CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193896 (2536449)

Formula C₁₈H₁₅N₅O₂

MW 333.35

InChIKey XFFSYXUNFMLWAI-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.5503

PSA 120.05

MR 95.8593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.22652

PM7_Total_Energy_ev -3934.06747

PM7_Electronic_Energy_ev -30552.76842

PM7_Dipole_Debye 4.97422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 326.67

PM7_COSMO_Volue_cubic_ang 372.21

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 3.6165183537263625

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

SMILES c1ccc2c(c1)nc3c(c(n(c3n2)c4cccc(c4C)O)N)C(=O)N

Canonical_SMILES Oc1cccc(c1C)n1c(N)c(c2c1nc1ccccc1n2)C(=O)N

InChI 1/C18H15N5O2/c1-9-12(7-4-8-13(9)24)23-16(19)14(17(20)25)15-18(23)22-11-6-3-2-5-10(11)21-15/h2-8,24H,19H2,1H3,(H2,20,25)/f/h20H2

InChI_3D 1S/C18H15N5O2/c1-9-12(7-4-8-13(9)24)23-16(19)14(17(20)25)15-18(23)22-11-6-3-2-5-10(11)21-15/h2-8,24H,19H2,1H3,(H2,20,25)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,9,10,11,13,14,8,12,16,17,15,22,23,19,20,21,25,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s8;s6d9;d7s9;s12;d8;s8;s9;s10d12;s11d15;s13s15s16;s16;s17;d17;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;6.03,-3.4306,0;.8679,.5078,0;.8679,-1.5035,0;5.7172,-2.4807,0;5.3583,-4.1783,0;4.4313,.3108,0;4.0676,-3.0188,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.7394,-2.2711,0;4.3736,-3.9762,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;3.0898,-2.8091,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;3.7053,-4.7201,0;-.4337,.2487,0;-.4327,-1.2563,0;6.5194,-3.5333,0;.8679,1.0078,0;.8677,-2.0035,0;6.0513,-2.1088,0;5.5147,-4.6532,0;2.985,-3.298,0;3.1947,-2.3202,0;2.601,-2.7042,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;3.8604,-5.1955,0;

Duplicates CHEMBL5193896

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193896.sdf

Formula	C₁₈H₁₅N₅O₂
MW	333.35
InChIKey	XFFSYXUNFMLWAI-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.5503
PSA	120.05
MR	95.8593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.22652
PM7_Total_Energy_ev	-3934.06747
PM7_Electronic_Energy_ev	-30552.76842
PM7_Dipole_Debye	4.97422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	326.67
PM7_COSMO_Volue_cubic_ang	372.21
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	3.6165183537263625
OPENEYE_Name	2-amino-1-(3-hydroxy-2-methyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1ccc2c(c1)nc3c(c(n(c3n2)c4cccc(c4C)O)N)C(=O)N
Canonical_SMILES	Oc1cccc(c1C)n1c(N)c(c2c1nc1ccccc1n2)C(=O)N
InChI	1/C18H15N5O2/c1-9-12(7-4-8-13(9)24)23-16(19)14(17(20)25)15-18(23)22-11-6-3-2-5-10(11)21-15/h2-8,24H,19H2,1H3,(H2,20,25)/f/h20H2
InChI_3D	1S/C18H15N5O2/c1-9-12(7-4-8-13(9)24)23-16(19)14(17(20)25)15-18(23)22-11-6-3-2-5-10(11)21-15/h2-8,24H,19H2,1H3,(H2,20,25)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,9,10,11,13,14,8,12,16,17,15,22,23,19,20,21,25,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s8;s6d9;d7s9;s12;d8;s8;s9;s10d12;s11d15;s13s15s16;s16;s17;d17;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;6.03,-3.4306,0;.8679,.5078,0;.8679,-1.5035,0;5.7172,-2.4807,0;5.3583,-4.1783,0;4.4313,.3108,0;4.0676,-3.0188,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.7394,-2.2711,0;4.3736,-3.9762,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;3.0898,-2.8091,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;3.7053,-4.7201,0;-.4337,.2487,0;-.4327,-1.2563,0;6.5194,-3.5333,0;.8679,1.0078,0;.8677,-2.0035,0;6.0513,-2.1088,0;5.5147,-4.6532,0;2.985,-3.298,0;3.1947,-2.3202,0;2.601,-2.7042,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;3.8604,-5.1955,0;
Duplicates	CHEMBL5193896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193896.sdf