CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196931_t0 (2539778)

Formula C₂₂H₁₉N₅O₂

MW 385.42

InChIKey OPZYDBUZFINYIS-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 4

Unbranched_Chain 1

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 2.89

logP 6.2026

PSA 99.5

MR 115.799

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.1648

PM7_Total_Energy_ev -4476.10227

PM7_Electronic_Energy_ev -35982.07118

PM7_Dipole_Debye 6.24439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -2.038

PM7_COSMO_Area_square_ang 408.46

PM7_COSMO_Volue_cubic_ang 454

PM7_Electron_Affinity_ev 2.038

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 6.58

PM7_Global_Hardness_ev 3.29

PM7_Global_Softness_ev 0.303951367781155

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -0.8225

PM7_Electrophilicity_ev 4.314222492401216

OPENEYE_Name ~{N}2,~{N}3-bis(m-tolyl)-6-nitro-quinoxaline-2,3-diamine

SMILES c1cc(cc(c1)Nc2c(nc3cc(ccc3n2)[N+](=O)[O-])Nc4cccc(c4)C)C

Canonical_SMILES Cc1cccc(c1)Nc1nc2cc(ccc2nc1Nc1cccc(c1)C)[N](=O)O

InChI 1/C22H19N5O2/c1-14-5-3-7-16(11-14)23-21-22(24-17-8-4-6-15(2)12-17)26-20-13-18(27(28)29)9-10-19(20)25-21/h3-13H,1-2H3,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H20N5O2/c1-14-5-3-7-16(11-14)23-21-22(24-17-8-4-6-15(2)12-17)26-20-13-18(27(28)29)9-10-19(20)25-21/h3-13H,1-2H3,(H,23,25)(H,24,26)(H,28,29)

AuxInfo 1/1/N:21,22,1,2,3,4,6,7,8,5,9,10,11,12,13,16,17,18,14,15,19,20,25,26,23,24,27,28,29/E:(28,29)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s3d9;s4d10;s5;s11d14;d6s9;d7s10;s8d11;;s19;s12;s13;s14d19;s15d20;s16s19;s17s20;s18;s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s25;s26;/rC:4.1206,3.3903,0;3.473,-4.0164,0;4.988,3.888,0;4.3404,-4.514,0;.8679,.5078,0;4.1209,2.3851,0;3.4731,-3.0112,0;;5.8559,2.3855,0;5.2081,-3.0114,0;.8679,-1.5035,0;5.8556,3.3907,0;5.208,-4.0166,0;1.7358,0,0;1.7371,-1.0057,0;4.9885,1.8776,0;4.3406,-2.5036,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;6.7208,3.8922,0;6.0732,-4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;4.9888,.8776,0;4.3408,-1.5036,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;3.6879,3.6408,0;3.0403,-4.267,0;4.9879,4.388,0;4.3404,-5.014,0;.8679,1.0078,0;3.6872,2.1362,0;3.0394,-2.7624,0;-.4337,.2487,0;6.2897,2.1369,0;5.6419,-2.7627,0;.8677,-2.0035,0;6.47,4.3248,0;6.9715,3.4596,0;7.1534,4.143,0;6.3239,-4.0853,0;6.5058,-4.7686,0;5.8225,-4.9506,0;5.4219,.6277,0;4.7738,-1.2537,0;

Duplicates CHEMBL5196931_t0;CHEMBL5196931_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196931_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196931_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196931_t0.sdf

Formula	C₂₂H₁₉N₅O₂
MW	385.42
InChIKey	OPZYDBUZFINYIS-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	4
Unbranched_Chain	1
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	2.89
logP	6.2026
PSA	99.5
MR	115.799
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.1648
PM7_Total_Energy_ev	-4476.10227
PM7_Electronic_Energy_ev	-35982.07118
PM7_Dipole_Debye	6.24439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-2.038
PM7_COSMO_Area_square_ang	408.46
PM7_COSMO_Volue_cubic_ang	454
PM7_Electron_Affinity_ev	2.038
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	6.58
PM7_Global_Hardness_ev	3.29
PM7_Global_Softness_ev	0.303951367781155
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-0.8225
PM7_Electrophilicity_ev	4.314222492401216
OPENEYE_Name	~{N}2,~{N}3-bis(m-tolyl)-6-nitro-quinoxaline-2,3-diamine
SMILES	c1cc(cc(c1)Nc2c(nc3cc(ccc3n2)[N+](=O)[O-])Nc4cccc(c4)C)C
Canonical_SMILES	Cc1cccc(c1)Nc1nc2cc(ccc2nc1Nc1cccc(c1)C)[N](=O)O
InChI	1/C22H19N5O2/c1-14-5-3-7-16(11-14)23-21-22(24-17-8-4-6-15(2)12-17)26-20-13-18(27(28)29)9-10-19(20)25-21/h3-13H,1-2H3,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H20N5O2/c1-14-5-3-7-16(11-14)23-21-22(24-17-8-4-6-15(2)12-17)26-20-13-18(27(28)29)9-10-19(20)25-21/h3-13H,1-2H3,(H,23,25)(H,24,26)(H,28,29)
AuxInfo	1/1/N:21,22,1,2,3,4,6,7,8,5,9,10,11,12,13,16,17,18,14,15,19,20,25,26,23,24,27,28,29/E:(28,29)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s3d9;s4d10;s5;s11d14;d6s9;d7s10;s8d11;;s19;s12;s13;s14d19;s15d20;s16s19;s17s20;s18;s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s25;s26;/rC:4.1206,3.3903,0;3.473,-4.0164,0;4.988,3.888,0;4.3404,-4.514,0;.8679,.5078,0;4.1209,2.3851,0;3.4731,-3.0112,0;;5.8559,2.3855,0;5.2081,-3.0114,0;.8679,-1.5035,0;5.8556,3.3907,0;5.208,-4.0166,0;1.7358,0,0;1.7371,-1.0057,0;4.9885,1.8776,0;4.3406,-2.5036,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;6.7208,3.8922,0;6.0732,-4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;4.9888,.8776,0;4.3408,-1.5036,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;3.6879,3.6408,0;3.0403,-4.267,0;4.9879,4.388,0;4.3404,-5.014,0;.8679,1.0078,0;3.6872,2.1362,0;3.0394,-2.7624,0;-.4337,.2487,0;6.2897,2.1369,0;5.6419,-2.7627,0;.8677,-2.0035,0;6.47,4.3248,0;6.9715,3.4596,0;7.1534,4.143,0;6.3239,-4.0853,0;6.5058,-4.7686,0;5.8225,-4.9506,0;5.4219,.6277,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5196931_t0;CHEMBL5196931_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196931_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196931_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196931_t0.sdf