CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178597 (94715)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey FMKUQGFLXWBDRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

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 3.82

logP 4.6935

PSA 73.22

MR 126.373

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.77868

PM7_Total_Energy_ev -5063.80059

PM7_Electronic_Energy_ev -47934.16412

PM7_Dipole_Debye 2.53498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 467.72

PM7_COSMO_Volue_cubic_ang 580.37

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.18

PM7_Electronigativity_ev 4.18

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.036885054791327

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},4~{R})-4-hydroxy-1-methyl-4-[(2~{R})-2-methyloxiran-2-yl]butyl]-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)CCC(C4(CO4)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](CC[C@H]([C@]2(C)OC2)O)C)C)/C1

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

InChI_3D 1S/C27H42O4/c1-17(7-12-25(30)27(4)16-31-27)22-10-11-23-19(6-5-13-26(22,23)3)8-9-20-14-21(28)15-24(29)18(20)2/h8-9,17,21-25,28-30H,2,5-7,10-16H2,1,3-4H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,25-,26-,27-/m1/s1

AuxInfo 1/0/N:23,4,21,22,9,8,24,6,5,11,10,25,12,7,13,14,26,1,3,2,18,17,16,15,27,19,20,30,29,31,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;;s1s13;s3s10;s11;s7s13;s12s16s17;s14;s19;s20;;;s24;s17s23s24;s20s25;s14s20;s15;s18;s27;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;/rC:-2.7981,-8.6627,0;-3.4391,-7.8951,0;-3.3953,-5.2497,0;-1.8134,-8.4886,0;-3.0962,-6.9557,0;-3.7382,-6.1891,0;-4.4289,-8.0702,0;-4.0404,-4.4847,0;-3.696,-3.5397,0;-1.6164,-5.7007,0;-.7812,-5.1379,0;-2.7066,-3.3597,0;-4.1268,-9.7787,0;;-3.1369,-9.6036,0;-2.4097,-5.0803,0;-1.0585,-4.1698,0;-4.7778,-9.0128,0;-2.0649,-4.1341,0;1,0,0;-1.2925,-2.5638,0;2.6449,.5973,0;.8383,-4.8514,0;1.6498,-3.6933,0;1.4766,-2.7084,0;.665,-3.8666,0;1.3033,-1.7235,0;.5,.8682,0;-3.1343,-11.3536,0;-6.292,-8.1356,0;.3184,-1.8968,0;-1.6426,-8.0186,0;-1.4918,-8.8714,0;-2.6037,-6.8694,0;-4.2307,-6.2755,0;-4.4282,-7.5702,0;-4.921,-7.9817,0;-4.3612,-4.8682,0;-4.4735,-4.235,0;-4.1886,-3.4537,0;-3.6978,-3.0397,0;-1.2952,-6.0839,0;-1.9639,-6.0603,0;-.3176,-4.9507,0;-.5466,-5.5794,0;-2.8783,-2.8901,0;-2.273,-3.1107,0;-4.5587,-10.0306,0;-3.9546,-10.2481,0;-.0866,-.4924,0;-.47,.1707,0;-2.6443,-9.6892,0;-2.7302,-4.6966,0;-1.0932,-3.671,0;-5.0982,-9.3966,0;-1.7411,-2.3431,0;-.8438,-2.7845,0;-1.0718,-2.1152,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.3307,-4.7648,0;.3458,-4.9381,0;.9249,-5.3439,0;1.7365,-4.1857,0;2.1423,-3.6066,0;.9841,-2.795,0;1.969,-2.6217,0;.5783,-3.3741,0;1.7957,-1.6369,0;-2.701,-11.603,0;-6.7254,-8.385,0;.1472,-2.3666,0;

Duplicates ChEBI178597;ChEBI178598;ChEBI178599;ChEBI178600

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178597.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	FMKUQGFLXWBDRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
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	3.82
logP	4.6935
PSA	73.22
MR	126.373
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.77868
PM7_Total_Energy_ev	-5063.80059
PM7_Electronic_Energy_ev	-47934.16412
PM7_Dipole_Debye	2.53498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	467.72
PM7_COSMO_Volue_cubic_ang	580.37
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.18
PM7_Electronigativity_ev	4.18
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.036885054791327
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},4~{R})-4-hydroxy-1-methyl-4-[(2~{R})-2-methyloxiran-2-yl]butyl]-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)CCC(C4(CO4)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](CC[C@H]([C@]2(C)OC2)O)C)C)/C1
InChI	1/C27H42O4/c1-17(7-12-25(30)27(4)16-31-27)22-10-11-23-19(6-5-13-26(22,23)3)8-9-20-14-21(28)15-24(29)18(20)2/h8-9,17,21-25,28-30H,2,5-7,10-16H2,1,3-4H3
InChI_3D	1S/C27H42O4/c1-17(7-12-25(30)27(4)16-31-27)22-10-11-23-19(6-5-13-26(22,23)3)8-9-20-14-21(28)15-24(29)18(20)2/h8-9,17,21-25,28-30H,2,5-7,10-16H2,1,3-4H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,25-,26-,27-/m1/s1
AuxInfo	1/0/N:23,4,21,22,9,8,24,6,5,11,10,25,12,7,13,14,26,1,3,2,18,17,16,15,27,19,20,30,29,31,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;;s1s13;s3s10;s11;s7s13;s12s16s17;s14;s19;s20;;;s24;s17s23s24;s20s25;s14s20;s15;s18;s27;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;/rC:-2.7981,-8.6627,0;-3.4391,-7.8951,0;-3.3953,-5.2497,0;-1.8134,-8.4886,0;-3.0962,-6.9557,0;-3.7382,-6.1891,0;-4.4289,-8.0702,0;-4.0404,-4.4847,0;-3.696,-3.5397,0;-1.6164,-5.7007,0;-.7812,-5.1379,0;-2.7066,-3.3597,0;-4.1268,-9.7787,0;;-3.1369,-9.6036,0;-2.4097,-5.0803,0;-1.0585,-4.1698,0;-4.7778,-9.0128,0;-2.0649,-4.1341,0;1,0,0;-1.2925,-2.5638,0;2.6449,.5973,0;.8383,-4.8514,0;1.6498,-3.6933,0;1.4766,-2.7084,0;.665,-3.8666,0;1.3033,-1.7235,0;.5,.8682,0;-3.1343,-11.3536,0;-6.292,-8.1356,0;.3184,-1.8968,0;-1.6426,-8.0186,0;-1.4918,-8.8714,0;-2.6037,-6.8694,0;-4.2307,-6.2755,0;-4.4282,-7.5702,0;-4.921,-7.9817,0;-4.3612,-4.8682,0;-4.4735,-4.235,0;-4.1886,-3.4537,0;-3.6978,-3.0397,0;-1.2952,-6.0839,0;-1.9639,-6.0603,0;-.3176,-4.9507,0;-.5466,-5.5794,0;-2.8783,-2.8901,0;-2.273,-3.1107,0;-4.5587,-10.0306,0;-3.9546,-10.2481,0;-.0866,-.4924,0;-.47,.1707,0;-2.6443,-9.6892,0;-2.7302,-4.6966,0;-1.0932,-3.671,0;-5.0982,-9.3966,0;-1.7411,-2.3431,0;-.8438,-2.7845,0;-1.0718,-2.1152,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.3307,-4.7648,0;.3458,-4.9381,0;.9249,-5.3439,0;1.7365,-4.1857,0;2.1423,-3.6066,0;.9841,-2.795,0;1.969,-2.6217,0;.5783,-3.3741,0;1.7957,-1.6369,0;-2.701,-11.603,0;-6.7254,-8.385,0;.1472,-2.3666,0;
Duplicates	ChEBI178597;ChEBI178598;ChEBI178599;ChEBI178600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178597.sdf