CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182008 (97317)

Formula C₃₂H₃₂N₆O₇S₆

MW 805

InChIKey HEIXSBSYEOOAIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 51

Number_Rings 10

Number_Bonds 92

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.69

logP 2.2633

PSA 317.79

MR 222.177

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.12058

PM7_Total_Energy_ev -8606.84357

PM7_Electronic_Energy_ev -110730.36519

PM7_Dipole_Debye 5.65157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -1.909

PM7_COSMO_Area_square_ang 547.83

PM7_COSMO_Volue_cubic_ang 820.21

PM7_Electron_Affinity_ev 1.909

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 4.10651628119294

OPENEYE_Name (1~{S},2~{S},3~{R},11~{S},14~{S})-2-hydroxy-3-[(1~{S},2~{S},3~{S},11~{R},14~{S})-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione

SMILES c1ccc2c(c1)C3(C(C45C(=O)N(C(C(=O)N4C3N2)(SSSS5)CO)C)O)C67c8ccccc8NC6N9C(=O)C1(N(C(=O)C9(C7O)SS1)C)C(C)C

Canonical_SMILES OC[C@@]12SSSS[C@@]3(C(=O)N1C)N(C2=O)[C@@H]1Nc2c([C@@]1([C@@H]3O)[C@@]13c4ccccc4N[C@@H]1N1[C@@]4([C@H]3O)SS[C@@](C1=O)(N(C4=O)C)C(C)C)cccc2

InChI 1/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3

InChI_3D 1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27-,28+,29-,30-,31-,32-/m0/s1

AuxInfo 1/0/N:27,28,29,30,2,1,3,4,6,5,7,8,31,32,10,9,11,12,18,17,19,20,15,13,14,16,25,22,21,26,24,23,33,34,37,38,35,36,45,44,43,41,39,40,42,48,49,46,47,51,50/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;;;;s9s17s19;s10s18s20s21;s13s17;s14s18;s15;s16;;;;;s25;s26s27s28;s11s19;s12s20;s15s19s23;s16s20s24;s13s25s29;s14s26s30;d13;d14;d15;d16;s17;s18;s31;s24;s23;s25;s26s46;s47;s48s50;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s34;s43;s44;s45;/rC:;3.371,1.1268,0;-.5,-.866,0;4.3656,1.2313,0;1,0,0;2.9643,.2132,0;0,-1.7321,0;4.9533,.4223,0;1.5,-.866,0;3.5521,-.5958,0;1,-1.7321,0;4.5466,-.4913,0;5.0608,-1.4103,0;2.601,-4.0702,0;4.0608,-3.1424,0;4.5901,-3.8611,0;3.3917,-.6672,0;2.601,-2.2431,0;2.5827,-2.0685,0;4.2102,-2.0739,0;2.4781,-1.0739,0;3.3442,-1.5739,0;4.0608,-1.4103,0;3.0078,-3.1566,0;5.0608,-3.1424,0;4.1833,-4.7746,0;5.1111,-5.842,0;4.0438,-6.7698,0;7.3108,-2.2764,0;2.477,-6.4779,0;6.7053,-3.7409,0;4.1136,-5.7722,0;1.6691,-2.4752,0;4.9533,-1.4048,0;3.5608,-2.2764,0;4.0023,-3.0521,0;5.5608,-2.2764,0;3.1888,-4.8792,0;5.5608,-.5443,0;1.6065,-4.1747,0;3.5608,-4.0084,0;5.5846,-3.7566,0;4.2007,-.0794,0;1.5724,-.8273,0;7.645,-4.083,0;2.0078,-3.1566,0;7.359,-5.0708,0;4.8872,-4.1272,0;1.5078,-2.2906,0;6.5929,-4.428,0;5.6532,-4.77,0;-.25,.433,0;3.0771,1.5313,0;-1,-.866,0;4.5689,1.6881,0;1.25,.433,0;2.467,.161,0;-.25,-2.1651,0;5.4506,.4745,0;3.1417,-.2342,0;2.168,-2.4931,0;2.9542,-1.7339,0;4.6432,-2.3239,0;5.146,-5.3432,0;5.0763,-6.3408,0;5.6099,-5.8768,0;4.5426,-6.8047,0;3.545,-6.7349,0;4.0089,-7.2686,0;7.3108,-2.7764,0;7.3108,-1.7764,0;7.8108,-2.2764,0;2.9338,-6.6812,0;2.0202,-6.2745,0;2.2737,-6.9347,0;6.8763,-3.2711,0;6.5343,-4.2108,0;3.6148,-5.7373,0;1.5652,-2.9643,0;5.4424,-1.5088,0;4.1484,.4178,0;1.7758,-.3705,0;8.028,-3.7616,0;

Duplicates ChEBI182008

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182008.sdf

Formula	C₃₂H₃₂N₆O₇S₆
MW	805
InChIKey	HEIXSBSYEOOAIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	51
Number_Rings	10
Number_Bonds	92
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.69
logP	2.2633
PSA	317.79
MR	222.177
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.12058
PM7_Total_Energy_ev	-8606.84357
PM7_Electronic_Energy_ev	-110730.36519
PM7_Dipole_Debye	5.65157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-1.909
PM7_COSMO_Area_square_ang	547.83
PM7_COSMO_Volue_cubic_ang	820.21
PM7_Electron_Affinity_ev	1.909
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	4.10651628119294
OPENEYE_Name	(1~{S},2~{S},3~{R},11~{S},14~{S})-2-hydroxy-3-[(1~{S},2~{S},3~{S},11~{R},14~{S})-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0^{1,12}.0^{3,11}.0^{4,9}]icosa-4,6,8-triene-13,19-dione
SMILES	c1ccc2c(c1)C3(C(C45C(=O)N(C(C(=O)N4C3N2)(SSSS5)CO)C)O)C67c8ccccc8NC6N9C(=O)C1(N(C(=O)C9(C7O)SS1)C)C(C)C
Canonical_SMILES	OC[C@@]12SSSS[C@@]3(C(=O)N1C)N(C2=O)[C@@H]1Nc2c([C@@]1([C@@H]3O)[C@@]13c4ccccc4N[C@@H]1N1[C@@]4([C@H]3O)SS[C@@](C1=O)(N(C4=O)C)C(C)C)cccc2
InChI	1/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3
InChI_3D	1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27-,28+,29-,30-,31-,32-/m0/s1
AuxInfo	1/0/N:27,28,29,30,2,1,3,4,6,5,7,8,31,32,10,9,11,12,18,17,19,20,15,13,14,16,25,22,21,26,24,23,33,34,37,38,35,36,45,44,43,41,39,40,42,48,49,46,47,51,50/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;;;;s9s17s19;s10s18s20s21;s13s17;s14s18;s15;s16;;;;;s25;s26s27s28;s11s19;s12s20;s15s19s23;s16s20s24;s13s25s29;s14s26s30;d13;d14;d15;d16;s17;s18;s31;s24;s23;s25;s26s46;s47;s48s50;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s34;s43;s44;s45;/rC:;3.371,1.1268,0;-.5,-.866,0;4.3656,1.2313,0;1,0,0;2.9643,.2132,0;0,-1.7321,0;4.9533,.4223,0;1.5,-.866,0;3.5521,-.5958,0;1,-1.7321,0;4.5466,-.4913,0;5.0608,-1.4103,0;2.601,-4.0702,0;4.0608,-3.1424,0;4.5901,-3.8611,0;3.3917,-.6672,0;2.601,-2.2431,0;2.5827,-2.0685,0;4.2102,-2.0739,0;2.4781,-1.0739,0;3.3442,-1.5739,0;4.0608,-1.4103,0;3.0078,-3.1566,0;5.0608,-3.1424,0;4.1833,-4.7746,0;5.1111,-5.842,0;4.0438,-6.7698,0;7.3108,-2.2764,0;2.477,-6.4779,0;6.7053,-3.7409,0;4.1136,-5.7722,0;1.6691,-2.4752,0;4.9533,-1.4048,0;3.5608,-2.2764,0;4.0023,-3.0521,0;5.5608,-2.2764,0;3.1888,-4.8792,0;5.5608,-.5443,0;1.6065,-4.1747,0;3.5608,-4.0084,0;5.5846,-3.7566,0;4.2007,-.0794,0;1.5724,-.8273,0;7.645,-4.083,0;2.0078,-3.1566,0;7.359,-5.0708,0;4.8872,-4.1272,0;1.5078,-2.2906,0;6.5929,-4.428,0;5.6532,-4.77,0;-.25,.433,0;3.0771,1.5313,0;-1,-.866,0;4.5689,1.6881,0;1.25,.433,0;2.467,.161,0;-.25,-2.1651,0;5.4506,.4745,0;3.1417,-.2342,0;2.168,-2.4931,0;2.9542,-1.7339,0;4.6432,-2.3239,0;5.146,-5.3432,0;5.0763,-6.3408,0;5.6099,-5.8768,0;4.5426,-6.8047,0;3.545,-6.7349,0;4.0089,-7.2686,0;7.3108,-2.7764,0;7.3108,-1.7764,0;7.8108,-2.2764,0;2.9338,-6.6812,0;2.0202,-6.2745,0;2.2737,-6.9347,0;6.8763,-3.2711,0;6.5343,-4.2108,0;3.6148,-5.7373,0;1.5652,-2.9643,0;5.4424,-1.5088,0;4.1484,.4178,0;1.7758,-.3705,0;8.028,-3.7616,0;
Duplicates	ChEBI182008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182008.sdf