CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199806 (2542802)

Formula C₂₀H₁₆N₆O₂

MW 372.39

InChIKey GPLSWHNAPCPOQD-TWSYTRIPNA-N

Entry_Date 2023-10-01

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 45.56262

PM7_Total_Energy_ev -4379.08603

PM7_Electronic_Energy_ev -36111.62717

PM7_Dipole_Debye 9.50493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -1.944

PM7_COSMO_Area_square_ang 360.6

PM7_COSMO_Volue_cubic_ang 421.49

PM7_Electron_Affinity_ev 1.944

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 4.230768404468634

OPENEYE_Name 2-amino-5-cyano-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide

SMILES C(#N)c1cccc2c1nc3c(c(n(c3n2)c4c(ccc(c4C)O)C)N)C(=O)N

Canonical_SMILES N#Cc1cccc2c1nc1c(C(=O)N)c(n(c1n2)c1c(C)ccc(c1C)O)N

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

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

AuxInfo 1/1/N:19,20,2,3,5,4,6,1,9,10,7,11,15,8,12,13,14,17,18,16,21,25,26,23,22,24,28,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s1s3;;s4;;d5;d7s11;s8;d9s10;s6d10;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:.8676,-2.5035,0;;0,-1.0057,0;4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;.8679,-1.5035,0;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;.8673,-3.5035,0;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;-.4327,-1.2563,0;4.2745,4.0424,0;.8679,1.0078,0;5.7456,4.3579,0;3.4314,2.0214,0;3.2224,2.9993,0;2.838,2.4058,0;6.2512,1.1068,0;6.9573,1.0685,0;6.9956,1.7745,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;

Duplicates CHEMBL5199806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199806.sdf

Formula	C₂₀H₁₆N₆O₂
MW	372.39
InChIKey	GPLSWHNAPCPOQD-TWSYTRIPNA-N
Entry_Date	2023-10-01
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	45.56262
PM7_Total_Energy_ev	-4379.08603
PM7_Electronic_Energy_ev	-36111.62717
PM7_Dipole_Debye	9.50493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-1.944
PM7_COSMO_Area_square_ang	360.6
PM7_COSMO_Volue_cubic_ang	421.49
PM7_Electron_Affinity_ev	1.944
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	4.230768404468634
OPENEYE_Name	2-amino-5-cyano-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
SMILES	C(#N)c1cccc2c1nc3c(c(n(c3n2)c4c(ccc(c4C)O)C)N)C(=O)N
Canonical_SMILES	N#Cc1cccc2c1nc1c(C(=O)N)c(n(c1n2)c1c(C)ccc(c1C)O)N
InChI	1/C20H16N6O2/c1-9-6-7-13(27)10(2)17(9)26-18(22)14(19(23)28)16-20(26)24-12-5-3-4-11(8-21)15(12)25-16/h3-7,27H,22H2,1-2H3,(H2,23,28)/f/h23H2
InChI_3D	1S/C20H16N6O2/c1-9-6-7-13(27)10(2)17(9)26-18(22)14(19(23)28)16-20(26)24-12-5-3-4-11(8-21)15(12)25-16/h3-7,27H,22H2,1-2H3,(H2,23,28)
AuxInfo	1/1/N:19,20,2,3,5,4,6,1,9,10,7,11,15,8,12,13,14,17,18,16,21,25,26,23,22,24,28,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s1s3;;s4;;d5;d7s11;s8;d9s10;s6d10;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:.8676,-2.5035,0;;0,-1.0057,0;4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;.8679,-1.5035,0;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;.8673,-3.5035,0;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;-.4327,-1.2563,0;4.2745,4.0424,0;.8679,1.0078,0;5.7456,4.3579,0;3.4314,2.0214,0;3.2224,2.9993,0;2.838,2.4058,0;6.2512,1.1068,0;6.9573,1.0685,0;6.9956,1.7745,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;
Duplicates	CHEMBL5199806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199806.sdf