CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193832_s0_p0 (2536383)

Formula C₃₉H₄₄Cl₄N₆O₇S₂

MW 914.74

InChIKey LZXKISAMAIKCHU-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.22

logP 7.6977

PSA 197.17

MR 232.223

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.48001

PM7_Total_Energy_ev -9989.57915

PM7_Electronic_Energy_ev -132705.42854

PM7_Dipole_Debye 4.99352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 642.66

PM7_COSMO_Volue_cubic_ang 1022.97

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.16470457309657

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

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

Canonical_SMILES Clc1cc(Cl)c2c(c1)[C@@H](CN(C2)C)c1cccc(c1)S(=O)(=O)NCCN[C@H]([C@@H](C(=O)NCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl)O)O

InChI 1/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/f/h45H

InChI_3D 1S/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/t31-,32-,37-,38-/m0/s1

AuxInfo 1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,38,39,25,56,55,58,57,43,42,45,44,41,40,51,52,46,49,50,47,48,54,53/E:(53,54)(55,56)/F:m/E:m/CRV:57.6,58.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;s34;s35;s25;s38;s26s28s32;s27s29s33;s25s34;s35s39;s36;s37;d25;;;;;s38;s39;s19s44d47d48;s20s45d49d50;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;s39;s42;s43;s44;s45;s51;s52;/rC:4.0091,-3.5635,0;16.9046,3.8766,0;3.3743,-2.7908,0;17.068,2.89,0;5.0003,-3.3964,0;15.9626,4.2275,0;4.7119,-1.6855,0;15.357,2.6016,0;.8707,-.4993,0;15.467,-.7925,0;0,1.0089,0;16.0429,-2.4361,0;3.7207,-1.8526,0;16.299,2.2507,0;1.7371,0,0;16.4105,-.4612,0;1.7414,1.0089,0;17.1782,-1.1157,0;5.3567,-2.4565,0;15.1841,3.5918,0;;15.2779,-1.7783,0;.8707,1.5185,0;16.9969,-2.1081,0;9.3621,.8536,0;2.6125,1.5125,0;18.128,-.7835,0;3.4805,-.0073,0;17.5416,.8655,0;2.6039,-.5053,0;16.5925,.5255,0;4.3535,1.4968,0;19.2512,.5468,0;8.027,-.2498,0;11.7682,3.0158,0;7.678,-1.1869,0;12.539,3.6528,0;9.7112,1.7907,0;10.0602,2.7278,0;3.4848,1.0014,0;18.3092,.2111,0;8.376,.6873,0;10.9973,2.3788,0;7.3289,-2.124,0;13.3098,4.2899,0;9.9992,.0828,0;6.5091,-3.2763,0;6.1766,-1.3042,0;14.596,4.8779,0;13.8979,3.0037,0;10.6483,1.4417,0;9.1231,3.0769,0;6.3428,-2.2903,0;14.2469,3.9408,0;-.8653,-.5013,0;14.3336,-2.1075,0;.8707,2.5185,0;17.7552,-2.7601,0;3.8339,-4.0318,0;17.2905,4.1946,0;2.8813,-2.8739,0;17.5366,2.7155,0;5.3177,-3.7827,0;15.8809,4.7208,0;4.885,-1.2164,0;14.9725,2.282,0;.8712,-.9993,0;15.0882,-.4661,0;-.4338,1.2576,0;15.9486,-2.9271,0;2.2918,1.8961,0;2.9355,1.8942,0;18.2098,-1.2768,0;18.628,-.7875,0;3.9733,.077,0;3.6487,-.4782,0;17.9268,1.1842,0;17.2942,1.3,0;2.2806,-.8867,0;16.0925,.529,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;19.419,.0758,0;19.0834,1.0178,0;19.7222,.7146,0;8.4956,-.4243,0;7.5584,-.0753,0;11.4497,3.4012,0;12.0867,2.6304,0;7.2094,-1.0124,0;8.1465,-1.3614,0;12.8575,3.2674,0;12.2205,4.0382,0;9.2426,1.9652,0;10.2348,3.1964,0;8.0575,1.0727,0;11.0805,1.8857,0;7.6474,-2.5094,0;13.2267,4.7829,0;10.7314,.9486,0;9.04,3.5699,0;

Duplicates CHEMBL5193832_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p0.sdf

Formula	C₃₉H₄₄Cl₄N₆O₇S₂
MW	914.74
InChIKey	LZXKISAMAIKCHU-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.22
logP	7.6977
PSA	197.17
MR	232.223
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.48001
PM7_Total_Energy_ev	-9989.57915
PM7_Electronic_Energy_ev	-132705.42854
PM7_Dipole_Debye	4.99352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	642.66
PM7_COSMO_Volue_cubic_ang	1022.97
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.16470457309657
OPENEYE_Name	(2~{S},3~{S})-~{N}-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethyl]-3-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethylamino]-2,3-dihydroxy-propanamide
SMILES	c1cc(cc(c1)S(=O)(=O)NCCNC(=O)C(C(NCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4CN(C3)C)Cl)Cl)O)O)C5c6cc(cc(c6CN(C5)C)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1)[C@@H](CN(C2)C)c1cccc(c1)S(=O)(=O)NCCN[C@H]([C@@H](C(=O)NCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl)O)O
InChI	1/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/f/h45H
InChI_3D	1S/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/t31-,32-,37-,38-/m0/s1
AuxInfo	1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,38,39,25,56,55,58,57,43,42,45,44,41,40,51,52,46,49,50,47,48,54,53/E:(53,54)(55,56)/F:m/E:m/CRV:57.6,58.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;s34;s35;s25;s38;s26s28s32;s27s29s33;s25s34;s35s39;s36;s37;d25;;;;;s38;s39;s19s44d47d48;s20s45d49d50;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;s39;s42;s43;s44;s45;s51;s52;/rC:4.0091,-3.5635,0;16.9046,3.8766,0;3.3743,-2.7908,0;17.068,2.89,0;5.0003,-3.3964,0;15.9626,4.2275,0;4.7119,-1.6855,0;15.357,2.6016,0;.8707,-.4993,0;15.467,-.7925,0;0,1.0089,0;16.0429,-2.4361,0;3.7207,-1.8526,0;16.299,2.2507,0;1.7371,0,0;16.4105,-.4612,0;1.7414,1.0089,0;17.1782,-1.1157,0;5.3567,-2.4565,0;15.1841,3.5918,0;;15.2779,-1.7783,0;.8707,1.5185,0;16.9969,-2.1081,0;9.3621,.8536,0;2.6125,1.5125,0;18.128,-.7835,0;3.4805,-.0073,0;17.5416,.8655,0;2.6039,-.5053,0;16.5925,.5255,0;4.3535,1.4968,0;19.2512,.5468,0;8.027,-.2498,0;11.7682,3.0158,0;7.678,-1.1869,0;12.539,3.6528,0;9.7112,1.7907,0;10.0602,2.7278,0;3.4848,1.0014,0;18.3092,.2111,0;8.376,.6873,0;10.9973,2.3788,0;7.3289,-2.124,0;13.3098,4.2899,0;9.9992,.0828,0;6.5091,-3.2763,0;6.1766,-1.3042,0;14.596,4.8779,0;13.8979,3.0037,0;10.6483,1.4417,0;9.1231,3.0769,0;6.3428,-2.2903,0;14.2469,3.9408,0;-.8653,-.5013,0;14.3336,-2.1075,0;.8707,2.5185,0;17.7552,-2.7601,0;3.8339,-4.0318,0;17.2905,4.1946,0;2.8813,-2.8739,0;17.5366,2.7155,0;5.3177,-3.7827,0;15.8809,4.7208,0;4.885,-1.2164,0;14.9725,2.282,0;.8712,-.9993,0;15.0882,-.4661,0;-.4338,1.2576,0;15.9486,-2.9271,0;2.2918,1.8961,0;2.9355,1.8942,0;18.2098,-1.2768,0;18.628,-.7875,0;3.9733,.077,0;3.6487,-.4782,0;17.9268,1.1842,0;17.2942,1.3,0;2.2806,-.8867,0;16.0925,.529,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;19.419,.0758,0;19.0834,1.0178,0;19.7222,.7146,0;8.4956,-.4243,0;7.5584,-.0753,0;11.4497,3.4012,0;12.0867,2.6304,0;7.2094,-1.0124,0;8.1465,-1.3614,0;12.8575,3.2674,0;12.2205,4.0382,0;9.2426,1.9652,0;10.2348,3.1964,0;8.0575,1.0727,0;11.0805,1.8857,0;7.6474,-2.5094,0;13.2267,4.7829,0;10.7314,.9486,0;9.04,3.5699,0;
Duplicates	CHEMBL5193832_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p0.sdf