CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185446_p0_t0 (2527234)

Formula C₂₀H₂₃N₇O₄

MW 425.45

InChIKey OLBXLYQXVNJKIQ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.49

logP 4.3971

PSA 152.4

MR 119.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.26432

PM7_Total_Energy_ev -5244.42548

PM7_Electronic_Energy_ev -42427.52736

PM7_Dipole_Debye 5.2272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.809

PM7_COSMO_Area_square_ang 448.78

PM7_COSMO_Volue_cubic_ang 497.38

PM7_Electron_Affinity_ev 1.809

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 4.050473492286115

OPENEYE_Name ~{N}3-[3-(dimethylamino)propyl]-6-nitro-~{N}2-[(4-nitrophenyl)methyl]quinoxaline-2,3-diamine

SMILES c1cc(ccc1CNc2c(nc3cc(ccc3n2)[N+](=O)[O-])NCCCN(C)C)[N+](=O)[O-]

Canonical_SMILES CN(CCCNc1nc2cc(ccc2nc1NCc1ccc(cc1)[N](=O)O)[N](=O)O)C

InChI 1/C20H23N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/f/h21-22H

InChI_3D 1S/C20H25N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)(H,28,29)(H,30,31)

AuxInfo 1/1/N:15,16,18,1,2,4,5,6,3,19,20,7,17,8,11,12,9,10,14,13,24,23,21,22,25,26,27,28,30,29,31/E:(1,2)(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:26.5,27.5/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNN+N+O-O-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;;s8;;s18;s18;s9d13;s10d14;s13s17;s14s19;s15s16s20;s11;s12;s26;s27;d26;d27;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:4.1206,3.3749,0;5.8556,3.3753,0;.8679,.5078,0;4.1204,4.3801,0;5.8554,4.3805,0;;.8679,-1.5035,0;4.9883,2.8776,0;1.7358,0,0;1.7371,-1.0057,0;4.9877,4.888,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;7.7065,-3.6021,0;6.2064,-4.4679,0;4.9885,1.8776,0;5.7067,-1.8698,0;5.2069,-1.0037,0;6.2066,-2.7359,0;2.6012,.5067,0;2.6038,-1.5046,0;4.9888,.8776,0;4.3408,-1.5036,0;6.7065,-3.602,0;4.9875,5.888,0;-.8653,-1.5069,0;4.1213,6.3878,0;-.8639,-2.5069,0;5.8533,6.3882,0;-1.732,-1.0082,0;3.6881,3.1241,0;6.2884,3.1248,0;.8679,1.0078,0;3.6865,4.6287,0;6.289,4.6294,0;-.4337,.2487,0;.8677,-2.0035,0;7.7066,-3.1021,0;7.7065,-4.1021,0;8.2065,-3.6021,0;6.6394,-4.718,0;5.7735,-4.2179,0;5.9564,-4.9009,0;5.4885,1.8777,0;4.4885,1.8775,0;6.1398,-1.6198,0;5.2737,-2.1197,0;5.6399,-.7538,0;4.9569,-.5707,0;6.6397,-2.4859,0;5.7736,-2.9858,0;5.4219,.6277,0;4.3407,-2.0036,0;

Duplicates CHEMBL5185446_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t0.sdf

Formula	C₂₀H₂₃N₇O₄
MW	425.45
InChIKey	OLBXLYQXVNJKIQ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.49
logP	4.3971
PSA	152.4
MR	119.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.26432
PM7_Total_Energy_ev	-5244.42548
PM7_Electronic_Energy_ev	-42427.52736
PM7_Dipole_Debye	5.2272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.809
PM7_COSMO_Area_square_ang	448.78
PM7_COSMO_Volue_cubic_ang	497.38
PM7_Electron_Affinity_ev	1.809
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	4.050473492286115
OPENEYE_Name	~{N}3-[3-(dimethylamino)propyl]-6-nitro-~{N}2-[(4-nitrophenyl)methyl]quinoxaline-2,3-diamine
SMILES	c1cc(ccc1CNc2c(nc3cc(ccc3n2)[N+](=O)[O-])NCCCN(C)C)[N+](=O)[O-]
Canonical_SMILES	CN(CCCNc1nc2cc(ccc2nc1NCc1ccc(cc1)[N](=O)O)[N](=O)O)C
InChI	1/C20H23N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/f/h21-22H
InChI_3D	1S/C20H25N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)(H,28,29)(H,30,31)
AuxInfo	1/1/N:15,16,18,1,2,4,5,6,3,19,20,7,17,8,11,12,9,10,14,13,24,23,21,22,25,26,27,28,30,29,31/E:(1,2)(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:26.5,27.5/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNN+N+O-O-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;;s8;;s18;s18;s9d13;s10d14;s13s17;s14s19;s15s16s20;s11;s12;s26;s27;d26;d27;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:4.1206,3.3749,0;5.8556,3.3753,0;.8679,.5078,0;4.1204,4.3801,0;5.8554,4.3805,0;;.8679,-1.5035,0;4.9883,2.8776,0;1.7358,0,0;1.7371,-1.0057,0;4.9877,4.888,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;7.7065,-3.6021,0;6.2064,-4.4679,0;4.9885,1.8776,0;5.7067,-1.8698,0;5.2069,-1.0037,0;6.2066,-2.7359,0;2.6012,.5067,0;2.6038,-1.5046,0;4.9888,.8776,0;4.3408,-1.5036,0;6.7065,-3.602,0;4.9875,5.888,0;-.8653,-1.5069,0;4.1213,6.3878,0;-.8639,-2.5069,0;5.8533,6.3882,0;-1.732,-1.0082,0;3.6881,3.1241,0;6.2884,3.1248,0;.8679,1.0078,0;3.6865,4.6287,0;6.289,4.6294,0;-.4337,.2487,0;.8677,-2.0035,0;7.7066,-3.1021,0;7.7065,-4.1021,0;8.2065,-3.6021,0;6.6394,-4.718,0;5.7735,-4.2179,0;5.9564,-4.9009,0;5.4885,1.8777,0;4.4885,1.8775,0;6.1398,-1.6198,0;5.2737,-2.1197,0;5.6399,-.7538,0;4.9569,-.5707,0;6.6397,-2.4859,0;5.7736,-2.9858,0;5.4219,.6277,0;4.3407,-2.0036,0;
Duplicates	CHEMBL5185446_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t0.sdf