CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31288 (9275)

Formula C₃₈H₄₂N₈O₆S₂

MW 770.92

InChIKey IWXAZSAGYJHXPX-WBVQLJJXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.65

logP 8.4376

PSA 247.42

MR 211.112

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.30731

PM7_Total_Energy_ev -8849.47368

PM7_Electronic_Energy_ev -109969.6242

PM7_Dipole_Debye 3.21974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 633.2

PM7_COSMO_Volue_cubic_ang 917.56

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.4773647421450353

OPENEYE_Name [(~{E})-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(~{E})-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-benzoyloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] benzoate

SMILES c1ccc(cc1)C(=O)OCCC(=C(C)N(C=O)Cc2cnc(nc2N)C)SSC(=C(C)N(C=O)Cc3cnc(nc3N)C)CCOC(=O)c4ccccc4

Canonical_SMILES O=CN(/C(=C(/SS/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C

InChI 1/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/f/h39-40H2

InChI_3D 1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+

AuxInfo 1/1/N:31,32,29,30,1,2,3,4,5,6,7,8,9,10,35,36,37,38,11,12,33,34,21,22,25,26,19,20,13,14,15,16,27,28,17,18,23,24,43,44,39,40,41,42,45,46,47,48,49,50,51,52,53,54/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)(49,50)(51,52)(53,54)/gE:(1,2)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11;d12;s15;s16;;;;;s13;s14;;;w25;w26;s19;s20;s25;s26;s15;s16;s27;s28;s35;s36;s11d19;s12d20;d17s19;d18s20;s17;s18;s21s25s33;s22s26s34;d21;d22;d23;d24;s23s37;s24s38;s27;s28s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s43;s44;s44;/rC:-2.5877,-7.514,0;-6.0726,7.502,0;-3.4559,-7.0177,0;-1.7209,-7.0153,0;-5.2044,7.0057,0;-6.9394,7.0033,0;-3.4573,-6.0125,0;-1.7223,-6.0101,0;-5.203,6.0005,0;-6.938,5.9981,0;0,1.0051,0;-9.5321,.4882,0;-2.5905,-5.5036,0;-6.0698,5.4916,0;;-8.6602,-.012,0;.8674,-.4976,0;-8.6602,-1.012,0;1.7348,1.0051,0;-10.3953,-1.0166,0;-1.7293,-2.0024,0;-6.931,1.9904,0;-2.5919,-4.5036,0;-6.0684,4.4916,0;-2.5974,-.5036,0;-6.0629,.4916,0;-3.4627,-1.0048,0;-5.1975,.9928,0;2.6023,1.5026,0;-11.2585,-1.5215,0;-2.5988,.4964,0;-6.0615,-.5084,0;-.8653,-.5012,0;-7.7949,.4892,0;-3.4613,-2.0048,0;-5.1989,1.9928,0;-3.4599,-3.0048,0;-5.2003,2.9928,0;.8674,1.5126,0;-10.4039,-.0117,0;1.7348,0,0;-9.5235,-1.5167,0;.8674,-1.4976,0;-7.7928,-1.5096,0;-1.7307,-1.0024,0;-6.9296,.9904,0;-.8626,-2.5012,0;-7.7977,2.4892,0;-1.7265,-4.0024,0;-6.9337,3.9904,0;-3.4586,-4.0048,0;-5.2017,3.9928,0;-4.3294,-.506,0;-4.3308,.494,0;-2.587,-8.014,0;-6.0732,8.002,0;-3.8882,-7.2689,0;-1.2879,-7.2653,0;-4.7721,7.2569,0;-7.3724,7.2533,0;-3.8914,-5.7644,0;-1.2889,-5.7608,0;-4.7689,5.7524,0;-7.3714,5.7488,0;-.4337,1.2538,0;-9.532,.9882,0;-2.162,-2.253,0;-6.4983,2.241,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-11.5109,-1.0899,0;-11.0061,-1.9531,0;-11.6901,-1.7739,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-5.5615,-.5077,0;-6.5615,-.5091,0;-6.0608,-1.0084,0;-.6147,-.9339,0;-1.1159,-.0685,0;-8.0455,.9219,0;-7.5443,.0566,0;-2.9613,-2.0041,0;-3.9613,-2.0055,0;-5.6989,1.9921,0;-4.6989,1.9935,0;-2.96,-3.0041,0;-3.9599,-3.0055,0;-5.7003,2.9921,0;-4.7003,2.9935,0;1.3004,-1.7476,0;.4344,-1.7476,0;-7.3605,-1.2584,0;-7.7915,-2.0096,0;

Duplicates ChEBI31288

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31288.sdf

Formula	C₃₈H₄₂N₈O₆S₂
MW	770.92
InChIKey	IWXAZSAGYJHXPX-WBVQLJJXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.65
logP	8.4376
PSA	247.42
MR	211.112
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.30731
PM7_Total_Energy_ev	-8849.47368
PM7_Electronic_Energy_ev	-109969.6242
PM7_Dipole_Debye	3.21974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	633.2
PM7_COSMO_Volue_cubic_ang	917.56
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.4773647421450353
OPENEYE_Name	[(~{E})-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(~{E})-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-benzoyloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCCC(=C(C)N(C=O)Cc2cnc(nc2N)C)SSC(=C(C)N(C=O)Cc3cnc(nc3N)C)CCOC(=O)c4ccccc4
Canonical_SMILES	O=CN(/C(=C(/SS/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C
InChI	1/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/f/h39-40H2
InChI_3D	1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
AuxInfo	1/1/N:31,32,29,30,1,2,3,4,5,6,7,8,9,10,35,36,37,38,11,12,33,34,21,22,25,26,19,20,13,14,15,16,27,28,17,18,23,24,43,44,39,40,41,42,45,46,47,48,49,50,51,52,53,54/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)(49,50)(51,52)(53,54)/gE:(1,2)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11;d12;s15;s16;;;;;s13;s14;;;w25;w26;s19;s20;s25;s26;s15;s16;s27;s28;s35;s36;s11d19;s12d20;d17s19;d18s20;s17;s18;s21s25s33;s22s26s34;d21;d22;d23;d24;s23s37;s24s38;s27;s28s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s43;s44;s44;/rC:-2.5877,-7.514,0;-6.0726,7.502,0;-3.4559,-7.0177,0;-1.7209,-7.0153,0;-5.2044,7.0057,0;-6.9394,7.0033,0;-3.4573,-6.0125,0;-1.7223,-6.0101,0;-5.203,6.0005,0;-6.938,5.9981,0;0,1.0051,0;-9.5321,.4882,0;-2.5905,-5.5036,0;-6.0698,5.4916,0;;-8.6602,-.012,0;.8674,-.4976,0;-8.6602,-1.012,0;1.7348,1.0051,0;-10.3953,-1.0166,0;-1.7293,-2.0024,0;-6.931,1.9904,0;-2.5919,-4.5036,0;-6.0684,4.4916,0;-2.5974,-.5036,0;-6.0629,.4916,0;-3.4627,-1.0048,0;-5.1975,.9928,0;2.6023,1.5026,0;-11.2585,-1.5215,0;-2.5988,.4964,0;-6.0615,-.5084,0;-.8653,-.5012,0;-7.7949,.4892,0;-3.4613,-2.0048,0;-5.1989,1.9928,0;-3.4599,-3.0048,0;-5.2003,2.9928,0;.8674,1.5126,0;-10.4039,-.0117,0;1.7348,0,0;-9.5235,-1.5167,0;.8674,-1.4976,0;-7.7928,-1.5096,0;-1.7307,-1.0024,0;-6.9296,.9904,0;-.8626,-2.5012,0;-7.7977,2.4892,0;-1.7265,-4.0024,0;-6.9337,3.9904,0;-3.4586,-4.0048,0;-5.2017,3.9928,0;-4.3294,-.506,0;-4.3308,.494,0;-2.587,-8.014,0;-6.0732,8.002,0;-3.8882,-7.2689,0;-1.2879,-7.2653,0;-4.7721,7.2569,0;-7.3724,7.2533,0;-3.8914,-5.7644,0;-1.2889,-5.7608,0;-4.7689,5.7524,0;-7.3714,5.7488,0;-.4337,1.2538,0;-9.532,.9882,0;-2.162,-2.253,0;-6.4983,2.241,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-11.5109,-1.0899,0;-11.0061,-1.9531,0;-11.6901,-1.7739,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-5.5615,-.5077,0;-6.5615,-.5091,0;-6.0608,-1.0084,0;-.6147,-.9339,0;-1.1159,-.0685,0;-8.0455,.9219,0;-7.5443,.0566,0;-2.9613,-2.0041,0;-3.9613,-2.0055,0;-5.6989,1.9921,0;-4.6989,1.9935,0;-2.96,-3.0041,0;-3.9599,-3.0055,0;-5.7003,2.9921,0;-4.7003,2.9935,0;1.3004,-1.7476,0;.4344,-1.7476,0;-7.3605,-1.2584,0;-7.7915,-2.0096,0;
Duplicates	ChEBI31288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31288.sdf