CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187022 (2528901)

Formula C₂₀H₁₆N₆O₂

MW 372.39

InChIKey XQDLLZJPLZASLJ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.73038

PSA 143.84

MR 105.54

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.6965

PM7_Total_Energy_ev -4379.11211

PM7_Electronic_Energy_ev -35750.24019

PM7_Dipole_Debye 8.50938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -1.936

PM7_COSMO_Area_square_ang 363.48

PM7_COSMO_Volue_cubic_ang 420.42

PM7_Electron_Affinity_ev 1.936

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 4.227005688282139

OPENEYE_Name 2-amino-6-cyano-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide

SMILES C(#N)c1ccc2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4C)O)C)N)C(=O)N

Canonical_SMILES N#Cc1ccc2c(c1)nc1c(n2)n(c(c1C(=O)N)N)c1c(C)ccc(c1C)O

InChI 1/C20H16N6O2/c1-9-3-6-14(27)10(2)17(9)26-18(22)15(19(23)28)16-20(26)25-12-5-4-11(8-21)7-13(12)24-16/h3-7,27H,22H2,1-2H3,(H2,23,28)/f/h23H2

InChI_3D 1S/C20H16N6O2/c1-9-3-6-14(27)10(2)17(9)26-18(22)15(19(23)28)16-20(26)25-12-5-4-11(8-21)7-13(12)24-16/h3-7,27H,22H2,1-2H3,(H2,23,28)

AuxInfo 1/1/N:19,20,3,2,4,5,6,1,9,10,7,11,12,15,8,13,14,17,18,16,21,25,26,22,23,24,28,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1s2d6;;s3;;s4;s6d11;s8;d9s10;s5d10;s13;d8;s8;s9;s10;t1;s12d13;s11d16;s14s16s17;s17;s18;d18;s15;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s25;s25;s26;s26;s28;/rC:-.8653,-1.5069,0;;4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;.8679,-1.5035,0;0,-1.0057,0;4.4307,-1.3199,0;4.3048,2.7193,0;5.9557,2.185,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;4.9727,1.975,0;6.2709,3.1395,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7394,-2.2711,0;3.3269,2.5103,0;6.6234,1.4407,0;-1.7306,-2.0082,0;2.6037,-1.5046,0;2.6012,.5067,0;4.4313,.3108,0;6.0234,-.505,0;5.7175,-2.4793,0;4.07,-3.014,0;7.2488,3.3485,0;-.4337,.2487,0;4.2745,4.0424,0;.8679,1.0078,0;5.7456,4.3579,0;.8677,-2.0035,0;3.2224,2.9993,0;3.4314,2.0214,0;2.838,2.4058,0;6.9956,1.7745,0;6.2512,1.1068,0;6.9573,1.0685,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;

Duplicates CHEMBL5187022

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187022.sdf

Formula	C₂₀H₁₆N₆O₂
MW	372.39
InChIKey	XQDLLZJPLZASLJ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.73038
PSA	143.84
MR	105.54
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.6965
PM7_Total_Energy_ev	-4379.11211
PM7_Electronic_Energy_ev	-35750.24019
PM7_Dipole_Debye	8.50938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-1.936
PM7_COSMO_Area_square_ang	363.48
PM7_COSMO_Volue_cubic_ang	420.42
PM7_Electron_Affinity_ev	1.936
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	4.227005688282139
OPENEYE_Name	2-amino-6-cyano-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
SMILES	C(#N)c1ccc2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4C)O)C)N)C(=O)N
Canonical_SMILES	N#Cc1ccc2c(c1)nc1c(n2)n(c(c1C(=O)N)N)c1c(C)ccc(c1C)O
InChI	1/C20H16N6O2/c1-9-3-6-14(27)10(2)17(9)26-18(22)15(19(23)28)16-20(26)25-12-5-4-11(8-21)7-13(12)24-16/h3-7,27H,22H2,1-2H3,(H2,23,28)/f/h23H2
InChI_3D	1S/C20H16N6O2/c1-9-3-6-14(27)10(2)17(9)26-18(22)15(19(23)28)16-20(26)25-12-5-4-11(8-21)7-13(12)24-16/h3-7,27H,22H2,1-2H3,(H2,23,28)
AuxInfo	1/1/N:19,20,3,2,4,5,6,1,9,10,7,11,12,15,8,13,14,17,18,16,21,25,26,22,23,24,28,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1s2d6;;s3;;s4;s6d11;s8;d9s10;s5d10;s13;d8;s8;s9;s10;t1;s12d13;s11d16;s14s16s17;s17;s18;d18;s15;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s25;s25;s26;s26;s28;/rC:-.8653,-1.5069,0;;4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;.8679,-1.5035,0;0,-1.0057,0;4.4307,-1.3199,0;4.3048,2.7193,0;5.9557,2.185,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;4.9727,1.975,0;6.2709,3.1395,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7394,-2.2711,0;3.3269,2.5103,0;6.6234,1.4407,0;-1.7306,-2.0082,0;2.6037,-1.5046,0;2.6012,.5067,0;4.4313,.3108,0;6.0234,-.505,0;5.7175,-2.4793,0;4.07,-3.014,0;7.2488,3.3485,0;-.4337,.2487,0;4.2745,4.0424,0;.8679,1.0078,0;5.7456,4.3579,0;.8677,-2.0035,0;3.2224,2.9993,0;3.4314,2.0214,0;2.838,2.4058,0;6.9956,1.7745,0;6.2512,1.1068,0;6.9573,1.0685,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;
Duplicates	CHEMBL5187022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187022.sdf