CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191101_t0 (2533385)

Formula C₂₂H₁₉N₅O₂

MW 385.42

InChIKey GMEPTCOHLYNIMB-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 5.3228

PSA 99.5

MR 114.365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.90397

PM7_Total_Energy_ev -4475.84939

PM7_Electronic_Energy_ev -35530.12244

PM7_Dipole_Debye 9.49145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 414.04

PM7_COSMO_Volue_cubic_ang 453.12

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 3.8071116453741403

OPENEYE_Name ~{N}2,~{N}3-dibenzyl-6-nitro-quinoxaline-2,3-diamine

SMILES c1ccc(cc1)CNc2c(nc3cc(ccc3n2)[N+](=O)[O-])NCc4ccccc4

Canonical_SMILES O[N](=O)c1ccc2c(c1)nc(c(n2)NCc1ccccc1)NCc1ccccc1

InChI 1/C22H19N5O2/c28-27(29)18-11-12-19-20(13-18)26-22(24-15-17-9-5-2-6-10-17)21(25-19)23-14-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H20N5O2/c28-27(29)18-11-12-19-20(13-18)26-22(24-15-17-9-5-2-6-10-17)21(25-19)23-14-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,23,25)(H,24,26)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,21,22,14,15,18,16,17,19,20,25,26,23,24,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11;s13d16;s12d13;;s19;s14;s15;s16d19;s17d20;s19s21;s20s22;s18;s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s25;s26;/rC:4.3383,4.5128,0;4.3403,-5.514,0;5.2059,4.0156,0;3.4709,4.0151,0;5.2079,-5.0166,0;3.4729,-5.0164,0;5.2062,3.0104,0;3.4712,3.0099,0;5.208,-4.0114,0;3.473,-4.0112,0;.8679,.5078,0;;.8679,-1.5035,0;4.3389,2.5024,0;4.3405,-3.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3391,1.5024,0;4.3406,-2.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;4.3382,5.0128,0;4.3402,-6.014,0;5.6385,4.2663,0;3.0382,4.2656,0;5.6405,-5.2673,0;3.0402,-5.267,0;5.64,2.7618,0;3.0375,2.7611,0;5.6417,-3.7627,0;3.0393,-3.7624,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.8391,1.5026,0;3.8391,1.5023,0;4.8406,-2.5037,0;3.8406,-2.5035,0;4.7725,.2525,0;4.7738,-1.2537,0;

Duplicates CHEMBL5191101_t0;CHEMBL5191101_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191101_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191101_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191101_t0.sdf

Formula	C₂₂H₁₉N₅O₂
MW	385.42
InChIKey	GMEPTCOHLYNIMB-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	5.3228
PSA	99.5
MR	114.365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.90397
PM7_Total_Energy_ev	-4475.84939
PM7_Electronic_Energy_ev	-35530.12244
PM7_Dipole_Debye	9.49145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	414.04
PM7_COSMO_Volue_cubic_ang	453.12
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	3.8071116453741403
OPENEYE_Name	~{N}2,~{N}3-dibenzyl-6-nitro-quinoxaline-2,3-diamine
SMILES	c1ccc(cc1)CNc2c(nc3cc(ccc3n2)[N+](=O)[O-])NCc4ccccc4
Canonical_SMILES	O[N](=O)c1ccc2c(c1)nc(c(n2)NCc1ccccc1)NCc1ccccc1
InChI	1/C22H19N5O2/c28-27(29)18-11-12-19-20(13-18)26-22(24-15-17-9-5-2-6-10-17)21(25-19)23-14-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H20N5O2/c28-27(29)18-11-12-19-20(13-18)26-22(24-15-17-9-5-2-6-10-17)21(25-19)23-14-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,23,25)(H,24,26)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,21,22,14,15,18,16,17,19,20,25,26,23,24,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11;s13d16;s12d13;;s19;s14;s15;s16d19;s17d20;s19s21;s20s22;s18;s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s25;s26;/rC:4.3383,4.5128,0;4.3403,-5.514,0;5.2059,4.0156,0;3.4709,4.0151,0;5.2079,-5.0166,0;3.4729,-5.0164,0;5.2062,3.0104,0;3.4712,3.0099,0;5.208,-4.0114,0;3.473,-4.0112,0;.8679,.5078,0;;.8679,-1.5035,0;4.3389,2.5024,0;4.3405,-3.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3391,1.5024,0;4.3406,-2.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;4.3382,5.0128,0;4.3402,-6.014,0;5.6385,4.2663,0;3.0382,4.2656,0;5.6405,-5.2673,0;3.0402,-5.267,0;5.64,2.7618,0;3.0375,2.7611,0;5.6417,-3.7627,0;3.0393,-3.7624,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.8391,1.5026,0;3.8391,1.5023,0;4.8406,-2.5037,0;3.8406,-2.5035,0;4.7725,.2525,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5191101_t0;CHEMBL5191101_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191101_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191101_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191101_t0.sdf