0;-1.6655,-3.7298,0;-1.879,-4.7068,0;-2.4775,1.6478,0;-5.3434,-2.9947,0;

Duplicates CHEMBL5186204

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186204.sdf

Formula	C₁₇H₁₇N₃O₃
MW	311.34
InChIKey	GQDZVCUDUCHIRA-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.7083
PSA	84.08
MR	87.2679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.67785
PM7_Total_Energy_ev	-3762.14132
PM7_Electronic_Energy_ev	-27221.97501
PM7_Dipole_Debye	5.23918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	330.46
PM7_COSMO_Volue_cubic_ang	368.93
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.97587469377756
OPENEYE_Name	ethyl 2-[(2-methyl-9~{H}-pyrido[2,3-b]indole-3-carbonyl)amino]acetate
SMILES	c1ccc2c(c1)c3cc(c(nc3[nH]2)C)C(=O)NCC(=O)OCC
Canonical_SMILES	CCOC(=O)CNC(=O)c1cc2c(nc1C)[nH]c1c2cccc1
InChI	1/C17H17N3O3/c1-3-23-15(21)9-18-17(22)12-8-13-11-6-4-5-7-14(11)20-16(13)19-10(12)2/h4-8H,3,9H2,1-2H3,(H,18,22)(H,19,20)/f/h18,20H
InChI_3D	1S/C17H17N3O3/c1-3-23-15(21)9-18-17(22)12-8-13-11-6-4-5-7-14(11)20-16(13)19-10(12)2/h4-8H,3,9H2,1-2H3,(H,18,22)(H,19,20)
AuxInfo	1/1/N:15,14,17,1,2,3,4,5,16,10,6,8,7,9,13,11,12,20,18,19,22,21,23/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;;s10;;s13;s15;s10d11;s9s11;s12s16;d12;d13;s13s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-3.0528,-3.052,0;-5.9203,.2397,0;-.7953,-4.4318,0;-4.0297,-2.8385,0;-1.7723,-4.2183,0;-4.2648,.7681,0;-2.4768,1.1478,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.3794,-2.3127,0;-2.7492,-4.0048,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-.9021,-4.9203,0;-.6886,-3.9433,0;-.3069,-4.5386,0;-3.923,-2.35,0;-4.1365,-3.327,0;-1.6655,-3.7298,0;-1.879,-4.7068,0;-2.4775,1.6478,0;-5.3434,-2.9947,0;
Duplicates	CHEMBL5186204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186204.sdf