CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15958 (12682)

Formula C₂₄H₃₄N₈O₄S₂

MW 562.7

InChIKey GFEGEDUIIYDMOX-NBNNRKRINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.12

logP 4.7082

PSA 235.28

MR 151.834

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.97732

PM7_Total_Energy_ev -6431.26576

PM7_Electronic_Energy_ev -66426.22131

PM7_Dipole_Debye 7.83217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 493.16

PM7_COSMO_Volue_cubic_ang 675.36

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 3.5367476964591287

OPENEYE_Name ~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-~{N}-[(~{Z})-2-[[(~{Z})-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]disulfanyl]-4-hydroxy-1-methyl-but-1-enyl]formamide

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

Canonical_SMILES OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/SS/C(=C(N(Cc1cnc(nc1N)C)C=O)/C)/CCO

InChI 1/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/f/h25-26H2

InChI_3D 1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15-,22-16-

AuxInfo 1/1/N:17,18,15,16,21,22,23,24,1,2,19,20,9,10,11,12,7,8,3,4,13,14,5,6,29,30,25,26,27,28,31,32,35,36,33,34,37,38/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)/gE:(1,2)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;;;;;w11;w12;s7;s8;s11;s12;s3;s4;s13;s14;s21;s22;s1d7;s2d8;d5s7;d6s8;s5;s6;s9s11s19;s10s12s20;d9;d10;s23;s24;s13;s14s37;s1;s2;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s35;s36;/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;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;-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;-.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;-3.0252,-4.2542,0;-5.635,4.2422,0;

Duplicates DB15958

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15958.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15958.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15958.sdf

Formula	C₂₄H₃₄N₈O₄S₂
MW	562.7
InChIKey	GFEGEDUIIYDMOX-NBNNRKRINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.12
logP	4.7082
PSA	235.28
MR	151.834
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.97732
PM7_Total_Energy_ev	-6431.26576
PM7_Electronic_Energy_ev	-66426.22131
PM7_Dipole_Debye	7.83217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	493.16
PM7_COSMO_Volue_cubic_ang	675.36
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	3.5367476964591287
OPENEYE_Name	~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-~{N}-[(~{Z})-2-[[(~{Z})-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]disulfanyl]-4-hydroxy-1-methyl-but-1-enyl]formamide
SMILES	c1c(c(nc(n1)C)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(C=O)Cc2cnc(nc2N)C)CCO)C
Canonical_SMILES	OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/SS/C(=C(N(Cc1cnc(nc1N)C)C=O)/C)/CCO
InChI	1/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/f/h25-26H2
InChI_3D	1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15-,22-16-
AuxInfo	1/1/N:17,18,15,16,21,22,23,24,1,2,19,20,9,10,11,12,7,8,3,4,13,14,5,6,29,30,25,26,27,28,31,32,35,36,33,34,37,38/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)/gE:(1,2)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;;;;;w11;w12;s7;s8;s11;s12;s3;s4;s13;s14;s21;s22;s1d7;s2d8;d5s7;d6s8;s5;s6;s9s11s19;s10s12s20;d9;d10;s23;s24;s13;s14s37;s1;s2;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s35;s36;/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;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;-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;-.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;-3.0252,-4.2542,0;-5.635,4.2422,0;
Duplicates	DB15958
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15958.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15958.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15958.sdf