CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199453_t0 (2542416)

Formula C₂₇H₂₃N₃O₅S

MW 501.56

InChIKey LTQRMELYLZATFY-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 6.8869

PSA 154.34

MR 140.878

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.70805

PM7_Total_Energy_ev -5833.03439

PM7_Electronic_Energy_ev -55319.9098

PM7_Dipole_Debye 6.14623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.896

PM7_COSMO_Area_square_ang 446.71

PM7_COSMO_Volue_cubic_ang 628.72

PM7_Electron_Affinity_ev 1.896

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -5.5315

PM7_Electronigativity_ev 5.5315

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 4.208154621097511

OPENEYE_Name 4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol

SMILES c1cc(ccc1c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C)[N+](=O)[O-]

Canonical_SMILES C=CCc1cc(CSc2nnc(o2)c2ccc(cc2)[N](=O)O)c(c(c1)c1ccc(c(c1)CC=C)O)O

InChI 1/C27H23N3O5S/c1-3-5-17-13-21(25(32)23(14-17)19-9-12-24(31)20(15-19)6-4-2)16-36-27-29-28-26(35-27)18-7-10-22(11-8-18)30(33)34/h3-4,7-15,31-32H,1-2,5-6,16H2

InChI_3D 1S/C27H24N3O5S/c1-3-5-17-13-21(25(32)23(14-17)19-9-12-24(31)20(15-19)6-4-2)16-36-27-29-28-26(35-27)18-7-10-22(11-8-18)30(33)34/h3-4,7-15,31-32H,1-2,5-6,16H2,(H,33,34)

AuxInfo 1/0/N:21,22,23,24,25,26,1,2,3,4,5,6,9,8,7,27,13,10,11,14,15,16,12,17,18,19,20,28,29,30,34,35,31,32,33,36/E:(7,8)(10,11)(33,34)/CRV:30.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;d8s11;s8d9;s7;s9;s4d5;s6d14;s12d15;s10;;;;d21;d22;s13s23;s14s24;s15;d19;d20s28;s16;s30;d30;s19s20;s17;s18;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s34;s35;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-7.4425,-1.7696,0;2.1144,1.5955,0;2.6482,-.0554,0;-8.4005,-1.4651,0;-6.9168,-.1162,0;-5.5403,-2.3792,0;-3.8444,-2.0128,0;.9515,.3077,0;-6.7056,-1.0937,0;-5.7526,-1.3967,0;-4.5873,-2.6823,0;-7.8748,.1884,0;-4.0567,-1.0302,0;2.8644,.9263,0;-8.6215,-.4845,0;-5.0119,-.7172,0;;-1.6198,0,0;-4.9058,-5.3088,0;-7.5563,2.8149,0;-4.1649,-4.6372,0;-8.2972,2.1433,0;-4.3761,-3.6597,0;-8.086,1.1658,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;3.8159,1.2339,0;4.0251,2.2118,0;4.5581,.5638,0;-.8125,.5908,0;-9.5745,-.1815,0;-5.2231,.2602,0;-2.571,.3086,0;.7863,1.6207,0;1.5864,-.8534,0;-7.3348,-2.2579,0;2.2176,2.0847,0;3.0183,-.3916,0;-8.7689,-1.8031,0;-6.5469,.2202,0;-5.9102,-2.7156,0;-3.3686,-2.1664,0;-4.8002,-5.7975,0;-5.3818,-5.1559,0;-7.6619,3.3036,0;-7.0802,2.662,0;-3.6888,-4.7901,0;-8.7732,2.2962,0;-3.8874,-3.5541,0;-4.8648,-3.7653,0;-8.5747,1.0602,0;-7.5973,1.2714,0;-3.6486,.0106,0;-2.9791,-.7322,0;-9.9439,-.5184,0;-4.8526,.596,0;

Duplicates CHEMBL5199453_t0;CHEMBL5199453_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199453_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199453_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199453_t0.sdf

Formula	C₂₇H₂₃N₃O₅S
MW	501.56
InChIKey	LTQRMELYLZATFY-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	6.8869
PSA	154.34
MR	140.878
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.70805
PM7_Total_Energy_ev	-5833.03439
PM7_Electronic_Energy_ev	-55319.9098
PM7_Dipole_Debye	6.14623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.896
PM7_COSMO_Area_square_ang	446.71
PM7_COSMO_Volue_cubic_ang	628.72
PM7_Electron_Affinity_ev	1.896
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-5.5315
PM7_Electronigativity_ev	5.5315
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	4.208154621097511
OPENEYE_Name	4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol
SMILES	c1cc(ccc1c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C)[N+](=O)[O-]
Canonical_SMILES	C=CCc1cc(CSc2nnc(o2)c2ccc(cc2)[N](=O)O)c(c(c1)c1ccc(c(c1)CC=C)O)O
InChI	1/C27H23N3O5S/c1-3-5-17-13-21(25(32)23(14-17)19-9-12-24(31)20(15-19)6-4-2)16-36-27-29-28-26(35-27)18-7-10-22(11-8-18)30(33)34/h3-4,7-15,31-32H,1-2,5-6,16H2
InChI_3D	1S/C27H24N3O5S/c1-3-5-17-13-21(25(32)23(14-17)19-9-12-24(31)20(15-19)6-4-2)16-36-27-29-28-26(35-27)18-7-10-22(11-8-18)30(33)34/h3-4,7-15,31-32H,1-2,5-6,16H2,(H,33,34)
AuxInfo	1/0/N:21,22,23,24,25,26,1,2,3,4,5,6,9,8,7,27,13,10,11,14,15,16,12,17,18,19,20,28,29,30,34,35,31,32,33,36/E:(7,8)(10,11)(33,34)/CRV:30.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;d8s11;s8d9;s7;s9;s4d5;s6d14;s12d15;s10;;;;d21;d22;s13s23;s14s24;s15;d19;d20s28;s16;s30;d30;s19s20;s17;s18;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s34;s35;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-7.4425,-1.7696,0;2.1144,1.5955,0;2.6482,-.0554,0;-8.4005,-1.4651,0;-6.9168,-.1162,0;-5.5403,-2.3792,0;-3.8444,-2.0128,0;.9515,.3077,0;-6.7056,-1.0937,0;-5.7526,-1.3967,0;-4.5873,-2.6823,0;-7.8748,.1884,0;-4.0567,-1.0302,0;2.8644,.9263,0;-8.6215,-.4845,0;-5.0119,-.7172,0;;-1.6198,0,0;-4.9058,-5.3088,0;-7.5563,2.8149,0;-4.1649,-4.6372,0;-8.2972,2.1433,0;-4.3761,-3.6597,0;-8.086,1.1658,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;3.8159,1.2339,0;4.0251,2.2118,0;4.5581,.5638,0;-.8125,.5908,0;-9.5745,-.1815,0;-5.2231,.2602,0;-2.571,.3086,0;.7863,1.6207,0;1.5864,-.8534,0;-7.3348,-2.2579,0;2.2176,2.0847,0;3.0183,-.3916,0;-8.7689,-1.8031,0;-6.5469,.2202,0;-5.9102,-2.7156,0;-3.3686,-2.1664,0;-4.8002,-5.7975,0;-5.3818,-5.1559,0;-7.6619,3.3036,0;-7.0802,2.662,0;-3.6888,-4.7901,0;-8.7732,2.2962,0;-3.8874,-3.5541,0;-4.8648,-3.7653,0;-8.5747,1.0602,0;-7.5973,1.2714,0;-3.6486,.0106,0;-2.9791,-.7322,0;-9.9439,-.5184,0;-4.8526,.596,0;
Duplicates	CHEMBL5199453_t0;CHEMBL5199453_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199453_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199453_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199453_t0.sdf