CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177662 (93925)

Formula C₂₈H₄₂O₄S

MW 474.7

InChIKey RFQHCLMGLJGZNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 6.8815

PSA 82.98

MR 139.064

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.83455

PM7_Total_Energy_ev -5363.70102

PM7_Electronic_Energy_ev -53956.85435

PM7_Dipole_Debye 5.08912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 471.83

PM7_COSMO_Volue_cubic_ang 627.62

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.1627798125072784

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(~{E},1~{R})-4-~{tert}-butylsulfonyl-1-methyl-but-3-enyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C)CC=CS(=O)(=O)C(C)(C)C

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](C/C=C/S(=O)(=O)C(C)(C)C)C)C)/C1

InChI 1/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3

InChI_3D 1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1

AuxInfo 1/0/N:22,6,23,24,25,21,14,9,26,13,8,7,1,11,15,10,12,16,27,3,5,4,19,2,18,17,28,20,32,31,29,30,33/E:(3,4,5)(31,32)/CRV:33.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;w9;s1;s4;s5;s13;s14;;s3s16;s5s11;s12s16;s2s15s18;s20;;;;;s9;s2s22s26;s23s24s25;;;s17;s19;s10s28d29d30;s1;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s31;s32;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;4.4947,3.6231,0;5.4729,3.831,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.2836,3.2902,0;6.4,6.6841,0;7.042,5.424,0;5.1399,6.0421,0;4.1857,2.6721,0;3.2346,2.9811,0;6.091,5.7331,0;6.733,4.473,0;4.8309,5.0911,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.7819,4.782,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;4.1602,3.9947,0;5.8074,3.4594,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.1291,2.8147,0;2.4381,3.7657,0;1.8081,3.4447,0;5.9245,6.8387,0;6.8756,6.5296,0;6.5546,7.1597,0;7.1966,5.8996,0;6.8875,4.9485,0;7.5176,5.2695,0;4.9854,5.5666,0;5.2945,6.5177,0;4.6644,6.1967,0;4.6612,2.5176,0;4.0312,2.1966,0;3.3892,3.4567,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;

Duplicates ChEBI177662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177662.sdf

Formula	C₂₈H₄₂O₄S
MW	474.7
InChIKey	RFQHCLMGLJGZNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	6.8815
PSA	82.98
MR	139.064
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.83455
PM7_Total_Energy_ev	-5363.70102
PM7_Electronic_Energy_ev	-53956.85435
PM7_Dipole_Debye	5.08912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	471.83
PM7_COSMO_Volue_cubic_ang	627.62
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.1627798125072784
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(~{E},1~{R})-4-~{tert}-butylsulfonyl-1-methyl-but-3-enyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C)CC=CS(=O)(=O)C(C)(C)C
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](C/C=C/S(=O)(=O)C(C)(C)C)C)C)/C1
InChI	1/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3
InChI_3D	1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1
AuxInfo	1/0/N:22,6,23,24,25,21,14,9,26,13,8,7,1,11,15,10,12,16,27,3,5,4,19,2,18,17,28,20,32,31,29,30,33/E:(3,4,5)(31,32)/CRV:33.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;w9;s1;s4;s5;s13;s14;;s3s16;s5s11;s12s16;s2s15s18;s20;;;;;s9;s2s22s26;s23s24s25;;;s17;s19;s10s28d29d30;s1;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s31;s32;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;4.4947,3.6231,0;5.4729,3.831,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.2836,3.2902,0;6.4,6.6841,0;7.042,5.424,0;5.1399,6.0421,0;4.1857,2.6721,0;3.2346,2.9811,0;6.091,5.7331,0;6.733,4.473,0;4.8309,5.0911,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.7819,4.782,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;4.1602,3.9947,0;5.8074,3.4594,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.1291,2.8147,0;2.4381,3.7657,0;1.8081,3.4447,0;5.9245,6.8387,0;6.8756,6.5296,0;6.5546,7.1597,0;7.1966,5.8996,0;6.8875,4.9485,0;7.5176,5.2695,0;4.9854,5.5666,0;5.2945,6.5177,0;4.6644,6.1967,0;4.6612,2.5176,0;4.0312,2.1966,0;3.3892,3.4567,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;
Duplicates	ChEBI177662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177662.sdf