CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199835_p0 (2542828)

Formula C₃₄H₄₄ClN₇O₆S

MW 714.28

InChIKey DCDSOQNVCXEQMV-VDOKTNEVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.43

logP 6.928

PSA 180.1

MR 194.625

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.88615

PM7_Total_Energy_ev -8289.59013

PM7_Electronic_Energy_ev -96763.38907

PM7_Dipole_Debye 4.68324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 597.49

PM7_COSMO_Volue_cubic_ang 867.92

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 2.9621730666844135

OPENEYE_Name methyl 6-[[1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidine-4-carbonyl]amino]hexanoate

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(CC4)C(=O)NCCCCCC(=O)OC)Cl)S(=O)(=O)C(C)C

Canonical_SMILES COC(=O)CCCCCNC(=O)C1CCN(CC1)CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/f/h36,38-40H

InChI_3D 1S/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)

AuxInfo 1/1/N:25,26,27,31,30,1,2,32,3,8,29,6,7,4,5,20,21,33,22,23,9,28,34,24,11,10,14,12,13,18,19,15,17,16,49,41,35,40,39,38,36,37,43,44,42,45,46,47,48/E:(1,2)(12,13)(14,15)(16,17)(19,20)(46,47)/F:m/E:m/CRV:49.6/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s20;s21;s17s20s21;;;;s18;s19;s29;s30;s31;s32;s25s26;s9d16;d15s16;s22s23s28;s12s15;s10s16;s11s18;s17s33;d17;d18;d19;;;s19s27;s13s34d45d46;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;s40;s41;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.6052,2.5026,0;2.611,4.513,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;2.3732,11.3658,0;3.4813,6.0105,0;-1.1201,16.9152,0;4.359,9.5209,0;2.624,9.5259,0;4.3561,8.5157,0;2.6211,8.5207,0;3.4929,10.0209,0;-.8632,-4.5104,0;.5039,-4.8724,0;-1.4143,18.6221,0;3.4842,7.0105,0;-.4803,16.1467,0;.1595,15.3782,0;.7994,14.6097,0;1.4392,13.8412,0;2.079,13.0726,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;3.4871,8.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;2.7189,12.3041,0;1.3877,11.1959,0;4.3459,5.508,0;-2.1056,16.7454,0;.3634,-2.6407,0;1.3685,-4.3698,0;-.7745,17.8536,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;2.6083,-3.9976,0;-.4337,1.2538,0;4.5304,9.9905,0;4.8512,9.4331,0;2.1312,9.4409,0;2.4552,9.9965,0;4.8486,8.602,0;4.5276,8.046,0;2.4469,8.052,0;2.1291,8.6099,0;3.815,10.4033,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;-1.03,18.942,0;-1.7985,18.3022,0;-1.7342,19.0064,0;2.9842,7.0119,0;3.9842,7.009,0;-.8645,15.8268,0;-.096,16.4666,0;-.2247,15.0583,0;.5438,15.6981,0;.4151,14.2898,0;1.1836,14.9296,0;1.0549,13.5213,0;1.8235,14.1611,0;1.6948,12.7527,0;2.4633,13.3926,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.2116,12.3891,0;

Duplicates CHEMBL5199835_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p0.sdf

Formula	C₃₄H₄₄ClN₇O₆S
MW	714.28
InChIKey	DCDSOQNVCXEQMV-VDOKTNEVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.43
logP	6.928
PSA	180.1
MR	194.625
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.88615
PM7_Total_Energy_ev	-8289.59013
PM7_Electronic_Energy_ev	-96763.38907
PM7_Dipole_Debye	4.68324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	597.49
PM7_COSMO_Volue_cubic_ang	867.92
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	2.9621730666844135
OPENEYE_Name	methyl 6-[[1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidine-4-carbonyl]amino]hexanoate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(CC4)C(=O)NCCCCCC(=O)OC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	COC(=O)CCCCCNC(=O)C1CCN(CC1)CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/f/h36,38-40H
InChI_3D	1S/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)
AuxInfo	1/1/N:25,26,27,31,30,1,2,32,3,8,29,6,7,4,5,20,21,33,22,23,9,28,34,24,11,10,14,12,13,18,19,15,17,16,49,41,35,40,39,38,36,37,43,44,42,45,46,47,48/E:(1,2)(12,13)(14,15)(16,17)(19,20)(46,47)/F:m/E:m/CRV:49.6/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s20;s21;s17s20s21;;;;s18;s19;s29;s30;s31;s32;s25s26;s9d16;d15s16;s22s23s28;s12s15;s10s16;s11s18;s17s33;d17;d18;d19;;;s19s27;s13s34d45d46;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;s40;s41;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.6052,2.5026,0;2.611,4.513,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;2.3732,11.3658,0;3.4813,6.0105,0;-1.1201,16.9152,0;4.359,9.5209,0;2.624,9.5259,0;4.3561,8.5157,0;2.6211,8.5207,0;3.4929,10.0209,0;-.8632,-4.5104,0;.5039,-4.8724,0;-1.4143,18.6221,0;3.4842,7.0105,0;-.4803,16.1467,0;.1595,15.3782,0;.7994,14.6097,0;1.4392,13.8412,0;2.079,13.0726,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;3.4871,8.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;2.7189,12.3041,0;1.3877,11.1959,0;4.3459,5.508,0;-2.1056,16.7454,0;.3634,-2.6407,0;1.3685,-4.3698,0;-.7745,17.8536,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;2.6083,-3.9976,0;-.4337,1.2538,0;4.5304,9.9905,0;4.8512,9.4331,0;2.1312,9.4409,0;2.4552,9.9965,0;4.8486,8.602,0;4.5276,8.046,0;2.4469,8.052,0;2.1291,8.6099,0;3.815,10.4033,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;-1.03,18.942,0;-1.7985,18.3022,0;-1.7342,19.0064,0;2.9842,7.0119,0;3.9842,7.009,0;-.8645,15.8268,0;-.096,16.4666,0;-.2247,15.0583,0;.5438,15.6981,0;.4151,14.2898,0;1.1836,14.9296,0;1.0549,13.5213,0;1.8235,14.1611,0;1.6948,12.7527,0;2.4633,13.3926,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.2116,12.3891,0;
Duplicates	CHEMBL5199835_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p0.sdf