CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185288 (2527059)

Formula C₁₇H₁₈N₄O

MW 294.36

InChIKey KQQOBFQDOYBUQK-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.8118

PSA 87.82

MR 87.2889

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.53254

PM7_Total_Energy_ev -3370.81373

PM7_Electronic_Energy_ev -25701.66717

PM7_Dipole_Debye 4.34721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 306.99

PM7_COSMO_Volue_cubic_ang 349.02

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.2375440180586907

OPENEYE_Name 2-(4-amino-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)ethanol

SMILES c1cc2c(cc1CCO)c-3c([nH]2)CCCc4c3nc(nc4)N

Canonical_SMILES OCCc1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2

InChI 1/C17H18N4O/c18-17-19-9-11-2-1-3-14-15(16(11)21-17)12-8-10(6-7-22)4-5-13(12)20-14/h4-5,8-9,20,22H,1-3,6-7H2,(H2,18,19,21)/f/h18H2

InChI_3D 1S/C17H18N4O/c18-17-19-9-11-2-1-3-14-15(16(11)21-17)12-8-10(6-7-22)4-5-13(12)20-14/h4-5,8-9,20,22H,1-3,6-7H2,(H2,18,19,21)

AuxInfo 1/1/N:15,13,14,1,2,16,17,3,4,8,7,5,9,11,6,10,12,21,18,20,19,22/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4;s1d3;s2d5;s6s7;d6;;s7;s11;s13s14;s8;s16;s4d12;d10s12;s9s11;s12;s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s21;s22;/rC:;-.5,.866,0;1.5,.866,0;3.6589,3.9881,0;1,1.7321,0;1.309,2.6831,0;2.666,3.8687,0;1,0,0;0,1.7321,0;2.273,2.9491,0;.5,3.2709,0;3.8656,2.2684,0;2.1921,4.7493,0;.4551,4.2699,0;1.2082,4.9278,0;1.5,-.866,0;2,-1.7321,0;4.2587,3.1879,0;2.8728,2.149,0;-.309,2.6831,0;4.4655,1.4683,0;2.5,-2.5981,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.8554,4.4478,0;2.1697,5.2488,0;2.6741,4.8823,0;-.0268,4.1369,0;.2182,4.7102,0;.8037,5.2217,0;1.4047,5.3876,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;-.7845,2.8376,0;4.9619,1.528,0;4.269,1.0085,0;3,-2.5981,0;

Duplicates CHEMBL5185288

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185288.sdf

Formula	C₁₇H₁₈N₄O
MW	294.36
InChIKey	KQQOBFQDOYBUQK-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.8118
PSA	87.82
MR	87.2889
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.53254
PM7_Total_Energy_ev	-3370.81373
PM7_Electronic_Energy_ev	-25701.66717
PM7_Dipole_Debye	4.34721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	306.99
PM7_COSMO_Volue_cubic_ang	349.02
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.2375440180586907
OPENEYE_Name	2-(4-amino-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)ethanol
SMILES	c1cc2c(cc1CCO)c-3c([nH]2)CCCc4c3nc(nc4)N
Canonical_SMILES	OCCc1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2
InChI	1/C17H18N4O/c18-17-19-9-11-2-1-3-14-15(16(11)21-17)12-8-10(6-7-22)4-5-13(12)20-14/h4-5,8-9,20,22H,1-3,6-7H2,(H2,18,19,21)/f/h18H2
InChI_3D	1S/C17H18N4O/c18-17-19-9-11-2-1-3-14-15(16(11)21-17)12-8-10(6-7-22)4-5-13(12)20-14/h4-5,8-9,20,22H,1-3,6-7H2,(H2,18,19,21)
AuxInfo	1/1/N:15,13,14,1,2,16,17,3,4,8,7,5,9,11,6,10,12,21,18,20,19,22/F:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4;s1d3;s2d5;s6s7;d6;;s7;s11;s13s14;s8;s16;s4d12;d10s12;s9s11;s12;s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s21;s22;/rC:;-.5,.866,0;1.5,.866,0;3.6589,3.9881,0;1,1.7321,0;1.309,2.6831,0;2.666,3.8687,0;1,0,0;0,1.7321,0;2.273,2.9491,0;.5,3.2709,0;3.8656,2.2684,0;2.1921,4.7493,0;.4551,4.2699,0;1.2082,4.9278,0;1.5,-.866,0;2,-1.7321,0;4.2587,3.1879,0;2.8728,2.149,0;-.309,2.6831,0;4.4655,1.4683,0;2.5,-2.5981,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.8554,4.4478,0;2.1697,5.2488,0;2.6741,4.8823,0;-.0268,4.1369,0;.2182,4.7102,0;.8037,5.2217,0;1.4047,5.3876,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;-.7845,2.8376,0;4.9619,1.528,0;4.269,1.0085,0;3,-2.5981,0;
Duplicates	CHEMBL5185288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185288.sdf