CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182897_s0 (97821)

Formula C₂₇H₃₆O₆

MW 456.58

InChIKey ZBHRERABGSTQPS-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.375

PSA 104.06

MR 127.454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.03524

PM7_Total_Energy_ev -5574.49622

PM7_Electronic_Energy_ev -56233.19692

PM7_Dipole_Debye 2.24461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 439.97

PM7_COSMO_Volue_cubic_ang 576.4

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.9605600587039964

OPENEYE_Name (1~{R},4~{a}~{S},5~{R},7~{S},8~{S},8~{a}~{S})-8-benzoyloxy-7-hydroxy-5-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid

SMILES c1ccc(cc1)C(=O)OC2C(C(=C)C(C3(C2C(CCC3)(C(=O)O)C)C)CCC(=CCO)C)O

Canonical_SMILES OC/C=C(CC[C@H]1C(=C)[C@H](O)[C@H]([C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1)/C

InChI 1/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/b17-13-/t20-,21-,22+,23-,26-,27+/m0/s1

AuxInfo 1/1/N:22,8,24,23,1,2,3,13,4,5,26,27,9,15,14,25,11,7,6,16,17,19,18,10,12,21,20,32,31,28,29,30,33/E:(6,7)(9,10)(31,32)/F:22,8,24,23,1,2,3,13,4,5,26,27,9,15,14,25,11,7,6,16,17,19,18,10,12,21,20,32,31,28,30,29,33/E:(6,7)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;w9;;;s13;s13;s7;s7;;s17s18;s12s14s18;s15s16s18;s11;s20;s21;s9;s11;s16s26;d10;d12;s12;s17;s25;s10s19;s1;s2;s3;s4;s5;s8;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:-5.3336,6.0924,0;-5.6766,5.153,0;-4.3497,6.2708,0;-5.029,4.3843,0;-3.702,5.502,0;-4.0384,4.5549,0;-3.4748,-.0022,0;-4.9891,-.8794,0;-4.6725,-4.3139,0;-3.3942,3.7901,0;-5.0153,-3.3744,0;-2.0036,2.8465,0;;-.0013,1.0057,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-.8736,1.5102,0;-1.7377,-.0022,0;-6.0002,-3.2015,0;.2492,2.8525,0;-2.6032,.4988,0;-5.3148,-5.0804,0;-4.373,-2.6079,0;-3.7308,-1.8414,0;-2.4097,3.9656,0;-2.9877,2.6691,0;-1.6651,3.7875,0;-4.4593,.828,0;-5.957,-5.8469,0;-3.7344,2.8497,0;-5.6558,6.4748,0;-6.169,5.066,0;-4.1802,6.7413,0;-5.2005,3.9146,0;-3.2101,5.5913,0;-4.9884,-1.3794,0;-5.4225,-.63,0;-4.1801,-4.4003,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.286,-.8835,0;-3.6476,1.4727,0;-1.3051,.7551,0;-2.2848,1.8937,0;-5.9137,-2.709,0;-6.0867,-3.694,0;-6.4927,-3.115,0;-.1343,3.1733,0;.57,3.236,0;.6327,2.5317,0;-2.8537,.066,0;-2.3527,.9315,0;-3.0359,.7492,0;-5.698,-4.7593,0;-4.9315,-5.4015,0;-4.7563,-2.2868,0;-3.9898,-2.929,0;-3.3475,-2.1625,0;-4.1141,-1.5203,0;-1.1731,3.8762,0;-4.7814,1.2104,0;-6.4495,-5.7604,0;

Duplicates ChEBI182897_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182897_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182897_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182897_s0.sdf

Formula	C₂₇H₃₆O₆
MW	456.58
InChIKey	ZBHRERABGSTQPS-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.375
PSA	104.06
MR	127.454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.03524
PM7_Total_Energy_ev	-5574.49622
PM7_Electronic_Energy_ev	-56233.19692
PM7_Dipole_Debye	2.24461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	439.97
PM7_COSMO_Volue_cubic_ang	576.4
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.9605600587039964
OPENEYE_Name	(1~{R},4~{a}~{S},5~{R},7~{S},8~{S},8~{a}~{S})-8-benzoyloxy-7-hydroxy-5-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
SMILES	c1ccc(cc1)C(=O)OC2C(C(=C)C(C3(C2C(CCC3)(C(=O)O)C)C)CCC(=CCO)C)O
Canonical_SMILES	OC/C=C(CC[C@H]1C(=C)[C@H](O)[C@H]([C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1)/C
InChI	1/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/b17-13-/t20-,21-,22+,23-,26-,27+/m0/s1
AuxInfo	1/1/N:22,8,24,23,1,2,3,13,4,5,26,27,9,15,14,25,11,7,6,16,17,19,18,10,12,21,20,32,31,28,29,30,33/E:(6,7)(9,10)(31,32)/F:22,8,24,23,1,2,3,13,4,5,26,27,9,15,14,25,11,7,6,16,17,19,18,10,12,21,20,32,31,28,30,29,33/E:(6,7)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;w9;;;s13;s13;s7;s7;;s17s18;s12s14s18;s15s16s18;s11;s20;s21;s9;s11;s16s26;d10;d12;s12;s17;s25;s10s19;s1;s2;s3;s4;s5;s8;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:-5.3336,6.0924,0;-5.6766,5.153,0;-4.3497,6.2708,0;-5.029,4.3843,0;-3.702,5.502,0;-4.0384,4.5549,0;-3.4748,-.0022,0;-4.9891,-.8794,0;-4.6725,-4.3139,0;-3.3942,3.7901,0;-5.0153,-3.3744,0;-2.0036,2.8465,0;;-.0013,1.0057,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-.8736,1.5102,0;-1.7377,-.0022,0;-6.0002,-3.2015,0;.2492,2.8525,0;-2.6032,.4988,0;-5.3148,-5.0804,0;-4.373,-2.6079,0;-3.7308,-1.8414,0;-2.4097,3.9656,0;-2.9877,2.6691,0;-1.6651,3.7875,0;-4.4593,.828,0;-5.957,-5.8469,0;-3.7344,2.8497,0;-5.6558,6.4748,0;-6.169,5.066,0;-4.1802,6.7413,0;-5.2005,3.9146,0;-3.2101,5.5913,0;-4.9884,-1.3794,0;-5.4225,-.63,0;-4.1801,-4.4003,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.286,-.8835,0;-3.6476,1.4727,0;-1.3051,.7551,0;-2.2848,1.8937,0;-5.9137,-2.709,0;-6.0867,-3.694,0;-6.4927,-3.115,0;-.1343,3.1733,0;.57,3.236,0;.6327,2.5317,0;-2.8537,.066,0;-2.3527,.9315,0;-3.0359,.7492,0;-5.698,-4.7593,0;-4.9315,-5.4015,0;-4.7563,-2.2868,0;-3.9898,-2.929,0;-3.3475,-2.1625,0;-4.1141,-1.5203,0;-1.1731,3.8762,0;-4.7814,1.2104,0;-6.4495,-5.7604,0;
Duplicates	ChEBI182897_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182897_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182897_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182897_s0.sdf