CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194971 (2537635)

Formula C₁₆H₁₆N₂O₂

MW 268.31

InChIKey RFXPDFBHSXTAKS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 3.7569

PSA 65.98

MR 79.946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.06248

PM7_Total_Energy_ev -3144.23292

PM7_Electronic_Energy_ev -21573.55713

PM7_Dipole_Debye 5.10624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 302.44

PM7_COSMO_Volue_cubic_ang 321.1

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 2.975365167127419

OPENEYE_Name 1-butyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCCC)C(=O)O

Canonical_SMILES CCCCc1nc(cc2c1[nH]c1c2cccc1)C(=O)O

InChI 1/C16H16N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8-9,18H,2-3,7H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H16N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8-9,18H,2-3,7H2,1H3,(H,19,20)

AuxInfo 1/1/N:13,15,16,1,2,3,14,4,5,6,7,8,11,10,9,12,17,18,19,20/E:(19,20)/F:13,15,16,1,2,3,14,4,5,6,7,8,11,10,9,12,17,18,20,19/rA:36nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s10;;s11;s13;s14s15;d10s11;s8s9;d12;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;5.1822,5.5096,0;4.2571,2.6558,0;4.8738,4.5583,0;4.5654,3.607,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.7065,5.6638,0;5.6578,5.3554,0;5.3364,5.9852,0;3.7814,2.8099,0;4.7327,2.5016,0;5.3494,4.4041,0;4.3982,4.7125,0;4.0898,3.7612,0;5.0411,3.4529,0;2.1548,2.5893,0;6.2908,-.9067,0;

Duplicates CHEMBL5194971

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194971.sdf

Formula	C₁₆H₁₆N₂O₂
MW	268.31
InChIKey	RFXPDFBHSXTAKS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	3.7569
PSA	65.98
MR	79.946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.06248
PM7_Total_Energy_ev	-3144.23292
PM7_Electronic_Energy_ev	-21573.55713
PM7_Dipole_Debye	5.10624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	302.44
PM7_COSMO_Volue_cubic_ang	321.1
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	2.975365167127419
OPENEYE_Name	1-butyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCCC)C(=O)O
Canonical_SMILES	CCCCc1nc(cc2c1[nH]c1c2cccc1)C(=O)O
InChI	1/C16H16N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8-9,18H,2-3,7H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H16N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8-9,18H,2-3,7H2,1H3,(H,19,20)
AuxInfo	1/1/N:13,15,16,1,2,3,14,4,5,6,7,8,11,10,9,12,17,18,19,20/E:(19,20)/F:13,15,16,1,2,3,14,4,5,6,7,8,11,10,9,12,17,18,20,19/rA:36nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s10;;s11;s13;s14s15;d10s11;s8s9;d12;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;5.1822,5.5096,0;4.2571,2.6558,0;4.8738,4.5583,0;4.5654,3.607,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.7065,5.6638,0;5.6578,5.3554,0;5.3364,5.9852,0;3.7814,2.8099,0;4.7327,2.5016,0;5.3494,4.4041,0;4.3982,4.7125,0;4.0898,3.7612,0;5.0411,3.4529,0;2.1548,2.5893,0;6.2908,-.9067,0;
Duplicates	CHEMBL5194971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194971.sdf