CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7437_t0 (3301)

Formula C₂₆H₂₇N₃O₄S₂

MW 509.64

InChIKey WKCXIRURXIDOND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.08

logP 5.0709

PSA 141.01

MR 142.409

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.87129

PM7_Total_Energy_ev -5650.93066

PM7_Electronic_Energy_ev -56783.26279

PM7_Dipole_Debye 9.5281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.599

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 422.69

PM7_COSMO_Volue_cubic_ang 602.3

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 7.599

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -3.927

PM7_Electronigativity_ev 3.927

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 2.099854166666667

OPENEYE_Name bis(4-pyridylmethyl) 2,6-dimethyl-4-(6-methyl-2,3-dihydro-1,4-dithiin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cnccc1COC(=O)C2=C(NC(=C(C2C3=C(SCCS3)C)C(=O)OCc4ccncc4)C)C

Canonical_SMILES CC1=C(SCCS1)[C@@H]1C(=C(C)NC(=C1C(=O)OCc1ccncc1)C)C(=O)OCc1ccncc1

InChI 1/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3

InChI_3D 1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,6,7,8,20,19,25,26,14,15,16,9,10,11,12,21,13,17,18,27,28,29,30,31,32,33,35,34/E:(1,2)(4,5,6,7)(8,9,10,11)(14,15)(16,17)(19,20)(21,22)(25,26)(27,28)(30,31)(32,33)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;;;;d11;d12;d13;s11;s12;;s19;s11s12s13;s14;s15;s16;s9;s10;s5d6;s7d8;s14s15;d17;d18;s17s25;s18s26;s13s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-3.2596,-8.8669,0;-4.1227,-7.3618,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1316,-9.367,0;-4.9947,-7.8619,0;;-3.2596,-7.8669,0;.866,-3.5,0;-.0037,-5.0013,0;-1.7234,-4.301,0;1.7358,-4.0039,0;.8661,-5.5052,0;-2.3687,-3.5304,0;.866,-2.5,0;-.8711,-5.4988,0;-3.0535,-5.4147,0;-3.6988,-4.6441,0;.0007,-4.0013,0;2.6011,-3.5026,0;.8617,-6.5051,0;-2.023,-2.592,0;0,-1,0;-1.7415,-6.9963,0;0,2.0104,0;-5.0035,-8.867,0;1.7403,-5.009,0;1.7321,-2,0;-1.7357,-4.9963,0;0,-2,0;-.874,-6.4988,0;-2.069,-5.2394,0;-3.3596,-3.6981,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8269,-9.1175,0;-4.1205,-6.8618,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1315,-9.867,0;-5.4262,-7.6094,0;-3.4866,-5.6647,0;-2.8821,-5.8844,0;-4.1325,-4.3953,0;-4.0199,-5.0274,0;-.1701,-3.5313,0;2.8517,-3.9352,0;2.3505,-3.0699,0;3.0337,-3.2519,0;1.3617,-6.5073,0;.3617,-6.5029,0;.8595,-7.0051,0;-2.4922,-2.4192,0;-1.5538,-2.7649,0;-1.8502,-2.1229,0;.5,-1,0;-.5,-1,0;-1.9902,-6.5625,0;-1.4928,-7.43,0;2.1729,-5.2596,0;

Duplicates ChEBI7437_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t0.sdf

Formula	C₂₆H₂₇N₃O₄S₂
MW	509.64
InChIKey	WKCXIRURXIDOND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.08
logP	5.0709
PSA	141.01
MR	142.409
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.87129
PM7_Total_Energy_ev	-5650.93066
PM7_Electronic_Energy_ev	-56783.26279
PM7_Dipole_Debye	9.5281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.599
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	422.69
PM7_COSMO_Volue_cubic_ang	602.3
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	7.599
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-3.927
PM7_Electronigativity_ev	3.927
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	2.099854166666667
OPENEYE_Name	bis(4-pyridylmethyl) 2,6-dimethyl-4-(6-methyl-2,3-dihydro-1,4-dithiin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cnccc1COC(=O)C2=C(NC(=C(C2C3=C(SCCS3)C)C(=O)OCc4ccncc4)C)C
Canonical_SMILES	CC1=C(SCCS1)[C@@H]1C(=C(C)NC(=C1C(=O)OCc1ccncc1)C)C(=O)OCc1ccncc1
InChI	1/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3
InChI_3D	1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,6,7,8,20,19,25,26,14,15,16,9,10,11,12,21,13,17,18,27,28,29,30,31,32,33,35,34/E:(1,2)(4,5,6,7)(8,9,10,11)(14,15)(16,17)(19,20)(21,22)(25,26)(27,28)(30,31)(32,33)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;;;;d11;d12;d13;s11;s12;;s19;s11s12s13;s14;s15;s16;s9;s10;s5d6;s7d8;s14s15;d17;d18;s17s25;s18s26;s13s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-3.2596,-8.8669,0;-4.1227,-7.3618,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1316,-9.367,0;-4.9947,-7.8619,0;;-3.2596,-7.8669,0;.866,-3.5,0;-.0037,-5.0013,0;-1.7234,-4.301,0;1.7358,-4.0039,0;.8661,-5.5052,0;-2.3687,-3.5304,0;.866,-2.5,0;-.8711,-5.4988,0;-3.0535,-5.4147,0;-3.6988,-4.6441,0;.0007,-4.0013,0;2.6011,-3.5026,0;.8617,-6.5051,0;-2.023,-2.592,0;0,-1,0;-1.7415,-6.9963,0;0,2.0104,0;-5.0035,-8.867,0;1.7403,-5.009,0;1.7321,-2,0;-1.7357,-4.9963,0;0,-2,0;-.874,-6.4988,0;-2.069,-5.2394,0;-3.3596,-3.6981,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8269,-9.1175,0;-4.1205,-6.8618,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1315,-9.867,0;-5.4262,-7.6094,0;-3.4866,-5.6647,0;-2.8821,-5.8844,0;-4.1325,-4.3953,0;-4.0199,-5.0274,0;-.1701,-3.5313,0;2.8517,-3.9352,0;2.3505,-3.0699,0;3.0337,-3.2519,0;1.3617,-6.5073,0;.3617,-6.5029,0;.8595,-7.0051,0;-2.4922,-2.4192,0;-1.5538,-2.7649,0;-1.8502,-2.1229,0;.5,-1,0;-.5,-1,0;-1.9902,-6.5625,0;-1.4928,-7.43,0;2.1729,-5.2596,0;
Duplicates	ChEBI7437_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t0.sdf