CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7437_t1 (3302)

Formula C₂₆H₂₇N₃O₄S₂

MW 509.64

InChIKey UESLQEVRXDEVAS-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 2

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.8

logP 4.3912

PSA 141.34

MR 143.177

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.39107

PM7_Total_Energy_ev -5650.5943

PM7_Electronic_Energy_ev -56674.75987

PM7_Dipole_Debye 4.23691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.921

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 424.23

PM7_COSMO_Volue_cubic_ang 599.29

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 7.921

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 2.598968028912983

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

SMILES c1cnccc1COC(=O)C2C(=NC(=C(C2C3=C(SCCS3)C)C(=O)OCc4ccncc4)C)C

Canonical_SMILES O=C([C@@H]1C(=NC(=C([C@H]1C1=C(C)SCCS1)C(=O)OCc1ccncc1)C)C)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/h4-11,21,23H,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/h4-11,21,23H,12-15H2,1-3H3/t21-,23+/m1/s1

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:(4,5)(6,7)(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;;;;s11;d12;d13;s11;s12;;s19;s11s12s13;s14;s15;s16;s9;s10;s5d6;s7d8;d14s15;d17;d18;s17s25;s18s26;s13s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-.8675,.4975,0;.8675,.4975,0;3.5702,-9.1152,0;1.9413,-9.7125,0;-.8675,1.5027,0;.8675,1.5027,0;3.9163,-10.0589,0;2.2874,-10.6563,0;;2.5845,-8.9468,0;.866,-4.25,0;.5664,-5.9589,0;2.7218,-4.3154,0;-.1241,-4.0764,0;-.4237,-5.7853,0;3.5929,-4.8167,0;.866,-2.5,0;.9107,-6.8978,0;3.5871,-2.8118,0;4.4582,-3.3131,0;1.2062,-5.1904,0;-.4642,-3.136,0;-1.0635,-6.5539,0;3.5914,-5.8167,0;0,-1,0;2.2402,-8.0079,0;0,2.0104,0;3.2767,-10.8343,0;-.774,-4.8432,0;1.7321,-2,0;.2698,-7.6654,0;0,-2,0;1.8959,-7.0691,0;2.7232,-3.3154,0;4.4654,-4.3181,0;-1.3001,.2469,0;1.3001,.2469,0;3.8902,-8.7309,0;1.4488,-9.6262,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4092,-10.1431,0;1.9658,-11.0391,0;1.3585,-4.1637,0;3.9076,-2.428,0;3.2645,-2.4298,0;4.9511,-3.3974,0;4.6277,-2.8427,0;1.5284,-5.5728,0;-.9344,-3.3061,0;.006,-2.966,0;-.6343,-2.6659,0;-.6792,-6.8738,0;-1.4478,-6.234,0;-1.3834,-6.9382,0;3.0914,-5.816,0;4.0914,-5.8175,0;3.5907,-6.3167,0;.5,-1,0;-.5,-1,0;1.7708,-8.1801,0;2.7096,-7.8358,0;

Duplicates ChEBI7437_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t1.sdf

Formula	C₂₆H₂₇N₃O₄S₂
MW	509.64
InChIKey	UESLQEVRXDEVAS-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	2
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.8
logP	4.3912
PSA	141.34
MR	143.177
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.39107
PM7_Total_Energy_ev	-5650.5943
PM7_Electronic_Energy_ev	-56674.75987
PM7_Dipole_Debye	4.23691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.921
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	424.23
PM7_COSMO_Volue_cubic_ang	599.29
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	7.921
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	2.598968028912983
OPENEYE_Name	bis(4-pyridylmethyl) (3~{S},4~{S})-2,6-dimethyl-4-(6-methyl-2,3-dihydro-1,4-dithiin-5-yl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cnccc1COC(=O)C2C(=NC(=C(C2C3=C(SCCS3)C)C(=O)OCc4ccncc4)C)C
Canonical_SMILES	O=C([C@@H]1C(=NC(=C([C@H]1C1=C(C)SCCS1)C(=O)OCc1ccncc1)C)C)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/h4-11,21,23H,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/h4-11,21,23H,12-15H2,1-3H3/t21-,23+/m1/s1
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:(4,5)(6,7)(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;;;;s11;d12;d13;s11;s12;;s19;s11s12s13;s14;s15;s16;s9;s10;s5d6;s7d8;d14s15;d17;d18;s17s25;s18s26;s13s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-.8675,.4975,0;.8675,.4975,0;3.5702,-9.1152,0;1.9413,-9.7125,0;-.8675,1.5027,0;.8675,1.5027,0;3.9163,-10.0589,0;2.2874,-10.6563,0;;2.5845,-8.9468,0;.866,-4.25,0;.5664,-5.9589,0;2.7218,-4.3154,0;-.1241,-4.0764,0;-.4237,-5.7853,0;3.5929,-4.8167,0;.866,-2.5,0;.9107,-6.8978,0;3.5871,-2.8118,0;4.4582,-3.3131,0;1.2062,-5.1904,0;-.4642,-3.136,0;-1.0635,-6.5539,0;3.5914,-5.8167,0;0,-1,0;2.2402,-8.0079,0;0,2.0104,0;3.2767,-10.8343,0;-.774,-4.8432,0;1.7321,-2,0;.2698,-7.6654,0;0,-2,0;1.8959,-7.0691,0;2.7232,-3.3154,0;4.4654,-4.3181,0;-1.3001,.2469,0;1.3001,.2469,0;3.8902,-8.7309,0;1.4488,-9.6262,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4092,-10.1431,0;1.9658,-11.0391,0;1.3585,-4.1637,0;3.9076,-2.428,0;3.2645,-2.4298,0;4.9511,-3.3974,0;4.6277,-2.8427,0;1.5284,-5.5728,0;-.9344,-3.3061,0;.006,-2.966,0;-.6343,-2.6659,0;-.6792,-6.8738,0;-1.4478,-6.234,0;-1.3834,-6.9382,0;3.0914,-5.816,0;4.0914,-5.8175,0;3.5907,-6.3167,0;.5,-1,0;-.5,-1,0;1.7708,-8.1801,0;2.7096,-7.8358,0;
Duplicates	ChEBI7437_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7437_t1.sdf