CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13416 (11164)

Formula C₃₂H₄₆N₈O₆S₂

MW 702.89

InChIKey CKHJPWQVLKHBIH-IPOVTNHPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 95

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 3.08

logP 7.122

PSA 247.42

MR 190.537

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.24007

PM7_Total_Energy_ev -8168.18136

PM7_Electronic_Energy_ev -98634.91927

PM7_Dipole_Debye 3.53558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 609.16

PM7_COSMO_Volue_cubic_ang 851.58

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.3970274317519213

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-(2-methylpropanoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate

SMILES c1c(c(nc(n1)C)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(C=O)Cc2cnc(nc2N)C)CCOC(=O)C(C)C)C

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

InChI 1/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/f/h33-34H2

InChI_3D 1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+

AuxInfo 1/1/N:21,22,23,24,19,20,17,18,27,28,29,30,1,2,25,26,9,10,31,32,11,12,7,8,3,4,13,14,5,6,15,16,37,38,33,34,35,36,39,40,41,42,43,44,45,46,47,48/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)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;;;;;w11;w12;;;s7;s8;s11;s12;;;;;s3;s4;s13;s14;s27;s28;s15s21s22;s16s23s24;s1d7;s2d8;d5s7;d6s8;s5;s6;s9s11s25;s10s12s26;d9;d10;d15;d16;s15s29;s16s30;s13;s14s47;s1;s2;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;/rC:0,1.0051,0;-9.5321,.4882,0;;-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;-2.5974,-.5036,0;-6.0629,.4916,0;-3.4627,-1.0048,0;-5.1975,.9928,0;-4.3239,-4.506,0;-6.0684,4.4916,0;2.6023,1.5026,0;-11.2585,-1.5215,0;-2.5988,.4964,0;-6.0615,-.5084,0;-5.3225,-5.5074,0;-3.3225,-5.5046,0;-7.0698,5.4902,0;-5.0698,5.493,0;-.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;-4.3225,-5.506,0;-6.0698,5.4916,0;.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;-5.1906,-4.0072,0;-6.9337,3.9904,0;-3.4586,-4.0048,0;-5.2017,3.9928,0;-4.3294,-.506,0;-4.3308,.494,0;-.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;-5.3232,-5.0074,0;-5.3218,-6.0074,0;-5.8225,-5.5081,0;-3.3218,-6.0046,0;-3.3232,-5.0046,0;-2.8225,-5.5039,0;-7.0691,4.9902,0;-7.0705,5.9902,0;-7.5698,5.4895,0;-5.0705,5.993,0;-5.0691,4.993,0;-4.5698,5.4937,0;-.6147,-.9339,0;-1.1159,-.0685,0;-8.0455,.9219,0;-7.5443,.0566,0;-3.9613,-2.0055,0;-2.9613,-2.0041,0;-5.6989,1.9921,0;-4.6989,1.9935,0;-3.9599,-3.0055,0;-2.96,-3.0041,0;-5.7003,2.9921,0;-4.7003,2.9935,0;-4.3218,-6.006,0;-6.0705,5.9916,0;1.3004,-1.7476,0;.4344,-1.7476,0;-7.3605,-1.2584,0;-7.7915,-2.0096,0;

Duplicates DB13416

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13416.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13416.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13416.sdf

Formula	C₃₂H₄₆N₈O₆S₂
MW	702.89
InChIKey	CKHJPWQVLKHBIH-IPOVTNHPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	95
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	3.08
logP	7.122
PSA	247.42
MR	190.537
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.24007
PM7_Total_Energy_ev	-8168.18136
PM7_Electronic_Energy_ev	-98634.91927
PM7_Dipole_Debye	3.53558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	609.16
PM7_COSMO_Volue_cubic_ang	851.58
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.3970274317519213
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-(2-methylpropanoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate
SMILES	c1c(c(nc(n1)C)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(C=O)Cc2cnc(nc2N)C)CCOC(=O)C(C)C)C
Canonical_SMILES	O=CN(/C(=C(/SS/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/CCOC(=O)C(C)C)CCOC(=O)C(C)C)/C)Cc1cnc(nc1N)C
InChI	1/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/f/h33-34H2
InChI_3D	1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+
AuxInfo	1/1/N:21,22,23,24,19,20,17,18,27,28,29,30,1,2,25,26,9,10,31,32,11,12,7,8,3,4,13,14,5,6,15,16,37,38,33,34,35,36,39,40,41,42,43,44,45,46,47,48/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)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;;;;;w11;w12;;;s7;s8;s11;s12;;;;;s3;s4;s13;s14;s27;s28;s15s21s22;s16s23s24;s1d7;s2d8;d5s7;d6s8;s5;s6;s9s11s25;s10s12s26;d9;d10;d15;d16;s15s29;s16s30;s13;s14s47;s1;s2;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;/rC:0,1.0051,0;-9.5321,.4882,0;;-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;-2.5974,-.5036,0;-6.0629,.4916,0;-3.4627,-1.0048,0;-5.1975,.9928,0;-4.3239,-4.506,0;-6.0684,4.4916,0;2.6023,1.5026,0;-11.2585,-1.5215,0;-2.5988,.4964,0;-6.0615,-.5084,0;-5.3225,-5.5074,0;-3.3225,-5.5046,0;-7.0698,5.4902,0;-5.0698,5.493,0;-.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;-4.3225,-5.506,0;-6.0698,5.4916,0;.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;-5.1906,-4.0072,0;-6.9337,3.9904,0;-3.4586,-4.0048,0;-5.2017,3.9928,0;-4.3294,-.506,0;-4.3308,.494,0;-.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;-5.3232,-5.0074,0;-5.3218,-6.0074,0;-5.8225,-5.5081,0;-3.3218,-6.0046,0;-3.3232,-5.0046,0;-2.8225,-5.5039,0;-7.0691,4.9902,0;-7.0705,5.9902,0;-7.5698,5.4895,0;-5.0705,5.993,0;-5.0691,4.993,0;-4.5698,5.4937,0;-.6147,-.9339,0;-1.1159,-.0685,0;-8.0455,.9219,0;-7.5443,.0566,0;-3.9613,-2.0055,0;-2.9613,-2.0041,0;-5.6989,1.9921,0;-4.6989,1.9935,0;-3.9599,-3.0055,0;-2.96,-3.0041,0;-5.7003,2.9921,0;-4.7003,2.9935,0;-4.3218,-6.006,0;-6.0705,5.9916,0;1.3004,-1.7476,0;.4344,-1.7476,0;-7.3605,-1.2584,0;-7.7915,-2.0096,0;
Duplicates	DB13416
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13416.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13416.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13416.sdf