CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189383_p7 (2531451)

Formula C₂₅H₃₁N₆O₂

MW 447.56

InChIKey YYMGAHUGGLEVAR-VUZVSLRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.1574

PSA 81.91

MR 132.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.03221

PM7_Total_Energy_ev -5187.70971

PM7_Electronic_Energy_ev -47150.77583

PM7_Dipole_Debye 22.67124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.605

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 491.12

PM7_COSMO_Volue_cubic_ang 558.13

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 10.605

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -7.172

PM7_Electronigativity_ev 7.172

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 7.491637634721818

OPENEYE_Name 2-(3,5-dimethoxy-~{N}-[2-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl-isopropyl-ammonium

SMILES c1cc(cc2c1nc(cn2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CC[NH2+]C(C)C

Canonical_SMILES COc1cc(OC)cc(c1)N(c1ccc2c(c1)ncc(n2)c1cnn(c1)C)CC[NH2+]C(C)C

InChI 1/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)27-15-25(29-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/p+1/fC25H31N6O2/h26H/q+1

InChI_3D 1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)27-15-25(29-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/p+1

AuxInfo 1/1/N:18,19,20,21,22,2,1,23,24,4,5,3,6,7,8,9,25,10,13,14,15,16,11,12,17,30,26,27,28,29,31,32,33/E:(1,2)(4,5)(10,11)(21,22)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;;s23;s18s19;s8d12;d7;d11s17;s9s20s27;s23s25;s13s14s24;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;s30;/rC:.8679,.5078,0;;.8679,-1.5035,0;-2.3775,-3.3854,0;-.6424,-3.3855,0;-1.5099,-4.888,0;5.0944,1.872,0;3.4748,-1.0035,0;5.9044,.4717,0;4.9888,.8776,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.5129,-2.8829,0;-2.3804,-4.3854,0;-.6365,-4.3906,0;3.4735,.0022,0;-5.48,-.7545,0;-4.4825,.979,0;7.5697,1.1111,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;-3.2478,-.8853,0;-2.381,-1.3841,0;-4.9812,.1122,0;2.6038,-1.5046,0;6.0718,2.0849,0;2.6012,.5067,0;6.5752,1.2155,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;-3.2472,-4.8841,0;.2295,-4.8906,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.8105,-3.1353,0;-.2101,-3.1342,0;-1.5114,-5.388,0;4.7221,2.2058,0;3.9078,-1.2536,0;6.0085,-.0173,0;-5.0466,-1.0039,0;-5.9134,-.5051,0;-5.7294,-1.1879,0;-4.0491,.7296,0;-4.9158,1.2283,0;-4.2331,1.4123,0;7.6219,1.6084,0;7.5175,.6138,0;8.067,1.0589,0;-3.8618,-3.9502,0;-4.3631,-4.8155,0;-4.5451,-4.1322,0;.8456,-3.9576,0;1.3456,-4.8237,0;1.5286,-4.1407,0;-2.9984,-.4519,0;-3.4972,-1.3187,0;-2.1316,-.9507,0;-2.6304,-1.8175,0;-5.4146,.3616,0;-3.8651,.0468,0;-4.3639,-.8199,0;

Duplicates CHEMBL5189383_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189383_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189383_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189383_p7.sdf

Formula	C₂₅H₃₁N₆O₂
MW	447.56
InChIKey	YYMGAHUGGLEVAR-VUZVSLRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.1574
PSA	81.91
MR	132.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.03221
PM7_Total_Energy_ev	-5187.70971
PM7_Electronic_Energy_ev	-47150.77583
PM7_Dipole_Debye	22.67124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.605
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	491.12
PM7_COSMO_Volue_cubic_ang	558.13
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	10.605
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-7.172
PM7_Electronigativity_ev	7.172
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	7.491637634721818
OPENEYE_Name	2-(3,5-dimethoxy-~{N}-[2-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl-isopropyl-ammonium
SMILES	c1cc(cc2c1nc(cn2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CC[NH2+]C(C)C
Canonical_SMILES	COc1cc(OC)cc(c1)N(c1ccc2c(c1)ncc(n2)c1cnn(c1)C)CC[NH2+]C(C)C
InChI	1/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)27-15-25(29-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/p+1/fC25H31N6O2/h26H/q+1
InChI_3D	1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)27-15-25(29-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/p+1
AuxInfo	1/1/N:18,19,20,21,22,2,1,23,24,4,5,3,6,7,8,9,25,10,13,14,15,16,11,12,17,30,26,27,28,29,31,32,33/E:(1,2)(4,5)(10,11)(21,22)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;;s23;s18s19;s8d12;d7;d11s17;s9s20s27;s23s25;s13s14s24;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;s30;/rC:.8679,.5078,0;;.8679,-1.5035,0;-2.3775,-3.3854,0;-.6424,-3.3855,0;-1.5099,-4.888,0;5.0944,1.872,0;3.4748,-1.0035,0;5.9044,.4717,0;4.9888,.8776,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.5129,-2.8829,0;-2.3804,-4.3854,0;-.6365,-4.3906,0;3.4735,.0022,0;-5.48,-.7545,0;-4.4825,.979,0;7.5697,1.1111,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;-3.2478,-.8853,0;-2.381,-1.3841,0;-4.9812,.1122,0;2.6038,-1.5046,0;6.0718,2.0849,0;2.6012,.5067,0;6.5752,1.2155,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;-3.2472,-4.8841,0;.2295,-4.8906,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.8105,-3.1353,0;-.2101,-3.1342,0;-1.5114,-5.388,0;4.7221,2.2058,0;3.9078,-1.2536,0;6.0085,-.0173,0;-5.0466,-1.0039,0;-5.9134,-.5051,0;-5.7294,-1.1879,0;-4.0491,.7296,0;-4.9158,1.2283,0;-4.2331,1.4123,0;7.6219,1.6084,0;7.5175,.6138,0;8.067,1.0589,0;-3.8618,-3.9502,0;-4.3631,-4.8155,0;-4.5451,-4.1322,0;.8456,-3.9576,0;1.3456,-4.8237,0;1.5286,-4.1407,0;-2.9984,-.4519,0;-3.4972,-1.3187,0;-2.1316,-.9507,0;-2.6304,-1.8175,0;-5.4146,.3616,0;-3.8651,.0468,0;-4.3639,-.8199,0;
Duplicates	CHEMBL5189383_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189383_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189383_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189383_p7.sdf