CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39392 (12742)

Formula C₂₃H₂₄O₄S

MW 396.5

InChIKey UGWALRUNBSBTGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.7757

PSA 81.81

MR 110.118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.96441

PM7_Total_Energy_ev -4505.3993

PM7_Electronic_Energy_ev -38916.51872

PM7_Dipole_Debye 4.07746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 378.92

PM7_COSMO_Volue_cubic_ang 498.57

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.6068175802846723

OPENEYE_Name (5-benzyl-3-furyl)methyl (1~{R},3~{S})-2,2-dimethyl-3-[(~{E})-(2-oxotetrahydrothiophen-3-ylidene)methyl]cyclopropanecarboxylate

SMILES c1ccc(cc1)Cc2cc(co2)COC(=O)C3C(C3(C)C)C=C4C(=O)SCC4

Canonical_SMILES O=C([C@@H]1[C@@H](C1(C)C)/C=C/1CCSC1=O)OCc1coc(c1)Cc1ccccc1

InChI 1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3

InChI_3D 1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1

AuxInfo 1/0/N:20,21,1,2,3,4,5,15,16,22,6,13,7,23,8,9,11,10,17,18,14,12,19,25,24,26,27,28/E:(1,2)(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s11;w11;;s11;s15;s13;s14s17;s17s18;s19;s19;s8s10;s9;d12;d14;s7s10;s14s23;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-4.1211,2.1895,0;-3.3802,2.8611,0;-3.9156,1.2108,0;-2.4241,2.5509,0;-2.9595,.9006,0;;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-.3065,.9518,0;1.7733,-3.5272,0;1.5965,-4.5114,0;2.6729,-3.0906,0;3.1698,-1.5161,0;.8893,-3.0565,0;.1667,-3.7501,0;3.5009,-3.6514,0;4.1967,-2.9331,0;4.4724,-3.8963,0;4.3469,-5.6418,0;6.213,-3.7155,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.291,-5.2309,0;3.5776,-.6031,0;.5008,1.5426,0;2.1751,-1.6195,0;.6062,-4.6534,0;-4.5967,2.3438,0;-3.485,3.35,0;-4.2876,.8766,0;-2.0536,2.8867,0;-2.8568,.4113,0;-.2944,-.4041,0;1.789,1.1056,0;2.7088,-2.5919,0;.507,-2.7343,0;1.1695,-2.6424,0;-.2577,-4.0143,0;-.1402,-3.3553,0;3.2965,-4.1077,0;4.6463,-2.7143,0;3.8482,-5.606,0;4.8456,-5.6777,0;4.3111,-6.1406,0;6.2647,-4.2128,0;6.1613,-3.2182,0;6.7103,-3.6639,0;-1.1034,1.736,0;-1.412,.7848,0;1.9932,-.5163,0;1.1834,-1.1031,0;

Duplicates ChEBI39392

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39392.sdf

Formula	C₂₃H₂₄O₄S
MW	396.5
InChIKey	UGWALRUNBSBTGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.7757
PSA	81.81
MR	110.118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.96441
PM7_Total_Energy_ev	-4505.3993
PM7_Electronic_Energy_ev	-38916.51872
PM7_Dipole_Debye	4.07746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	378.92
PM7_COSMO_Volue_cubic_ang	498.57
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.6068175802846723
OPENEYE_Name	(5-benzyl-3-furyl)methyl (1~{R},3~{S})-2,2-dimethyl-3-[(~{E})-(2-oxotetrahydrothiophen-3-ylidene)methyl]cyclopropanecarboxylate
SMILES	c1ccc(cc1)Cc2cc(co2)COC(=O)C3C(C3(C)C)C=C4C(=O)SCC4
Canonical_SMILES	O=C([C@@H]1[C@@H](C1(C)C)/C=C/1CCSC1=O)OCc1coc(c1)Cc1ccccc1
InChI	1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3
InChI_3D	1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1
AuxInfo	1/0/N:20,21,1,2,3,4,5,15,16,22,6,13,7,23,8,9,11,10,17,18,14,12,19,25,24,26,27,28/E:(1,2)(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s11;w11;;s11;s15;s13;s14s17;s17s18;s19;s19;s8s10;s9;d12;d14;s7s10;s14s23;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-4.1211,2.1895,0;-3.3802,2.8611,0;-3.9156,1.2108,0;-2.4241,2.5509,0;-2.9595,.9006,0;;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-.3065,.9518,0;1.7733,-3.5272,0;1.5965,-4.5114,0;2.6729,-3.0906,0;3.1698,-1.5161,0;.8893,-3.0565,0;.1667,-3.7501,0;3.5009,-3.6514,0;4.1967,-2.9331,0;4.4724,-3.8963,0;4.3469,-5.6418,0;6.213,-3.7155,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.291,-5.2309,0;3.5776,-.6031,0;.5008,1.5426,0;2.1751,-1.6195,0;.6062,-4.6534,0;-4.5967,2.3438,0;-3.485,3.35,0;-4.2876,.8766,0;-2.0536,2.8867,0;-2.8568,.4113,0;-.2944,-.4041,0;1.789,1.1056,0;2.7088,-2.5919,0;.507,-2.7343,0;1.1695,-2.6424,0;-.2577,-4.0143,0;-.1402,-3.3553,0;3.2965,-4.1077,0;4.6463,-2.7143,0;3.8482,-5.606,0;4.8456,-5.6777,0;4.3111,-6.1406,0;6.2647,-4.2128,0;6.1613,-3.2182,0;6.7103,-3.6639,0;-1.1034,1.736,0;-1.412,.7848,0;1.9932,-.5163,0;1.1834,-1.1031,0;
Duplicates	ChEBI39392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39392.sdf