CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196095 (2538854)

Formula C₂₃H₂₁N₇O₂

MW 427.46

InChIKey HFIDPMHNFZTOHO-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.2592

PSA 137.87

MR 123.308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.00579

PM7_Total_Energy_ev -5000.79108

PM7_Electronic_Energy_ev -45543.10483

PM7_Dipole_Debye 8.20127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.663

PM7_COSMO_Area_square_ang 401.73

PM7_COSMO_Volue_cubic_ang 488.76

PM7_Electron_Affinity_ev 1.663

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 3.8228379027699266

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

SMILES c1cc(c2c(c1)nc3c(n2)c(c(n3c4c(ccc(c4C)O)C)N)C(=O)N)c5ccnn5C

Canonical_SMILES Oc1ccc(c(c1C)n1c(N)c(c2c1nc1cccc(c1n2)c1ccnn1C)C(=O)N)C

InChI 1/C23H21N7O2/c1-11-7-8-16(31)12(2)20(11)30-21(24)17(22(25)32)19-23(30)27-14-6-4-5-13(18(14)28-19)15-9-10-26-29(15)3/h4-10,31H,24H2,1-3H3,(H2,25,32)/f/h25H2

InChI_3D 1S/C23H21N7O2/c1-11-7-8-16(31)12(2)20(11)30-21(24)17(22(25)32)19-23(30)27-14-6-4-5-13(18(14)28-19)15-9-10-26-29(15)3/h4-10,31H,24H2,1-3H3,(H2,25,32)

AuxInfo 1/1/N:21,22,23,1,2,4,3,5,6,7,10,11,8,12,17,16,9,13,14,15,19,20,18,29,30,24,26,25,28,27,32,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s6;s2;;s3;;d4;d8s12;s9;d10s11;s5d11;d6s8;s14;d9;s9;s10;s11;;d7;s13d14;s12d18;s15s18s19;s17s23s24;s19;s20;d20;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s29;s30;s30;s32;/rC:;0,-1.0057,0;4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;1.6783,-3.0915,0;1.3677,-4.0419,0;.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;.8676,-2.5035,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7394,-2.2711,0;3.3269,2.5103,0;6.6234,1.4407,0;-.8945,-2.7815,0;.3673,-4.0462,0;2.6037,-1.5046,0;2.6012,.5067,0;4.4313,.3108,0;.0564,-3.091,0;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;2.1539,-2.9371,0;1.6621,-4.446,0;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;-1.0493,-3.2569,0;-.7398,-2.306,0;-1.37,-2.6267,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;

Duplicates CHEMBL5196095

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196095.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196095.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196095.sdf

Formula	C₂₃H₂₁N₇O₂
MW	427.46
InChIKey	HFIDPMHNFZTOHO-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.2592
PSA	137.87
MR	123.308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.00579
PM7_Total_Energy_ev	-5000.79108
PM7_Electronic_Energy_ev	-45543.10483
PM7_Dipole_Debye	8.20127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.663
PM7_COSMO_Area_square_ang	401.73
PM7_COSMO_Volue_cubic_ang	488.76
PM7_Electron_Affinity_ev	1.663
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	3.8228379027699266
OPENEYE_Name	2-amino-1-(3-hydroxy-2,6-dimethyl-phenyl)-5-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
SMILES	c1cc(c2c(c1)nc3c(n2)c(c(n3c4c(ccc(c4C)O)C)N)C(=O)N)c5ccnn5C
Canonical_SMILES	Oc1ccc(c(c1C)n1c(N)c(c2c1nc1cccc(c1n2)c1ccnn1C)C(=O)N)C
InChI	1/C23H21N7O2/c1-11-7-8-16(31)12(2)20(11)30-21(24)17(22(25)32)19-23(30)27-14-6-4-5-13(18(14)28-19)15-9-10-26-29(15)3/h4-10,31H,24H2,1-3H3,(H2,25,32)/f/h25H2
InChI_3D	1S/C23H21N7O2/c1-11-7-8-16(31)12(2)20(11)30-21(24)17(22(25)32)19-23(30)27-14-6-4-5-13(18(14)28-19)15-9-10-26-29(15)3/h4-10,31H,24H2,1-3H3,(H2,25,32)
AuxInfo	1/1/N:21,22,23,1,2,4,3,5,6,7,10,11,8,12,17,16,9,13,14,15,19,20,18,29,30,24,26,25,28,27,32,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s6;s2;;s3;;d4;d8s12;s9;d10s11;s5d11;d6s8;s14;d9;s9;s10;s11;;d7;s13d14;s12d18;s15s18s19;s17s23s24;s19;s20;d20;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s29;s30;s30;s32;/rC:;0,-1.0057,0;4.6101,3.6716,0;.8679,.5078,0;5.5931,3.8817,0;1.6783,-3.0915,0;1.3677,-4.0419,0;.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;.8676,-2.5035,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7394,-2.2711,0;3.3269,2.5103,0;6.6234,1.4407,0;-.8945,-2.7815,0;.3673,-4.0462,0;2.6037,-1.5046,0;2.6012,.5067,0;4.4313,.3108,0;.0564,-3.091,0;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;2.1539,-2.9371,0;1.6621,-4.446,0;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;-1.0493,-3.2569,0;-.7398,-2.306,0;-1.37,-2.6267,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;
Duplicates	CHEMBL5196095
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196095.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196095.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196095.sdf