CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101671_s0_p0 (1788)

Formula C₂₉H₃₃ClN₆O₆S₂

MW 661.19

InChIKey GVXHMMYLTXLYHC-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.03

logP 2.6512

PSA 169.08

MR 180.244

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.8428

PM7_Total_Energy_ev -7515.92423

PM7_Electronic_Energy_ev -83112.07454

PM7_Dipole_Debye 9.57511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 529.1

PM7_COSMO_Volue_cubic_ang 731.76

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 3.601301806451613

OPENEYE_Name (2~{S},4~{R})-4-[(6-chloro-2-naphthyl)sulfonyl]-1-[(5~{R})-5-methyl-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridine-2-carbonyl]-~{N}-(2-morpholino-2-oxo-ethyl)piperazine-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)NCC(=O)N4CCOCC4)C(=O)c5nc6c(s5)CN(CC6)C

Canonical_SMILES CN1CCc2c(C1)sc(n2)C(=O)N1CCN(C[C@H]1C(=O)NCC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl

InChI 1/C29H33ClN6O6S2/c1-33-7-6-23-25(18-33)43-28(32-23)29(39)36-9-8-35(17-24(36)27(38)31-16-26(37)34-10-12-42-13-11-34)44(40,41)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,31,38)/f/h31H

InChI_3D 1S/C29H33ClN6O6S2/c1-33-7-6-23-25(18-33)43-28(32-23)29(39)36-9-8-35(17-24(36)27(38)31-16-26(37)34-10-12-42-13-11-34)44(40,41)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,31,38)/t24-/m0/s1

AuxInfo 1/1/N:28,2,1,4,3,17,19,21,20,22,23,25,26,6,5,29,24,18,8,7,10,9,11,27,12,16,15,13,14,44,35,30,33,32,34,31,38,37,36,39,40,41,42,43/E:(10,11)(12,13)(40,41)/F:m/E:m/CRV:44.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;;s11;s12;s17;;s20;;;;s22;s23;s15s24;;s16;s11d13;s14s20s27;s16s22s23;s18s19s28;s21s24;s15s29;d14;d15;d16;;;s25s26;s12s13;s9s34d39d40;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s35;/rC:8.3029,5.7116,0;6.2879,7.4445,0;7.7963,4.843,0;6.7877,8.3163,0;6.2916,5.7086,0;8.2992,7.4449,0;6.7881,6.5786,0;7.7938,6.5788,0;6.7906,4.8415,0;7.7934,8.3165,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.4363,.779,0;9.4927,-.8858,0;.868,-.4978,0;.868,1.5138,0;;4.2883,2.2416,0;4.7908,3.1121,0;8.9016,-2.5123,0;10.6097,-2.2077,0;6.2932,2.2448,0;9.0781,-3.5019,0;10.7862,-3.1972,0;5.7907,1.3743,0;-.8675,1.5032,0;8.5523,-.5456,0;2.6938,-.3125,0;4.7857,1.3684,0;9.6683,-1.8702,0;0,1.0058,0;5.7907,3.1094,0;7.6119,-.2055,0;4.7859,-.3636,0;8.2011,1.4233,0;10.2574,-.2415,0;5.4246,4.4754,0;7.1568,3.4755,0;10.0213,-3.8494,0;2.6938,1.3169,0;6.2907,3.9754,0;8.2924,9.1831,0;8.8029,5.7123,0;5.7879,7.4437,0;8.0457,4.4096,0;6.537,8.7489,0;5.7916,5.7077,0;8.7992,7.4443,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9058,2.5637,0;3.904,1.9217,0;4.8785,3.6043,0;4.3211,3.2835,0;8.6516,-2.0793,0;8.432,-2.6838,0;11.1097,-2.2062,0;10.6946,-1.7149,0;6.6765,1.9237,0;6.6756,2.5669,0;8.5781,-3.5019,0;8.9904,-3.9941,0;11.0387,-3.6288,0;11.2553,-3.0244,0;5.7058,.8815,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;8.7224,-.0754,0;8.3822,-1.0158,0;7.2296,-.5276,0;

Duplicates CHEMBL101671_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101671_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101671_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101671_s0_p0.sdf

Formula	C₂₉H₃₃ClN₆O₆S₂
MW	661.19
InChIKey	GVXHMMYLTXLYHC-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.03
logP	2.6512
PSA	169.08
MR	180.244
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.8428
PM7_Total_Energy_ev	-7515.92423
PM7_Electronic_Energy_ev	-83112.07454
PM7_Dipole_Debye	9.57511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	529.1
PM7_COSMO_Volue_cubic_ang	731.76
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	3.601301806451613
OPENEYE_Name	(2~{S},4~{R})-4-[(6-chloro-2-naphthyl)sulfonyl]-1-[(5~{R})-5-methyl-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridine-2-carbonyl]-~{N}-(2-morpholino-2-oxo-ethyl)piperazine-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)NCC(=O)N4CCOCC4)C(=O)c5nc6c(s5)CN(CC6)C
Canonical_SMILES	CN1CCc2c(C1)sc(n2)C(=O)N1CCN(C[C@H]1C(=O)NCC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
InChI	1/C29H33ClN6O6S2/c1-33-7-6-23-25(18-33)43-28(32-23)29(39)36-9-8-35(17-24(36)27(38)31-16-26(37)34-10-12-42-13-11-34)44(40,41)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,31,38)/f/h31H
InChI_3D	1S/C29H33ClN6O6S2/c1-33-7-6-23-25(18-33)43-28(32-23)29(39)36-9-8-35(17-24(36)27(38)31-16-26(37)34-10-12-42-13-11-34)44(40,41)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,31,38)/t24-/m0/s1
AuxInfo	1/1/N:28,2,1,4,3,17,19,21,20,22,23,25,26,6,5,29,24,18,8,7,10,9,11,27,12,16,15,13,14,44,35,30,33,32,34,31,38,37,36,39,40,41,42,43/E:(10,11)(12,13)(40,41)/F:m/E:m/CRV:44.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;;s11;s12;s17;;s20;;;;s22;s23;s15s24;;s16;s11d13;s14s20s27;s16s22s23;s18s19s28;s21s24;s15s29;d14;d15;d16;;;s25s26;s12s13;s9s34d39d40;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s35;/rC:8.3029,5.7116,0;6.2879,7.4445,0;7.7963,4.843,0;6.7877,8.3163,0;6.2916,5.7086,0;8.2992,7.4449,0;6.7881,6.5786,0;7.7938,6.5788,0;6.7906,4.8415,0;7.7934,8.3165,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.4363,.779,0;9.4927,-.8858,0;.868,-.4978,0;.868,1.5138,0;;4.2883,2.2416,0;4.7908,3.1121,0;8.9016,-2.5123,0;10.6097,-2.2077,0;6.2932,2.2448,0;9.0781,-3.5019,0;10.7862,-3.1972,0;5.7907,1.3743,0;-.8675,1.5032,0;8.5523,-.5456,0;2.6938,-.3125,0;4.7857,1.3684,0;9.6683,-1.8702,0;0,1.0058,0;5.7907,3.1094,0;7.6119,-.2055,0;4.7859,-.3636,0;8.2011,1.4233,0;10.2574,-.2415,0;5.4246,4.4754,0;7.1568,3.4755,0;10.0213,-3.8494,0;2.6938,1.3169,0;6.2907,3.9754,0;8.2924,9.1831,0;8.8029,5.7123,0;5.7879,7.4437,0;8.0457,4.4096,0;6.537,8.7489,0;5.7916,5.7077,0;8.7992,7.4443,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9058,2.5637,0;3.904,1.9217,0;4.8785,3.6043,0;4.3211,3.2835,0;8.6516,-2.0793,0;8.432,-2.6838,0;11.1097,-2.2062,0;10.6946,-1.7149,0;6.6765,1.9237,0;6.6756,2.5669,0;8.5781,-3.5019,0;8.9904,-3.9941,0;11.0387,-3.6288,0;11.2553,-3.0244,0;5.7058,.8815,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;8.7224,-.0754,0;8.3822,-1.0158,0;7.2296,-.5276,0;
Duplicates	CHEMBL101671_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101671_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101671_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101671_s0_p0.sdf