CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194283 (107550)

Formula C₂₆H₂₆N₄O₄S

MW 490.58

InChIKey AZJUFRDUYTYIHV-XRJCTRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.5949

PSA 140.78

MR 136.328

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.44169

PM7_Total_Energy_ev -5646.80467

PM7_Electronic_Energy_ev -55088.52728

PM7_Dipole_Debye 2.00103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 429

PM7_COSMO_Volue_cubic_ang 592.27

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.9765663290513835

OPENEYE_Name [(~{Z})-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-benzoylsulfanyl-pent-3-enyl] benzoate

SMILES c1ccc(cc1)C(=O)OCCC(=C(C)N(C=O)Cc2cnc(nc2N)C)SC(=O)c3ccccc3

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

InChI 1/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/f/h27H2

InChI_3D 1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-

AuxInfo 1/1/N:23,22,1,2,3,4,5,6,7,8,9,10,25,26,11,24,17,20,16,12,13,14,21,15,18,19,29,27,28,30,31,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s14;;;s12;s13;;w20;s16;s20;s14;s21;s25;s11d16;d15s16;s15;s17s20s24;d17;d18;d19;s18s26;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-9.5374,1.492,0;-4.3225,-5.5164,0;-8.6735,1.9957,0;-9.5389,.492,0;-3.4557,-5.0177,0;-5.1907,-5.0201,0;-7.8022,1.4943,0;-8.6677,-.0094,0;-3.4571,-4.0125,0;-5.1921,-4.0149,0;0,1.0051,0;-7.7949,.4892,0;-4.3253,-3.506,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;-6.9282,-.0096,0;-4.3267,-2.506,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;2.6023,1.5026,0;-2.5988,.4964,0;-.8653,-.5012,0;-4.3294,-.506,0;-5.1961,-.0072,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.5946,-2.5036,0;-6.9268,-1.0096,0;-5.1934,-2.0072,0;-6.0629,.4916,0;-3.4613,-2.0048,0;-9.9707,1.7414,0;-4.3218,-6.0164,0;-8.6749,2.4957,0;-9.9719,.242,0;-3.0227,-5.2677,0;-5.623,-5.2713,0;-7.3703,1.7462,0;-8.6684,-.5094,0;-3.0237,-3.7632,0;-5.6262,-3.7668,0;-.4337,1.2538,0;-1.2959,-2.2518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.5788,-.9393,0;-4.08,-.0726,0;-5.4455,-.4405,0;-4.9467,.4262,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates ChEBI194283

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194283.sdf

Formula	C₂₆H₂₆N₄O₄S
MW	490.58
InChIKey	AZJUFRDUYTYIHV-XRJCTRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.5949
PSA	140.78
MR	136.328
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.44169
PM7_Total_Energy_ev	-5646.80467
PM7_Electronic_Energy_ev	-55088.52728
PM7_Dipole_Debye	2.00103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	429
PM7_COSMO_Volue_cubic_ang	592.27
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.9765663290513835
OPENEYE_Name	[(~{Z})-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-benzoylsulfanyl-pent-3-enyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCCC(=C(C)N(C=O)Cc2cnc(nc2N)C)SC(=O)c3ccccc3
Canonical_SMILES	O=CN(/C(=C(SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C
InChI	1/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/f/h27H2
InChI_3D	1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-
AuxInfo	1/1/N:23,22,1,2,3,4,5,6,7,8,9,10,25,26,11,24,17,20,16,12,13,14,21,15,18,19,29,27,28,30,31,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;s14;;;s12;s13;;w20;s16;s20;s14;s21;s25;s11d16;d15s16;s15;s17s20s24;d17;d18;d19;s18s26;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-9.5374,1.492,0;-4.3225,-5.5164,0;-8.6735,1.9957,0;-9.5389,.492,0;-3.4557,-5.0177,0;-5.1907,-5.0201,0;-7.8022,1.4943,0;-8.6677,-.0094,0;-3.4571,-4.0125,0;-5.1921,-4.0149,0;0,1.0051,0;-7.7949,.4892,0;-4.3253,-3.506,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;-6.9282,-.0096,0;-4.3267,-2.506,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;2.6023,1.5026,0;-2.5988,.4964,0;-.8653,-.5012,0;-4.3294,-.506,0;-5.1961,-.0072,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-2.5946,-2.5036,0;-6.9268,-1.0096,0;-5.1934,-2.0072,0;-6.0629,.4916,0;-3.4613,-2.0048,0;-9.9707,1.7414,0;-4.3218,-6.0164,0;-8.6749,2.4957,0;-9.9719,.242,0;-3.0227,-5.2677,0;-5.623,-5.2713,0;-7.3703,1.7462,0;-8.6684,-.5094,0;-3.0237,-3.7632,0;-5.6262,-3.7668,0;-.4337,1.2538,0;-1.2959,-2.2518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.5788,-.9393,0;-4.08,-.0726,0;-5.4455,-.4405,0;-4.9467,.4262,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	ChEBI194283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194283.sdf