CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199564 (2542542)

Formula C₁₈H₁₃N₇O

MW 343.35

InChIKey PWZHVRVGKBHCEF-YKAMAPEWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.4126

PSA 128.5

MR 98.522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.15756

PM7_Total_Energy_ev -3982.79289

PM7_Electronic_Energy_ev -31366.75652

PM7_Dipole_Debye 4.58254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 328.16

PM7_COSMO_Volue_cubic_ang 372.82

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 3.6849143492769745

OPENEYE_Name 2-amino-1-(1~{H}-indazol-4-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

SMILES c1ccc2c(c1)nc3c(c(n(c3n2)c4cccc5c4cn[nH]5)N)C(=O)N

Canonical_SMILES NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cccc2c1cn[nH]2

InChI 1/C18H13N7O/c19-16-14(17(20)26)15-18(23-12-5-2-1-4-11(12)22-15)25(16)13-7-3-6-10-9(13)8-21-24-10/h1-8H,19H2,(H2,20,26)(H,21,24)/f/h24H,20H2

InChI_3D 1S/C18H13N7O/c19-16-14(17(20)26)15-18(23-12-5-2-1-4-11(12)22-15)25(16)13-7-3-6-10-9(13)8-21-24-10/h1-8H,19H2,(H2,20,26)(H,21,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,11,12,15,10,13,17,18,16,24,25,19,20,21,22,23,26/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s8;;d4;d5s11;s10;s6d9;d7s9;s13;d10;s10;d8;s11d13;s12d16;s14s19;s15s16s17;s17;s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s24;s24;s25;s25;/rC:;0,-1.0057,0;6.0298,-3.4327,0;.8679,.5078,0;.8679,-1.5035,0;5.3614,-4.1841,0;5.7188,-2.4761,0;3.0604,-3.0119,0;4.0675,-3.0117,0;4.4313,.3108,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.3789,-3.9695,0;4.7394,-2.2711,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;2.7494,-3.9698,0;2.6012,.5067,0;2.6037,-1.5046,0;3.5642,-4.5614,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;-.4337,.2487,0;-.4327,-1.2563,0;6.5192,-3.5351,0;.8679,1.0078,0;.8677,-2.0035,0;5.516,-4.6596,0;6.0528,-2.104,0;2.7664,-2.6074,0;3.5643,-5.0614,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;

Duplicates CHEMBL5199564

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.sdf

Formula	C₁₈H₁₃N₇O
MW	343.35
InChIKey	PWZHVRVGKBHCEF-YKAMAPEWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.4126
PSA	128.5
MR	98.522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.15756
PM7_Total_Energy_ev	-3982.79289
PM7_Electronic_Energy_ev	-31366.75652
PM7_Dipole_Debye	4.58254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	328.16
PM7_COSMO_Volue_cubic_ang	372.82
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	3.6849143492769745
OPENEYE_Name	2-amino-1-(1~{H}-indazol-4-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1ccc2c(c1)nc3c(c(n(c3n2)c4cccc5c4cn[nH]5)N)C(=O)N
Canonical_SMILES	NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cccc2c1cn[nH]2
InChI	1/C18H13N7O/c19-16-14(17(20)26)15-18(23-12-5-2-1-4-11(12)22-15)25(16)13-7-3-6-10-9(13)8-21-24-10/h1-8H,19H2,(H2,20,26)(H,21,24)/f/h24H,20H2
InChI_3D	1S/C18H13N7O/c19-16-14(17(20)26)15-18(23-12-5-2-1-4-11(12)22-15)25(16)13-7-3-6-10-9(13)8-21-24-10/h1-8H,19H2,(H2,20,26)(H,21,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,11,12,15,10,13,17,18,16,24,25,19,20,21,22,23,26/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s8;;d4;d5s11;s10;s6d9;d7s9;s13;d10;s10;d8;s11d13;s12d16;s14s19;s15s16s17;s17;s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s24;s24;s25;s25;/rC:;0,-1.0057,0;6.0298,-3.4327,0;.8679,.5078,0;.8679,-1.5035,0;5.3614,-4.1841,0;5.7188,-2.4761,0;3.0604,-3.0119,0;4.0675,-3.0117,0;4.4313,.3108,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.3789,-3.9695,0;4.7394,-2.2711,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;2.7494,-3.9698,0;2.6012,.5067,0;2.6037,-1.5046,0;3.5642,-4.5614,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;-.4337,.2487,0;-.4327,-1.2563,0;6.5192,-3.5351,0;.8679,1.0078,0;.8677,-2.0035,0;5.516,-4.6596,0;6.0528,-2.104,0;2.7664,-2.6074,0;3.5643,-5.0614,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;
Duplicates	CHEMBL5199564
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.sdf