CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179143 (95189)

Formula C₂₅H₄₀O₄

MW 404.59

InChIKey UMRLCGLUMINBCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.3034

PSA 69.92

MR 118.873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.03691

PM7_Total_Energy_ev -4792.22495

PM7_Electronic_Energy_ev -45037.09982

PM7_Dipole_Debye 2.15297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 436.24

PM7_COSMO_Volue_cubic_ang 547.92

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 1.9963739067055393

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-1-(2-hydroxy-2-methyl-propoxy)ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)OCC(C)(C)O)C)CC(CC1O)O

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

InChI 1/C25H40O4/c1-16-19(13-20(26)14-23(16)27)9-8-18-7-6-12-25(5)21(10-11-22(18)25)17(2)29-15-24(3,4)28/h8-9,17,20-23,26-28H,1,6-7,10-15H2,2-5H3

InChI_3D 1S/C25H40O4/c1-16-19(13-20(26)14-23(16)27)9-8-18-7-6-12-25(5)21(10-11-22(18)25)17(2)29-15-24(3,4)28/h8-9,17,20-23,26-28H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,25+/m0/s1

AuxInfo 1/0/N:4,20,21,22,19,9,8,6,5,11,10,12,7,13,23,1,24,3,2,17,16,15,14,25,18,27,26,28,29/E:(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s16s20;s21s22s23;s14;s17;s25;s23s24;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s28;/rC: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;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;1.5755,3.8291,0;5.1296,3.222,0;5.6365,4.5422,0;3.8093,3.7289,0;1.9822,2.9156,0;4.7229,4.1355,0;3.203,-6.1435,0;-.8656,-4.2011,0;4.3162,5.0491,0;2.8957,3.3222,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.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;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.6728,3.0186,0;5.5863,3.4253,0;5.3329,2.7652,0;5.8398,4.0854,0;5.4332,4.999,0;6.0933,4.7455,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.6102,5.4536,0;

Duplicates ChEBI179143

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179143.sdf

Formula	C₂₅H₄₀O₄
MW	404.59
InChIKey	UMRLCGLUMINBCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.3034
PSA	69.92
MR	118.873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.03691
PM7_Total_Energy_ev	-4792.22495
PM7_Electronic_Energy_ev	-45037.09982
PM7_Dipole_Debye	2.15297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	436.24
PM7_COSMO_Volue_cubic_ang	547.92
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	1.9963739067055393
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-1-(2-hydroxy-2-methyl-propoxy)ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)OCC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](OCC(O)(C)C)C)C)/C1
InChI	1/C25H40O4/c1-16-19(13-20(26)14-23(16)27)9-8-18-7-6-12-25(5)21(10-11-22(18)25)17(2)29-15-24(3,4)28/h8-9,17,20-23,26-28H,1,6-7,10-15H2,2-5H3
InChI_3D	1S/C25H40O4/c1-16-19(13-20(26)14-23(16)27)9-8-18-7-6-12-25(5)21(10-11-22(18)25)17(2)29-15-24(3,4)28/h8-9,17,20-23,26-28H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,25+/m0/s1
AuxInfo	1/0/N:4,20,21,22,19,9,8,6,5,11,10,12,7,13,23,1,24,3,2,17,16,15,14,25,18,27,26,28,29/E:(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;s16s20;s21s22s23;s14;s17;s25;s23s24;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s28;/rC: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;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;1.5755,3.8291,0;5.1296,3.222,0;5.6365,4.5422,0;3.8093,3.7289,0;1.9822,2.9156,0;4.7229,4.1355,0;3.203,-6.1435,0;-.8656,-4.2011,0;4.3162,5.0491,0;2.8957,3.3222,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.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;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.6728,3.0186,0;5.5863,3.4253,0;5.3329,2.7652,0;5.8398,4.0854,0;5.4332,4.999,0;6.0933,4.7455,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.6102,5.4536,0;
Duplicates	ChEBI179143
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179143.sdf