CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198774_s0_p0 (2541707)

Formula C₄₃H₅₂Cl₄N₆O₉S₂

MW 1002.85

InChIKey GVXPHYRSXOCUEY-SVWNECTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 121

Rotat_Bonds 24

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.71

logP 7.7309

PSA 215.63

MR 253.621

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.79038

PM7_Total_Energy_ev -11178.72704

PM7_Electronic_Energy_ev -157832.04811

PM7_Dipole_Debye 7.37597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 711.32

PM7_COSMO_Volue_cubic_ang 1131.43

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.8315832746065306

OPENEYE_Name (2~{S},3~{S})-~{N}-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethylamino]-2,3-dihydroxy-propanamide

SMILES c1cc(cc(c1)S(=O)(=O)NCCOCCNC(=O)C(C(NCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4CN(C3)C)Cl)Cl)O)O)C5c6cc(cc(c6CN(C5)C)Cl)Cl

Canonical_SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCN[C@H]([C@@H](C(=O)NCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c2cc(Cl)cc3Cl)O)O)c2c(C1)c(Cl)cc(c2)Cl

InChI 1/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/f/h49H

InChI_3D 1S/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/t35-,36-,41-,42-/m0/s1

AuxInfo 1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,39,38,41,40,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,42,43,25,62,61,64,63,47,46,49,48,45,44,55,56,50,53,54,51,52,58,57,60,59/E:(57,58)(59,60)/F:m/E:m/CRV:63.6,64.6/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;;;s34;s35;s36;s37;s25;s42;s26s28s32;s27s29s33;s25s34;s35s43;s36;s37;d25;;;;;s42;s43;s38s40;s39s41;s19s48d51d52;s20s49d53d54;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s46;s47;s48;s49;s55;s56;/rC:4.0091,-3.5635,0;11.4828,-17.5845,0;3.3743,-2.7908,0;10.5467,-17.2327,0;5.0003,-3.3964,0;12.2576,-16.9441,0;4.7119,-1.6855,0;11.1524,-15.6067,0;.8707,-.4993,0;8.158,-14.0049,0;0,1.0089,0;6.4467,-13.6818,0;3.7207,-1.8526,0;10.3775,-16.2471,0;1.7371,0,0;7.9732,-14.9876,0;1.7414,1.0089,0;7.0225,-15.3253,0;5.3567,-2.4565,0;12.0963,-15.952,0;;7.3988,-13.3482,0;.8707,1.5185,0;6.2537,-14.6721,0;12.1372,-6.5827,0;2.6125,1.5125,0;6.8352,-16.3139,0;3.4805,-.0073,0;8.5566,-16.6306,0;2.6039,-.5053,0;8.7367,-15.6386,0;4.3535,1.4968,0;7.4257,-17.9518,0;10.5141,-5.9782,0;12.8067,-9.7475,0;7.9659,-2.8948,0;13.4718,-13.6919,0;9.877,-5.2073,0;12.9729,-10.7336,0;8.603,-3.6657,0;13.3055,-12.7058,0;12.7742,-7.3536,0;13.4112,-8.1244,0;3.4848,1.0014,0;7.606,-16.9682,0;11.1511,-6.749,0;12.6404,-8.7614,0;7.3289,-2.124,0;13.638,-14.6779,0;12.4862,-5.6456,0;6.1766,-1.3042,0;6.5091,-3.2763,0;13.5042,-16.0858,0;12.2302,-14.5441,0;13.5451,-6.7165,0;14.1821,-7.4874,0;9.24,-4.4365,0;13.1392,-11.7197,0;6.3428,-2.2903,0;12.8672,-15.315,0;-.8653,-.5013,0;7.5858,-12.3659,0;.8707,2.5185,0;5.3099,-15.0027,0;3.8339,-4.0318,0;11.5652,-18.0776,0;2.8813,-2.8739,0;10.1612,-17.5512,0;5.3177,-3.7827,0;12.7257,-17.12,0;4.885,-1.2164,0;11.0678,-15.1139,0;.8712,-.9993,0;8.63,-13.8401,0;-.4338,1.2576,0;6.0685,-13.3547,0;2.2918,1.8961,0;2.9355,1.8942,0;6.3672,-16.1381,0;6.5818,-16.7449,0;3.9733,.077,0;3.6487,-.4782,0;8.64,-17.1236,0;9.0566,-16.6336,0;2.2806,-.8867,0;8.9897,-15.2074,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;6.9339,-17.8616,0;7.9175,-18.0419,0;7.3356,-18.4436,0;10.8995,-5.6597,0;10.1286,-6.2967,0;13.2997,-9.6644,0;12.3136,-9.8307,0;7.5805,-3.2133,0;8.3514,-2.5763,0;12.9787,-13.775,0;13.9648,-13.6087,0;9.4916,-5.5259,0;10.2625,-4.8888,0;12.4799,-10.8167,0;13.466,-10.6505,0;8.9884,-3.3471,0;8.2176,-3.9842,0;13.7985,-12.6226,0;12.8124,-12.7889,0;12.3888,-7.6721,0;13.7298,-8.5098,0;10.9766,-7.2176,0;12.1719,-8.5869,0;7.5034,-1.6554,0;14.1066,-14.8525,0;13.4619,-6.2235,0;14.6506,-7.6619,0;

Duplicates CHEMBL5198774_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p0.sdf

Formula	C₄₃H₅₂Cl₄N₆O₉S₂
MW	1002.85
InChIKey	GVXPHYRSXOCUEY-SVWNECTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	121
Rotat_Bonds	24
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.71
logP	7.7309
PSA	215.63
MR	253.621
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.79038
PM7_Total_Energy_ev	-11178.72704
PM7_Electronic_Energy_ev	-157832.04811
PM7_Dipole_Debye	7.37597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	711.32
PM7_COSMO_Volue_cubic_ang	1131.43
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.8315832746065306
OPENEYE_Name	(2~{S},3~{S})-~{N}-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethylamino]-2,3-dihydroxy-propanamide
SMILES	c1cc(cc(c1)S(=O)(=O)NCCOCCNC(=O)C(C(NCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4CN(C3)C)Cl)Cl)O)O)C5c6cc(cc(c6CN(C5)C)Cl)Cl
Canonical_SMILES	CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCN[C@H]([C@@H](C(=O)NCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c2cc(Cl)cc3Cl)O)O)c2c(C1)c(Cl)cc(c2)Cl
InChI	1/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/f/h49H
InChI_3D	1S/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/t35-,36-,41-,42-/m0/s1
AuxInfo	1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,39,38,41,40,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,42,43,25,62,61,64,63,47,46,49,48,45,44,55,56,50,53,54,51,52,58,57,60,59/E:(57,58)(59,60)/F:m/E:m/CRV:63.6,64.6/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;;;s34;s35;s36;s37;s25;s42;s26s28s32;s27s29s33;s25s34;s35s43;s36;s37;d25;;;;;s42;s43;s38s40;s39s41;s19s48d51d52;s20s49d53d54;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s46;s47;s48;s49;s55;s56;/rC:4.0091,-3.5635,0;11.4828,-17.5845,0;3.3743,-2.7908,0;10.5467,-17.2327,0;5.0003,-3.3964,0;12.2576,-16.9441,0;4.7119,-1.6855,0;11.1524,-15.6067,0;.8707,-.4993,0;8.158,-14.0049,0;0,1.0089,0;6.4467,-13.6818,0;3.7207,-1.8526,0;10.3775,-16.2471,0;1.7371,0,0;7.9732,-14.9876,0;1.7414,1.0089,0;7.0225,-15.3253,0;5.3567,-2.4565,0;12.0963,-15.952,0;;7.3988,-13.3482,0;.8707,1.5185,0;6.2537,-14.6721,0;12.1372,-6.5827,0;2.6125,1.5125,0;6.8352,-16.3139,0;3.4805,-.0073,0;8.5566,-16.6306,0;2.6039,-.5053,0;8.7367,-15.6386,0;4.3535,1.4968,0;7.4257,-17.9518,0;10.5141,-5.9782,0;12.8067,-9.7475,0;7.9659,-2.8948,0;13.4718,-13.6919,0;9.877,-5.2073,0;12.9729,-10.7336,0;8.603,-3.6657,0;13.3055,-12.7058,0;12.7742,-7.3536,0;13.4112,-8.1244,0;3.4848,1.0014,0;7.606,-16.9682,0;11.1511,-6.749,0;12.6404,-8.7614,0;7.3289,-2.124,0;13.638,-14.6779,0;12.4862,-5.6456,0;6.1766,-1.3042,0;6.5091,-3.2763,0;13.5042,-16.0858,0;12.2302,-14.5441,0;13.5451,-6.7165,0;14.1821,-7.4874,0;9.24,-4.4365,0;13.1392,-11.7197,0;6.3428,-2.2903,0;12.8672,-15.315,0;-.8653,-.5013,0;7.5858,-12.3659,0;.8707,2.5185,0;5.3099,-15.0027,0;3.8339,-4.0318,0;11.5652,-18.0776,0;2.8813,-2.8739,0;10.1612,-17.5512,0;5.3177,-3.7827,0;12.7257,-17.12,0;4.885,-1.2164,0;11.0678,-15.1139,0;.8712,-.9993,0;8.63,-13.8401,0;-.4338,1.2576,0;6.0685,-13.3547,0;2.2918,1.8961,0;2.9355,1.8942,0;6.3672,-16.1381,0;6.5818,-16.7449,0;3.9733,.077,0;3.6487,-.4782,0;8.64,-17.1236,0;9.0566,-16.6336,0;2.2806,-.8867,0;8.9897,-15.2074,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;6.9339,-17.8616,0;7.9175,-18.0419,0;7.3356,-18.4436,0;10.8995,-5.6597,0;10.1286,-6.2967,0;13.2997,-9.6644,0;12.3136,-9.8307,0;7.5805,-3.2133,0;8.3514,-2.5763,0;12.9787,-13.775,0;13.9648,-13.6087,0;9.4916,-5.5259,0;10.2625,-4.8888,0;12.4799,-10.8167,0;13.466,-10.6505,0;8.9884,-3.3471,0;8.2176,-3.9842,0;13.7985,-12.6226,0;12.8124,-12.7889,0;12.3888,-7.6721,0;13.7298,-8.5098,0;10.9766,-7.2176,0;12.1719,-8.5869,0;7.5034,-1.6554,0;14.1066,-14.8525,0;13.4619,-6.2235,0;14.6506,-7.6619,0;
Duplicates	CHEMBL5198774_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p0.sdf