CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187841_p0 (2529776)

Formula C₁₆H₁₈N₄O

MW 282.34

InChIKey UUSWOLSKFXJEMS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.276

PSA 83.8

MR 83.7243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.16119

PM7_Total_Energy_ev -3247.99555

PM7_Electronic_Energy_ev -22818.1228

PM7_Dipole_Debye 5.16244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 321.52

PM7_COSMO_Volue_cubic_ang 342.13

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 3.0219864243416907

OPENEYE_Name ~{N}-(4-aminobutyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc2c(c1)c3cc(ncc3[nH]2)C(=O)NCCCCN

Canonical_SMILES NCCCCNC(=O)c1ncc2c(c1)c1ccccc1[nH]2

InChI 1/C16H18N4O/c17-7-3-4-8-18-16(21)14-9-12-11-5-1-2-6-13(11)20-15(12)10-19-14/h1-2,5-6,9-10,20H,3-4,7-8,17H2,(H,18,21)/f/h18H

InChI_3D 1S/C16H18N4O/c17-7-3-4-8-18-16(21)14-9-12-11-5-1-2-6-13(11)20-15(12)10-19-14/h1-2,5-6,9-10,20H,3-4,7-8,17H2,(H,18,21)

AuxInfo 1/1/N:1,2,13,14,3,4,15,16,5,6,7,8,9,11,10,12,19,20,17,18,21/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s13;s14;s6d11;s9s10;s15;s12s16;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;4.9782,-.7423,0;7.9625,-2.7656,0;7.2938,-2.022,0;8.6312,-3.5091,0;6.6251,-1.2785,0;4.6201,.9615,0;2.1552,2.0893,0;9.2998,-4.2527,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.1029,2.1801,0;8.3343,-2.4312,0;7.5907,-3.0999,0;6.922,-2.3564,0;7.6656,-1.6877,0;9.0029,-3.1748,0;8.2594,-3.8435,0;6.2534,-1.6128,0;6.9969,-.9441,0;2.1548,2.5893,0;9.789,-4.149,0;9.145,-4.7281,0;6.1112,-.0595,0;

Duplicates CHEMBL5187841_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187841_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187841_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187841_p0.sdf

Formula	C₁₆H₁₈N₄O
MW	282.34
InChIKey	UUSWOLSKFXJEMS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.276
PSA	83.8
MR	83.7243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.16119
PM7_Total_Energy_ev	-3247.99555
PM7_Electronic_Energy_ev	-22818.1228
PM7_Dipole_Debye	5.16244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	321.52
PM7_COSMO_Volue_cubic_ang	342.13
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	3.0219864243416907
OPENEYE_Name	~{N}-(4-aminobutyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(ncc3[nH]2)C(=O)NCCCCN
Canonical_SMILES	NCCCCNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
InChI	1/C16H18N4O/c17-7-3-4-8-18-16(21)14-9-12-11-5-1-2-6-13(11)20-15(12)10-19-14/h1-2,5-6,9-10,20H,3-4,7-8,17H2,(H,18,21)/f/h18H
InChI_3D	1S/C16H18N4O/c17-7-3-4-8-18-16(21)14-9-12-11-5-1-2-6-13(11)20-15(12)10-19-14/h1-2,5-6,9-10,20H,3-4,7-8,17H2,(H,18,21)
AuxInfo	1/1/N:1,2,13,14,3,4,15,16,5,6,7,8,9,11,10,12,19,20,17,18,21/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s13;s14;s6d11;s9s10;s15;s12s16;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;4.9782,-.7423,0;7.9625,-2.7656,0;7.2938,-2.022,0;8.6312,-3.5091,0;6.6251,-1.2785,0;4.6201,.9615,0;2.1552,2.0893,0;9.2998,-4.2527,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.1029,2.1801,0;8.3343,-2.4312,0;7.5907,-3.0999,0;6.922,-2.3564,0;7.6656,-1.6877,0;9.0029,-3.1748,0;8.2594,-3.8435,0;6.2534,-1.6128,0;6.9969,-.9441,0;2.1548,2.5893,0;9.789,-4.149,0;9.145,-4.7281,0;6.1112,-.0595,0;
Duplicates	CHEMBL5187841_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187841_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187841_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187841_p0.sdf