CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186714_p7 (2528587)

Formula C₃₂H₃₆N₇O₄

MW 582.68

InChIKey RYFBDPCQCPPYCV-BONCSACLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.91

logP 4.1786

PSA 131.24

MR 166.143

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.54411

PM7_Total_Energy_ev -6890.37827

PM7_Electronic_Energy_ev -70251.94449

PM7_Dipole_Debye 30.37085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.743

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 605.98

PM7_COSMO_Volue_cubic_ang 715.84

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 10.743

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -7.199

PM7_Electronigativity_ev 7.199

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 7.31173829006772

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

SMILES c1cc(cc(c1)Cn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CC[NH2+]C(C)C)C(=O)NO

Canonical_SMILES ONC(=O)c1cccc(c1)Cn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C

InChI 1/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)/p+1/fC32H36N7O4/h33,37H/q+1

InChI_3D 1S/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)/p+1

AuxInfo 1/1/N:25,26,27,28,1,3,2,5,4,30,31,6,8,9,7,10,11,12,29,13,32,16,15,14,19,20,21,22,17,18,23,24,38,33,34,35,37,36,39,40,41,42,43/E:(1,2)(3,4)(13,14)(27,28)(42,43)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;;;;s11d13;s2d6;d3s6;s4;s7s17;s5d7;d8s9;s8d10;d9s10;d12s14;s15;;;;;s16;;s30;s25s26;s12d17;d11;d18s23;s13s29s34;s24;s30s32;s19s20s31;d24;s37;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s41;s38;/rC:6.0617,-6.2711,0;7.0565,-6.3729,0;5.653,-5.3527,0;.8679,.5078,0;;7.2381,-4.6473,0;.8679,-1.5035,0;-2.3775,-3.3854,0;-.6424,-3.3855,0;-1.5099,-4.888,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;7.6468,-5.5657,0;6.2392,-4.5362,0;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;3.4748,-1.0035,0;8.6412,-5.6719,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;5.8326,-3.6226,0;-3.2478,-.8853,0;-2.381,-1.3841,0;-4.9812,.1122,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;9.2303,-4.8639,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;9.0464,-6.5861,0;10.2246,-4.97,0;-3.2472,-4.8841,0;.2295,-4.8906,0;5.7683,-6.676,0;7.2598,-6.8298,0;5.1556,-5.3018,0;.8679,1.0078,0;-.4337,.2487,0;7.5333,-4.2438,0;.8677,-2.0035,0;-2.8105,-3.1353,0;-.2101,-3.1342,0;-1.5114,-5.388,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-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;-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;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.9984,-.4519,0;-3.4972,-1.3187,0;-2.1316,-.9507,0;-2.6304,-1.8175,0;-5.4146,.3616,0;9.0277,-4.4068,0;-3.8651,.0468,0;10.5192,-4.566,0;-4.3639,-.8199,0;

Duplicates CHEMBL5186714_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p7.sdf

Formula	C₃₂H₃₆N₇O₄
MW	582.68
InChIKey	RYFBDPCQCPPYCV-BONCSACLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.91
logP	4.1786
PSA	131.24
MR	166.143
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.54411
PM7_Total_Energy_ev	-6890.37827
PM7_Electronic_Energy_ev	-70251.94449
PM7_Dipole_Debye	30.37085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.743
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	605.98
PM7_COSMO_Volue_cubic_ang	715.84
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	10.743
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-7.199
PM7_Electronigativity_ev	7.199
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	7.31173829006772
OPENEYE_Name	2-(~{N}-[3-[1-[[3-(hydroxycarbamoyl)phenyl]methyl]pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxy-anilino)ethyl-isopropyl-ammonium
SMILES	c1cc(cc(c1)Cn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CC[NH2+]C(C)C)C(=O)NO
Canonical_SMILES	ONC(=O)c1cccc(c1)Cn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C
InChI	1/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)/p+1/fC32H36N7O4/h33,37H/q+1
InChI_3D	1S/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)/p+1
AuxInfo	1/1/N:25,26,27,28,1,3,2,5,4,30,31,6,8,9,7,10,11,12,29,13,32,16,15,14,19,20,21,22,17,18,23,24,38,33,34,35,37,36,39,40,41,42,43/E:(1,2)(3,4)(13,14)(27,28)(42,43)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;;;;s11d13;s2d6;d3s6;s4;s7s17;s5d7;d8s9;s8d10;d9s10;d12s14;s15;;;;;s16;;s30;s25s26;s12d17;d11;d18s23;s13s29s34;s24;s30s32;s19s20s31;d24;s37;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s41;s38;/rC:6.0617,-6.2711,0;7.0565,-6.3729,0;5.653,-5.3527,0;.8679,.5078,0;;7.2381,-4.6473,0;.8679,-1.5035,0;-2.3775,-3.3854,0;-.6424,-3.3855,0;-1.5099,-4.888,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;7.6468,-5.5657,0;6.2392,-4.5362,0;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;3.4748,-1.0035,0;8.6412,-5.6719,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;5.8326,-3.6226,0;-3.2478,-.8853,0;-2.381,-1.3841,0;-4.9812,.1122,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;9.2303,-4.8639,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;9.0464,-6.5861,0;10.2246,-4.97,0;-3.2472,-4.8841,0;.2295,-4.8906,0;5.7683,-6.676,0;7.2598,-6.8298,0;5.1556,-5.3018,0;.8679,1.0078,0;-.4337,.2487,0;7.5333,-4.2438,0;.8677,-2.0035,0;-2.8105,-3.1353,0;-.2101,-3.1342,0;-1.5114,-5.388,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-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;-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;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.9984,-.4519,0;-3.4972,-1.3187,0;-2.1316,-.9507,0;-2.6304,-1.8175,0;-5.4146,.3616,0;9.0277,-4.4068,0;-3.8651,.0468,0;10.5192,-4.566,0;-4.3639,-.8199,0;
Duplicates	CHEMBL5186714_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p7.sdf