CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198510_p7 (2541430)

Formula C₃₆H₄₄N₇O₅

MW 654.79

InChIKey XQENQGTVHFJEKT-YIPDQALQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.08

logP 5.3796

PSA 140.47

MR 186.897

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.8787

PM7_Total_Energy_ev -7786.01054

PM7_Electronic_Energy_ev -88732.64062

PM7_Dipole_Debye 15.07209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.542

PM7_LUMO_Energy_ev -3.399

PM7_COSMO_Area_square_ang 633.07

PM7_COSMO_Volue_cubic_ang 813.19

PM7_Electron_Affinity_ev 3.399

PM7_Ionization_Energy_ev 10.542

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -6.9705

PM7_Electronigativity_ev 6.9705

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 6.802165791684167

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

SMILES c1cc(ccc1C(=O)NO)OCCCCCn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CC[NH2+]C(C)C

Canonical_SMILES ONC(=O)c1ccc(cc1)OCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C

InChI 1/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)/p+1/fC36H44N7O5/h37,41H/q+1

InChI_3D 1S/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)/p+1

AuxInfo 1/1/N:25,26,27,28,29,30,31,1,2,4,5,6,3,33,32,34,35,8,9,7,10,11,12,13,36,15,14,18,19,20,21,22,16,17,23,24,42,37,38,39,41,40,43,44,45,46,47,48/E:(1,2)(3,4)(8,9)(11,12)(18,19)(31,32)(46,47)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;;;s11d13;s1d2;s3;s7s16;s4d7;d8s9;s5d6;s8d10;d9s10;d12s14;s15;;;;;;s29;s29;s30;;s33;s31;s25s26;s12d16;d11;d17s23;s13s32s38;s24;s33s36;s18s19s34;d24;s41;s21s27;s22s28;s20s35;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;s32;s33;s33;s34;s34;s35;s35;s36;s41;s42;s45;s42;/rC:5.6862,-9.7133,0;7.0896,-10.7334,0;.8679,.5078,0;;6.2772,-8.9002,0;7.6806,-9.9203,0;.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;6.0954,-10.6258,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.5129,-2.8829,0;7.2774,-8.9996,0;-2.3804,-4.3854,0;-.6365,-4.3906,0;3.4748,-1.0035,0;5.5074,-11.4347,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;6.6457,-5.4498,0;6.2392,-4.5362,0;7.0523,-6.3634,0;5.8326,-3.6226,0;-3.2478,-.8853,0;-2.381,-1.3841,0;7.4588,-7.2771,0;-4.9812,.1122,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;5.914,-12.3483,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;4.5129,-11.33,0;5.326,-13.1572,0;-3.2472,-4.8841,0;.2295,-4.8906,0;7.8654,-8.1907,0;5.1888,-9.6617,0;7.2922,-11.1905,0;.8679,1.0078,0;-.4337,.2487,0;6.0726,-8.444,0;8.1777,-9.9742,0;.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;7.1025,-5.2465,0;6.1889,-5.6531,0;5.7824,-4.7395,0;6.696,-4.3329,0;7.5091,-6.1602,0;6.5954,-6.5667,0;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;7.9156,-7.0738,0;7.002,-7.4803,0;-5.4146,.3616,0;6.4112,-12.4007,0;-3.8651,.0468,0;5.5293,-13.614,0;-4.3639,-.8199,0;

Duplicates CHEMBL5198510_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p7.sdf

Formula	C₃₆H₄₄N₇O₅
MW	654.79
InChIKey	XQENQGTVHFJEKT-YIPDQALQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.08
logP	5.3796
PSA	140.47
MR	186.897
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.8787
PM7_Total_Energy_ev	-7786.01054
PM7_Electronic_Energy_ev	-88732.64062
PM7_Dipole_Debye	15.07209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.542
PM7_LUMO_Energy_ev	-3.399
PM7_COSMO_Area_square_ang	633.07
PM7_COSMO_Volue_cubic_ang	813.19
PM7_Electron_Affinity_ev	3.399
PM7_Ionization_Energy_ev	10.542
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-6.9705
PM7_Electronigativity_ev	6.9705
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	6.802165791684167
OPENEYE_Name	2-(~{N}-[3-[1-[5-[4-(hydroxycarbamoyl)phenoxy]pentyl]pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxy-anilino)ethyl-isopropyl-ammonium
SMILES	c1cc(ccc1C(=O)NO)OCCCCCn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CC[NH2+]C(C)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)OCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC[NH2+]C(C)C
InChI	1/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)/p+1/fC36H44N7O5/h37,41H/q+1
InChI_3D	1S/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)/p+1
AuxInfo	1/1/N:25,26,27,28,29,30,31,1,2,4,5,6,3,33,32,34,35,8,9,7,10,11,12,13,36,15,14,18,19,20,21,22,16,17,23,24,42,37,38,39,41,40,43,44,45,46,47,48/E:(1,2)(3,4)(8,9)(11,12)(18,19)(31,32)(46,47)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;;;s11d13;s1d2;s3;s7s16;s4d7;d8s9;s5d6;s8d10;d9s10;d12s14;s15;;;;;;s29;s29;s30;;s33;s31;s25s26;s12d16;d11;d17s23;s13s32s38;s24;s33s36;s18s19s34;d24;s41;s21s27;s22s28;s20s35;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;s32;s33;s33;s34;s34;s35;s35;s36;s41;s42;s45;s42;/rC:5.6862,-9.7133,0;7.0896,-10.7334,0;.8679,.5078,0;;6.2772,-8.9002,0;7.6806,-9.9203,0;.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;6.0954,-10.6258,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-1.5129,-2.8829,0;7.2774,-8.9996,0;-2.3804,-4.3854,0;-.6365,-4.3906,0;3.4748,-1.0035,0;5.5074,-11.4347,0;-5.48,-.7545,0;-4.4825,.979,0;-4.1125,-4.3828,0;1.0956,-4.3907,0;6.6457,-5.4498,0;6.2392,-4.5362,0;7.0523,-6.3634,0;5.8326,-3.6226,0;-3.2478,-.8853,0;-2.381,-1.3841,0;7.4588,-7.2771,0;-4.9812,.1122,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;5.914,-12.3483,0;-4.1145,-.3865,0;-1.5143,-1.8829,0;4.5129,-11.33,0;5.326,-13.1572,0;-3.2472,-4.8841,0;.2295,-4.8906,0;7.8654,-8.1907,0;5.1888,-9.6617,0;7.2922,-11.1905,0;.8679,1.0078,0;-.4337,.2487,0;6.0726,-8.444,0;8.1777,-9.9742,0;.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;7.1025,-5.2465,0;6.1889,-5.6531,0;5.7824,-4.7395,0;6.696,-4.3329,0;7.5091,-6.1602,0;6.5954,-6.5667,0;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;7.9156,-7.0738,0;7.002,-7.4803,0;-5.4146,.3616,0;6.4112,-12.4007,0;-3.8651,.0468,0;5.5293,-13.614,0;-4.3639,-.8199,0;
Duplicates	CHEMBL5198510_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p7.sdf