CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102621 (2764)

Formula C₃₄H₃₃N₇O₆S

MW 667.74

InChIKey FROHEVJYJIHNRH-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.48

logP 6.7117

PSA 179.03

MR 183.438

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.8879

PM7_Total_Energy_ev -7871.3157

PM7_Electronic_Energy_ev -82539.05163

PM7_Dipole_Debye 1.01769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 606.9

PM7_COSMO_Volue_cubic_ang 775.53

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.303

PM7_Electronigativity_ev 5.303

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.502093275217933

OPENEYE_Name 2-hydroxy-5-[(~{Z})-[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]-phenyl-sulfamoyl]phenyl]azo]benzoic acid

SMILES c1ccc(cc1)N(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)S(=O)(=O)c5ccc(cc5)N=Nc6ccc(c(c6)C(=O)O)O

Canonical_SMILES O=C(N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)CN(S(=O)(=O)c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)c1ccccc1

InChI 1/C34H33N7O6S/c1-23-36-30-20-35-16-13-31(30)40(23)21-24-14-17-39(18-15-24)33(43)22-41(27-5-3-2-4-6-27)48(46,47)28-10-7-25(8-11-28)37-38-26-9-12-32(42)29(19-26)34(44)45/h2-13,16,19-20,24,42H,14-15,17-18,21-22H2,1H3,(H,44,45)/f/h44H

InChI_3D 1S/C34H33N7O6S/c1-23-36-30-20-35-16-13-31(30)40(23)21-24-14-17-39(18-15-24)33(43)22-41(27-5-3-2-4-6-27)48(46,47)28-10-7-25(8-11-28)37-38-26-9-12-32(42)29(19-26)34(44)45/h2-13,16,19-20,24,42H,14-15,17-18,21-22H2,1H3,(H,44,45)/b38-37-

AuxInfo 1/1/N:32,1,2,3,7,8,5,6,4,10,11,9,12,27,28,14,29,30,13,15,34,33,24,31,18,19,21,23,16,17,20,22,26,25,35,36,37,38,40,39,41,46,43,42,47,44,45,48/E:(3,4)(5,6)(7,8)(10,11)(14,15)(17,18)(44,45)(46,47)/F:32,1,2,3,7,8,5,6,4,10,11,9,12,27,28,14,29,30,13,15,34,33,24,31,18,19,21,23,16,17,20,22,26,25,35,36,37,38,40,39,41,46,43,47,42,44,45,48/E:(3,4)(5,6)(7,8)(10,11)(14,15)(17,18)(46,47)/CRV:48.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;d12;;s13;s15;s5d6;s4d13;s12d17;d7s8;s9d16;s10d11;;s16;;;;s27;s28;s27s28;s24;s26;s31;s14d15;s17d24;s18;s19w37;s20s24s34;s26s29s30;s21s33;d25;d26;;;s22;s25;s23s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s34;s34;s46;s47;/rC:7.9967,-.1713,0;7.1119,.2948,0;8.8458,.357,0;12.8815,8.7751,0;11.2997,4.7158,0;10.3789,6.1863,0;7.0759,1.2994,0;8.8098,1.3616,0;13.7335,9.3086,0;10.4477,4.1823,0;9.527,5.6528,0;.868,.5079,0;13.8023,7.3046,0;;.868,-1.5037,0;14.6542,7.8381,0;1.736,-1.0071,0;11.261,5.7151,0;12.9202,7.7759,0;1.736,0,0;7.9246,1.8379,0;14.6242,8.8428,0;9.557,4.6481,0;3.2858,-.5036,0;15.5362,7.3669,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;6.9785,4.0554,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;12.1085,6.2458,0;12.0727,7.2452,0;2.6938,.311,0;5.2476,3.9933,0;7.8619,3.5867,0;15.5691,6.3674,0;6.0593,5.5234,0;9.2402,3.2699,0;8.1788,4.965,0;15.4717,9.3735,0;16.3854,7.8951,0;8.7095,4.1174,0;8.0146,-.6709,0;6.6885,.0289,0;9.2871,.122,0;12.4395,9.0088,0;11.7417,4.4821,0;10.3617,6.686,0;6.6335,1.5324,0;9.2343,1.6257,0;13.7141,9.8082,0;10.4671,3.6827,0;9.086,5.8885,0;.868,1.0079,0;13.8195,6.8049,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;7.2129,4.4971,0;6.7442,3.6137,0;3.4784,1.1075,0;2.5273,1.4166,0;15.4538,9.8732,0;16.8264,7.6594,0;

Duplicates CHEMBL102621

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102621.sdf

Formula	C₃₄H₃₃N₇O₆S
MW	667.74
InChIKey	FROHEVJYJIHNRH-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.48
logP	6.7117
PSA	179.03
MR	183.438
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.8879
PM7_Total_Energy_ev	-7871.3157
PM7_Electronic_Energy_ev	-82539.05163
PM7_Dipole_Debye	1.01769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	606.9
PM7_COSMO_Volue_cubic_ang	775.53
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.303
PM7_Electronigativity_ev	5.303
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.502093275217933
OPENEYE_Name	2-hydroxy-5-[(~{Z})-[4-[[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]-phenyl-sulfamoyl]phenyl]azo]benzoic acid
SMILES	c1ccc(cc1)N(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)S(=O)(=O)c5ccc(cc5)N=Nc6ccc(c(c6)C(=O)O)O
Canonical_SMILES	O=C(N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)CN(S(=O)(=O)c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)c1ccccc1
InChI	1/C34H33N7O6S/c1-23-36-30-20-35-16-13-31(30)40(23)21-24-14-17-39(18-15-24)33(43)22-41(27-5-3-2-4-6-27)48(46,47)28-10-7-25(8-11-28)37-38-26-9-12-32(42)29(19-26)34(44)45/h2-13,16,19-20,24,42H,14-15,17-18,21-22H2,1H3,(H,44,45)/f/h44H
InChI_3D	1S/C34H33N7O6S/c1-23-36-30-20-35-16-13-31(30)40(23)21-24-14-17-39(18-15-24)33(43)22-41(27-5-3-2-4-6-27)48(46,47)28-10-7-25(8-11-28)37-38-26-9-12-32(42)29(19-26)34(44)45/h2-13,16,19-20,24,42H,14-15,17-18,21-22H2,1H3,(H,44,45)/b38-37-
AuxInfo	1/1/N:32,1,2,3,7,8,5,6,4,10,11,9,12,27,28,14,29,30,13,15,34,33,24,31,18,19,21,23,16,17,20,22,26,25,35,36,37,38,40,39,41,46,43,42,47,44,45,48/E:(3,4)(5,6)(7,8)(10,11)(14,15)(17,18)(44,45)(46,47)/F:32,1,2,3,7,8,5,6,4,10,11,9,12,27,28,14,29,30,13,15,34,33,24,31,18,19,21,23,16,17,20,22,26,25,35,36,37,38,40,39,41,46,43,47,42,44,45,48/E:(3,4)(5,6)(7,8)(10,11)(14,15)(17,18)(46,47)/CRV:48.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;d12;;s13;s15;s5d6;s4d13;s12d17;d7s8;s9d16;s10d11;;s16;;;;s27;s28;s27s28;s24;s26;s31;s14d15;s17d24;s18;s19w37;s20s24s34;s26s29s30;s21s33;d25;d26;;;s22;s25;s23s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s34;s34;s46;s47;/rC:7.9967,-.1713,0;7.1119,.2948,0;8.8458,.357,0;12.8815,8.7751,0;11.2997,4.7158,0;10.3789,6.1863,0;7.0759,1.2994,0;8.8098,1.3616,0;13.7335,9.3086,0;10.4477,4.1823,0;9.527,5.6528,0;.868,.5079,0;13.8023,7.3046,0;;.868,-1.5037,0;14.6542,7.8381,0;1.736,-1.0071,0;11.261,5.7151,0;12.9202,7.7759,0;1.736,0,0;7.9246,1.8379,0;14.6242,8.8428,0;9.557,4.6481,0;3.2858,-.5036,0;15.5362,7.3669,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;6.9785,4.0554,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;12.1085,6.2458,0;12.0727,7.2452,0;2.6938,.311,0;5.2476,3.9933,0;7.8619,3.5867,0;15.5691,6.3674,0;6.0593,5.5234,0;9.2402,3.2699,0;8.1788,4.965,0;15.4717,9.3735,0;16.3854,7.8951,0;8.7095,4.1174,0;8.0146,-.6709,0;6.6885,.0289,0;9.2871,.122,0;12.4395,9.0088,0;11.7417,4.4821,0;10.3617,6.686,0;6.6335,1.5324,0;9.2343,1.6257,0;13.7141,9.8082,0;10.4671,3.6827,0;9.086,5.8885,0;.868,1.0079,0;13.8195,6.8049,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;7.2129,4.4971,0;6.7442,3.6137,0;3.4784,1.1075,0;2.5273,1.4166,0;15.4538,9.8732,0;16.8264,7.6594,0;
Duplicates	CHEMBL102621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102621.sdf