CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178603 (94717)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey IALMJJYXOVCTDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.4515

PSA 80.92

MR 128.09

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.28978

PM7_Total_Energy_ev -5064.67897

PM7_Electronic_Energy_ev -47920.14379

PM7_Dipole_Debye 2.11929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 467.48

PM7_COSMO_Volue_cubic_ang 581.18

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.039809862438797

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-hex-2-enyl]-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=CC(C(C)(C)O)O)C)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](/C=C/[C@H](C(O)(C)C)O)C)C)/C1

InChI 1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h8-10,13,17,21-25,28-31H,2,6-7,11-12,14-16H2,1,3-5H3

InChI_3D 1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h8-10,13,17,21-25,28-31H,2,6-7,11-12,14-16H2,1,3-5H3/b13-8+,19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1

AuxInfo 1/0/N:22,4,23,24,21,11,10,7,6,5,13,12,8,14,9,15,25,1,3,2,19,18,17,16,26,27,20,29,28,30,31/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;s7s18s22;s8;s23s24s26;s16;s19;s26;s27;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s28;s29;s30;s31;/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;2.8957,3.3222,0;3.0004,4.3167,0;.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;5.2342,4.2165,0;5.7411,5.5367,0;1.9822,2.9156,0;3.9139,4.7234,0;4.8275,5.13,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.5073,5.637,0;4.4209,6.0436,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.3002,3.0283,0;2.5959,4.6107,0;.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;4.7774,4.0131,0;5.691,4.4198,0;5.4375,3.7597,0;5.9444,5.0799,0;5.5378,5.9935,0;6.1979,5.74,0;1.5254,2.7122,0;4.1173,4.2666,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;3.01,5.6893,0;4.7148,6.4481,0;

Duplicates ChEBI178603;ChEBI178604

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178603.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	IALMJJYXOVCTDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.4515
PSA	80.92
MR	128.09
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.28978
PM7_Total_Energy_ev	-5064.67897
PM7_Electronic_Energy_ev	-47920.14379
PM7_Dipole_Debye	2.11929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	467.48
PM7_COSMO_Volue_cubic_ang	581.18
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.039809862438797
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-hex-2-enyl]-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=CC(C(C)(C)O)O)C)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](/C=C/[C@H](C(O)(C)C)O)C)C)/C1
InChI	1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h8-10,13,17,21-25,28-31H,2,6-7,11-12,14-16H2,1,3-5H3
InChI_3D	1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h8-10,13,17,21-25,28-31H,2,6-7,11-12,14-16H2,1,3-5H3/b13-8+,19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
AuxInfo	1/0/N:22,4,23,24,21,11,10,7,6,5,13,12,8,14,9,15,25,1,3,2,19,18,17,16,26,27,20,29,28,30,31/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;s7s18s22;s8;s23s24s26;s16;s19;s26;s27;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s28;s29;s30;s31;/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;2.8957,3.3222,0;3.0004,4.3167,0;.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;5.2342,4.2165,0;5.7411,5.5367,0;1.9822,2.9156,0;3.9139,4.7234,0;4.8275,5.13,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.5073,5.637,0;4.4209,6.0436,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.3002,3.0283,0;2.5959,4.6107,0;.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;4.7774,4.0131,0;5.691,4.4198,0;5.4375,3.7597,0;5.9444,5.0799,0;5.5378,5.9935,0;6.1979,5.74,0;1.5254,2.7122,0;4.1173,4.2666,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;3.01,5.6893,0;4.7148,6.4481,0;
Duplicates	ChEBI178603;ChEBI178604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178603.sdf