CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198304_s0_p7 (2541220)

Formula C₃₀H₄₂Cl₂N₈O₈S

MW 745.68

InChIKey NYQOBPNUKXRRGH-IGFFUXINNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 16

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.8

logP 5.3364

PSA 282.7

MR 185.621

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.14431

PM7_Total_Energy_ev -8801.75516

PM7_Electronic_Energy_ev -95941.43484

PM7_Dipole_Debye 13.81885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.668

PM7_LUMO_Energy_ev -5.046

PM7_COSMO_Area_square_ang 660.41

PM7_COSMO_Volue_cubic_ang 847.37

PM7_Electron_Affinity_ev 5.046

PM7_Ionization_Energy_ev 12.668

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -8.857

PM7_Electronigativity_ev 8.857

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 10.292108239307268

OPENEYE_Name [amino-[[(4~{S})-4-[[2-[2-[2-[2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-methoxycarbonyl-butyl]amino]-2-oxo-ethoxy]-5-chloro-phenyl]sulfanyl-4-chloro-phenoxy]acetyl]amino]-5-methoxy-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cc(cc(c1OCC(=O)NC(C(=O)OC)CCCNC(=[NH2+])N)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCNC(=[NH2+])N)Cl)Cl

Canonical_SMILES COC(=O)[C@@H](NC(=O)COc1ccc(cc1Sc1cc(Cl)ccc1OCC(=O)N[C@H](C(=O)OC)CCCNC(=[NH2])N)Cl)CCCNC(=[NH2])N

InChI 1/C30H40Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20H,3-6,11-12,15-16H2,1-2H3,(H,39,41)(H,40,42)(H4,33,34,37)(H4,35,36,38)/p+2/fC30H42Cl2N8O8S/h37-40H,33-36H2/q+2

InChI_3D 1S/C30H42Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20,37-38H,3-6,11-12,15-16,33-36H2,1-2H3,(H,39,41)(H,40,42)/t19-,20-/m0/s1

AuxInfo 1/1/N:19,20,23,24,25,26,3,4,1,2,27,28,5,6,21,22,11,12,29,30,7,8,9,10,13,14,15,16,17,18,48,49,31,33,32,34,37,38,35,36,39,40,41,42,45,46,43,44,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;;;;;s13;s14;;;s23;s24;s23;s24;s15s25;s16s26;d17;d18;s17;s18;s13s29;s14s30;s17s27;s18s28;d13;d14;d15;d16;s7s21;s8s22;s15s19;s16s20;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s32;/rC:-.8675,.4975,0;4.116,1.6216,0;-.8675,1.5027,0;4.9866,1.119,0;.8675,1.5027,0;4.1191,-.3836,0;;3.2514,1.1191,0;.8675,.4975,0;3.2485,.119,0;0,2.0104,0;4.9925,.1139,0;-1.7321,-2,0;2.3854,3.6191,0;-3.4641,-4,0;2.5194,5.1191,0;-1.0981,-7.8301,0;-2.9806,4.253,0;-4.3301,-5.5,0;4.0194,5.9851,0;-.866,-1.5,0;2.3854,2.6191,0;-1.5981,-5.2321,0;-.4806,5.1191,0;-2.0981,-4.366,0;.5194,5.1191,0;-1.0981,-6.0981,0;-1.4806,5.1191,0;-2.5981,-3.5,0;1.5194,5.1191,0;-2.0981,-7.8301,0;-3.9806,4.253,0;-.5981,-8.6962,0;-2.4806,3.387,0;-1.7321,-3,0;1.5194,4.1191,0;-.5981,-6.9641,0;-2.4806,5.1191,0;-2.5981,-1.5,0;3.2514,4.1191,0;-4.3301,-3.5,0;3.0194,4.253,0;0,-1,0;2.3854,1.6191,0;-3.4641,-5,0;3.0194,5.9851,0;2.3818,-.3797,0;0,3.0104,0;5.8585,-.3861,0;-1.3001,.2469,0;4.1153,2.1216,0;-1.3012,1.7514,0;5.4188,1.3703,0;1.3012,1.7514,0;4.1176,-.8836,0;-4.0801,-5.933,0;-4.5801,-5.067,0;-4.7631,-5.75,0;4.0194,6.4851,0;4.0194,5.4851,0;4.5194,5.9851,0;-.616,-1.933,0;-1.116,-1.067,0;2.8854,2.6191,0;1.8854,2.6191,0;-1.1651,-4.9821,0;-2.0311,-5.4821,0;-.4806,4.6191,0;-.4806,5.6191,0;-2.5311,-4.616,0;-1.6651,-4.116,0;.5194,5.6191,0;.5194,4.6191,0;-1.5311,-6.3481,0;-.6651,-5.8481,0;-1.4806,4.6191,0;-1.4806,5.6191,0;-2.8481,-3.067,0;1.5194,5.6191,0;-2.3481,-7.3971,0;-4.2306,3.82,0;-.8481,-9.1292,0;-.0981,-8.6962,0;-2.7306,2.954,0;-1.9806,3.387,0;-1.299,-3.25,0;1.0864,3.8691,0;-.0981,-6.9641,0;-2.7306,5.5521,0;-2.3481,-8.2631,0;-4.2306,4.6861,0;

Duplicates CHEMBL5198304_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p7.sdf

Formula	C₃₀H₄₂Cl₂N₈O₈S
MW	745.68
InChIKey	NYQOBPNUKXRRGH-IGFFUXINNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	16
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.8
logP	5.3364
PSA	282.7
MR	185.621
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.14431
PM7_Total_Energy_ev	-8801.75516
PM7_Electronic_Energy_ev	-95941.43484
PM7_Dipole_Debye	13.81885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.668
PM7_LUMO_Energy_ev	-5.046
PM7_COSMO_Area_square_ang	660.41
PM7_COSMO_Volue_cubic_ang	847.37
PM7_Electron_Affinity_ev	5.046
PM7_Ionization_Energy_ev	12.668
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-8.857
PM7_Electronigativity_ev	8.857
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	10.292108239307268
OPENEYE_Name	[amino-[[(4~{S})-4-[[2-[2-[2-[2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-methoxycarbonyl-butyl]amino]-2-oxo-ethoxy]-5-chloro-phenyl]sulfanyl-4-chloro-phenoxy]acetyl]amino]-5-methoxy-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cc(cc(c1OCC(=O)NC(C(=O)OC)CCCNC(=[NH2+])N)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCNC(=[NH2+])N)Cl)Cl
Canonical_SMILES	COC(=O)[C@@H](NC(=O)COc1ccc(cc1Sc1cc(Cl)ccc1OCC(=O)N[C@H](C(=O)OC)CCCNC(=[NH2])N)Cl)CCCNC(=[NH2])N
InChI	1/C30H40Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20H,3-6,11-12,15-16H2,1-2H3,(H,39,41)(H,40,42)(H4,33,34,37)(H4,35,36,38)/p+2/fC30H42Cl2N8O8S/h37-40H,33-36H2/q+2
InChI_3D	1S/C30H42Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20,37-38H,3-6,11-12,15-16,33-36H2,1-2H3,(H,39,41)(H,40,42)/t19-,20-/m0/s1
AuxInfo	1/1/N:19,20,23,24,25,26,3,4,1,2,27,28,5,6,21,22,11,12,29,30,7,8,9,10,13,14,15,16,17,18,48,49,31,33,32,34,37,38,35,36,39,40,41,42,45,46,43,44,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;;;;;s13;s14;;;s23;s24;s23;s24;s15s25;s16s26;d17;d18;s17;s18;s13s29;s14s30;s17s27;s18s28;d13;d14;d15;d16;s7s21;s8s22;s15s19;s16s20;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s32;/rC:-.8675,.4975,0;4.116,1.6216,0;-.8675,1.5027,0;4.9866,1.119,0;.8675,1.5027,0;4.1191,-.3836,0;;3.2514,1.1191,0;.8675,.4975,0;3.2485,.119,0;0,2.0104,0;4.9925,.1139,0;-1.7321,-2,0;2.3854,3.6191,0;-3.4641,-4,0;2.5194,5.1191,0;-1.0981,-7.8301,0;-2.9806,4.253,0;-4.3301,-5.5,0;4.0194,5.9851,0;-.866,-1.5,0;2.3854,2.6191,0;-1.5981,-5.2321,0;-.4806,5.1191,0;-2.0981,-4.366,0;.5194,5.1191,0;-1.0981,-6.0981,0;-1.4806,5.1191,0;-2.5981,-3.5,0;1.5194,5.1191,0;-2.0981,-7.8301,0;-3.9806,4.253,0;-.5981,-8.6962,0;-2.4806,3.387,0;-1.7321,-3,0;1.5194,4.1191,0;-.5981,-6.9641,0;-2.4806,5.1191,0;-2.5981,-1.5,0;3.2514,4.1191,0;-4.3301,-3.5,0;3.0194,4.253,0;0,-1,0;2.3854,1.6191,0;-3.4641,-5,0;3.0194,5.9851,0;2.3818,-.3797,0;0,3.0104,0;5.8585,-.3861,0;-1.3001,.2469,0;4.1153,2.1216,0;-1.3012,1.7514,0;5.4188,1.3703,0;1.3012,1.7514,0;4.1176,-.8836,0;-4.0801,-5.933,0;-4.5801,-5.067,0;-4.7631,-5.75,0;4.0194,6.4851,0;4.0194,5.4851,0;4.5194,5.9851,0;-.616,-1.933,0;-1.116,-1.067,0;2.8854,2.6191,0;1.8854,2.6191,0;-1.1651,-4.9821,0;-2.0311,-5.4821,0;-.4806,4.6191,0;-.4806,5.6191,0;-2.5311,-4.616,0;-1.6651,-4.116,0;.5194,5.6191,0;.5194,4.6191,0;-1.5311,-6.3481,0;-.6651,-5.8481,0;-1.4806,4.6191,0;-1.4806,5.6191,0;-2.8481,-3.067,0;1.5194,5.6191,0;-2.3481,-7.3971,0;-4.2306,3.82,0;-.8481,-9.1292,0;-.0981,-8.6962,0;-2.7306,2.954,0;-1.9806,3.387,0;-1.299,-3.25,0;1.0864,3.8691,0;-.0981,-6.9641,0;-2.7306,5.5521,0;-2.3481,-8.2631,0;-4.2306,4.6861,0;
Duplicates	CHEMBL5198304_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p7.sdf