CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192952 (106437)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey NQYKUNLOUXZDEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.4807

PSA 60.69

MR 126.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.62242

PM7_Total_Energy_ev -4769.5066

PM7_Electronic_Energy_ev -45239.91774

PM7_Dipole_Debye 2.8898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 456.66

PM7_COSMO_Volue_cubic_ang 570.06

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.122

PM7_Electronigativity_ev 4.122

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 1.9597328719723184

OPENEYE_Name (~{E},3~{R},6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{S})-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-methyl-hept-4-ene-2,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C(C)(C)O)O)C)C)CC(CC1)O

Canonical_SMILES O[C@H]1CCC(=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/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-25,28-30H,1,6-8,12-14,16-17H2,2-5H3

InChI_3D 1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-25,28-30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1

AuxInfo 1/0/N:4,22,23,24,21,13,11,9,7,6,5,12,15,14,8,16,10,1,25,3,2,19,18,17,26,27,20,28,29,30/E:(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s1;s2;s3;s9;s11;;s14;s13;s3s14;s15;s10s12;s16s17s18;s20;;;;s7s18s22;s8;s23s24s26;s19;s26;s27;s4;s4;s5;s6;s7;s8;s9;s9;s10;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;s26;s28;s29;s30;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;-.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;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;-1.1874,-4.5838,0;3.01,5.6893,0;4.7148,6.4481,0;

Duplicates ChEBI192952

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192952.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	NQYKUNLOUXZDEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.4807
PSA	60.69
MR	126.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.62242
PM7_Total_Energy_ev	-4769.5066
PM7_Electronic_Energy_ev	-45239.91774
PM7_Dipole_Debye	2.8898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	456.66
PM7_COSMO_Volue_cubic_ang	570.06
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.122
PM7_Electronigativity_ev	4.122
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	1.9597328719723184
OPENEYE_Name	(~{E},3~{R},6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{S})-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-methyl-hept-4-ene-2,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C(C)(C)O)O)C)C)CC(CC1)O
Canonical_SMILES	O[C@H]1CCC(=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/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-25,28-30H,1,6-8,12-14,16-17H2,2-5H3
InChI_3D	1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-25,28-30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
AuxInfo	1/0/N:4,22,23,24,21,13,11,9,7,6,5,12,15,14,8,16,10,1,25,3,2,19,18,17,26,27,20,28,29,30/E:(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s1;s2;s3;s9;s11;;s14;s13;s3s14;s15;s10s12;s16s17s18;s20;;;;s7s18s22;s8;s23s24s26;s19;s26;s27;s4;s4;s5;s6;s7;s8;s9;s9;s10;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;s26;s28;s29;s30;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;-.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;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;-1.1874,-4.5838,0;3.01,5.6893,0;4.7148,6.4481,0;
Duplicates	ChEBI192952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192952.sdf