CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187070 (2528954)

Formula C₃₃H₃₆ClN₇O₄S

MW 662.21

InChIKey CKKMTTRRFWJCCL-ITAIYOGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.78

logP 6.5853

PSA 178.84

MR 183.987

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.02422

PM7_Total_Energy_ev -7466.07187

PM7_Electronic_Energy_ev -74188.23534

PM7_Dipole_Debye 12.47929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -1.642

PM7_COSMO_Area_square_ang 646.26

PM7_COSMO_Volue_cubic_ang 764.12

PM7_Electron_Affinity_ev 1.642

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 3.734472967989379

OPENEYE_Name ~{N}-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]-8-(hydroxyamino)-8-oxo-octanamide

SMILES c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)Nc5ccc(cc5)NC(=O)CCCCCCC(=O)NO)Cl

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)NC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C

InChI 1/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/f/h35-36,40H

InChI_3D 1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1

AuxInfo 1/1/N:24,25,26,32,33,30,31,28,29,1,2,7,8,5,6,3,4,27,11,15,18,9,14,13,12,23,21,22,20,10,19,17,16,46,39,38,36,35,34,40,37,42,43,41,44,45/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;;s10;s3d4;s5d6;s7d8;d11;d10;;;s9s10;;;;s17;s11;s15;s18;s20s23;s21;s22;s28;s29;s30;s31s32;d17;d18s34;d19s23;s16s17s18;s12s20;s13s21;s22;d20;d21;d22;s40;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s40;s44;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;.2491,4.5773,0;1.9431,4.2024,0;.4663,5.5588,0;2.1603,5.1839,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;.9886,3.9041,0;1.423,5.867,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;1.5101,2.2524,0;.9016,7.5187,0;2.4141,14.3534,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.294,1.2761,0;1.1176,8.4951,0;2.198,13.377,0;1.3337,9.4715,0;1.9819,12.4006,0;1.5498,10.4479,0;1.7658,11.4242,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;.7726,2.9278,0;1.6391,6.8434,0;1.6765,15.0287,0;2.4637,2.5535,0;-.052,7.2177,0;3.3677,14.6544,0;1.8926,16.0051,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;-.2275,4.4261,0;2.3114,3.8642,0;.0966,5.8953,0;2.6376,5.333,0;-4.464,.7095,0;-2.8511,2.7519,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;1.7822,1.168,0;.8058,1.3841,0;.6294,8.6031,0;1.6058,8.3871,0;2.6862,13.269,0;1.7098,13.485,0;.8455,9.5795,0;1.8219,9.3634,0;2.4701,12.2926,0;1.4937,12.5087,0;1.0616,10.5559,0;2.038,10.3398,0;2.254,11.3162,0;1.2777,11.5323,0;.2958,2.7772,0;2.1159,6.9939,0;1.1997,14.8781,0;1.5238,16.3427,0;

Duplicates CHEMBL5187070

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187070.sdf

Formula	C₃₃H₃₆ClN₇O₄S
MW	662.21
InChIKey	CKKMTTRRFWJCCL-ITAIYOGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.78
logP	6.5853
PSA	178.84
MR	183.987
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.02422
PM7_Total_Energy_ev	-7466.07187
PM7_Electronic_Energy_ev	-74188.23534
PM7_Dipole_Debye	12.47929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-1.642
PM7_COSMO_Area_square_ang	646.26
PM7_COSMO_Volue_cubic_ang	764.12
PM7_Electron_Affinity_ev	1.642
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	3.734472967989379
OPENEYE_Name	~{N}-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]-8-(hydroxyamino)-8-oxo-octanamide
SMILES	c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)Nc5ccc(cc5)NC(=O)CCCCCCC(=O)NO)Cl
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)NC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
InChI	1/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/f/h35-36,40H
InChI_3D	1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1
AuxInfo	1/1/N:24,25,26,32,33,30,31,28,29,1,2,7,8,5,6,3,4,27,11,15,18,9,14,13,12,23,21,22,20,10,19,17,16,46,39,38,36,35,34,40,37,42,43,41,44,45/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;;s10;s3d4;s5d6;s7d8;d11;d10;;;s9s10;;;;s17;s11;s15;s18;s20s23;s21;s22;s28;s29;s30;s31s32;d17;d18s34;d19s23;s16s17s18;s12s20;s13s21;s22;d20;d21;d22;s40;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s40;s44;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;.2491,4.5773,0;1.9431,4.2024,0;.4663,5.5588,0;2.1603,5.1839,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;.9886,3.9041,0;1.423,5.867,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;1.5101,2.2524,0;.9016,7.5187,0;2.4141,14.3534,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.294,1.2761,0;1.1176,8.4951,0;2.198,13.377,0;1.3337,9.4715,0;1.9819,12.4006,0;1.5498,10.4479,0;1.7658,11.4242,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;.7726,2.9278,0;1.6391,6.8434,0;1.6765,15.0287,0;2.4637,2.5535,0;-.052,7.2177,0;3.3677,14.6544,0;1.8926,16.0051,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;-.2275,4.4261,0;2.3114,3.8642,0;.0966,5.8953,0;2.6376,5.333,0;-4.464,.7095,0;-2.8511,2.7519,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;1.7822,1.168,0;.8058,1.3841,0;.6294,8.6031,0;1.6058,8.3871,0;2.6862,13.269,0;1.7098,13.485,0;.8455,9.5795,0;1.8219,9.3634,0;2.4701,12.2926,0;1.4937,12.5087,0;1.0616,10.5559,0;2.038,10.3398,0;2.254,11.3162,0;1.2777,11.5323,0;.2958,2.7772,0;2.1159,6.9939,0;1.1997,14.8781,0;1.5238,16.3427,0;
Duplicates	CHEMBL5187070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187070.sdf