CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187207_t0 (101650)

Formula C₄₀H₅₂O₄

MW 596.85

InChIKey OZTXZZFLUCKUIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 97

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.97

logP 8.1444

PSA 77.76

MR 186.753

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.51024

PM7_Total_Energy_ev -6793.75366

PM7_Electronic_Energy_ev -63966.99964

PM7_Dipole_Debye 4.17188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 704.68

PM7_COSMO_Volue_cubic_ang 826.78

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 2.9646180765357504

OPENEYE_Name (6~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C(=O)C(CC1(C)C)O)C)C)C)C)C)C2=C(C(C(CC2(C)C)O)O)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)C

InChI 1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,38,41-42,44H,25-26H2,1-10H3

InChI_3D 1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,38-/m0/s1

AuxInfo 1/0/N:36,35,34,33,31,32,39,40,37,38,11,10,13,12,18,17,15,14,19,16,9,2,8,1,24,25,23,22,21,20,4,6,5,3,27,28,7,26,30,29,43,44,41,42/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;d4;d3;s4;s5;w8;;w10;;;w12;w13;s12;s10;s11;s13;s2w16;s9w19;s14w17;s15w18;;;s6;s7s24;s25s26;s3s25;s5s24;s4;s6;s20;s21;s22;s23;s29;s29;s30;s30;d7;s26;s27;s28;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-12.7589,-13.391,0;-12.7589,-12.391,0;-.8675,-.4975,0;-13.622,-13.8961,0;-11.2446,-11.5138,0;-10.3778,-12.0126,0;-6.9224,-6.0075,0;-6.921,-7.0075,0;-5.1947,-3.005,0;-8.6487,-10.01,0;-5.1933,-4.005,0;-8.6501,-9.01,0;-4.3294,-2.5038,0;-6.0571,-5.5063,0;-7.7863,-7.5088,0;-9.514,-10.5113,0;-4.3309,-1.5038,0;-9.5125,-11.5113,0;-6.0586,-4.5063,0;-7.7848,-8.5088,0;-14.5028,-12.3909,0;-.8675,1.5129,0;;-14.494,-13.396,0;0,1.0052,0;-1.735,1.0052,0;-13.6308,-11.8909,0;-11.8914,-13.8885,0;-.8675,-1.4975,0;-5.1976,-1.005,0;-8.6458,-12.01,0;-6.9253,-4.0075,0;-6.9181,-9.0075,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.9888,-11.1243,0;-14.7543,-10.5492,0;-13.6176,-14.8961,0;1.7237,.3022,0;-16.2194,-13.1039,0;.605,2.6473,0;-11.2453,-11.0138,0;-10.3771,-12.5126,0;-7.3558,-5.7582,0;-6.4876,-7.2569,0;-5.6281,-2.7557,0;-8.2153,-10.2594,0;-4.7599,-4.2544,0;-9.0835,-8.7607,0;-3.8961,-2.7531,0;-5.6238,-5.7557,0;-8.2197,-7.2594,0;-9.9474,-10.2619,0;-14.6743,-11.9212,0;-14.9948,-12.4801,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-14.6627,-13.8667,0;.4922,.9174,0;-12.1401,-14.3223,0;-11.6426,-13.4548,0;-11.4576,-14.1373,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9483,-.5717,0;-5.447,-1.4384,0;-5.631,-.7557,0;-8.8952,-12.4434,0;-8.3964,-11.5767,0;-8.2124,-12.2594,0;-6.676,-3.5742,0;-7.1747,-4.4409,0;-7.3587,-3.7582,0;-7.1675,-9.4409,0;-6.6687,-8.5742,0;-6.4847,-9.2569,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-12.6054,-11.4453,0;-13.3721,-10.8033,0;-12.6677,-10.741,0;-14.371,-10.2282,0;-15.0753,-10.1658,0;-15.1377,-10.8702,0;2.0447,-.0811,0;-16.5382,-13.4891,0;1.0977,2.7322,0;

Duplicates ChEBI187207_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t0.sdf

Formula	C₄₀H₅₂O₄
MW	596.85
InChIKey	OZTXZZFLUCKUIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	97
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.97
logP	8.1444
PSA	77.76
MR	186.753
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.51024
PM7_Total_Energy_ev	-6793.75366
PM7_Electronic_Energy_ev	-63966.99964
PM7_Dipole_Debye	4.17188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	704.68
PM7_COSMO_Volue_cubic_ang	826.78
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	2.9646180765357504
OPENEYE_Name	(6~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C(=O)C(CC1(C)C)O)C)C)C)C)C)C2=C(C(C(CC2(C)C)O)O)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)C
InChI	1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,38,41-42,44H,25-26H2,1-10H3
InChI_3D	1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,38-/m0/s1
AuxInfo	1/0/N:36,35,34,33,31,32,39,40,37,38,11,10,13,12,18,17,15,14,19,16,9,2,8,1,24,25,23,22,21,20,4,6,5,3,27,28,7,26,30,29,43,44,41,42/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;d4;d3;s4;s5;w8;;w10;;;w12;w13;s12;s10;s11;s13;s2w16;s9w19;s14w17;s15w18;;;s6;s7s24;s25s26;s3s25;s5s24;s4;s6;s20;s21;s22;s23;s29;s29;s30;s30;d7;s26;s27;s28;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-12.7589,-13.391,0;-12.7589,-12.391,0;-.8675,-.4975,0;-13.622,-13.8961,0;-11.2446,-11.5138,0;-10.3778,-12.0126,0;-6.9224,-6.0075,0;-6.921,-7.0075,0;-5.1947,-3.005,0;-8.6487,-10.01,0;-5.1933,-4.005,0;-8.6501,-9.01,0;-4.3294,-2.5038,0;-6.0571,-5.5063,0;-7.7863,-7.5088,0;-9.514,-10.5113,0;-4.3309,-1.5038,0;-9.5125,-11.5113,0;-6.0586,-4.5063,0;-7.7848,-8.5088,0;-14.5028,-12.3909,0;-.8675,1.5129,0;;-14.494,-13.396,0;0,1.0052,0;-1.735,1.0052,0;-13.6308,-11.8909,0;-11.8914,-13.8885,0;-.8675,-1.4975,0;-5.1976,-1.005,0;-8.6458,-12.01,0;-6.9253,-4.0075,0;-6.9181,-9.0075,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.9888,-11.1243,0;-14.7543,-10.5492,0;-13.6176,-14.8961,0;1.7237,.3022,0;-16.2194,-13.1039,0;.605,2.6473,0;-11.2453,-11.0138,0;-10.3771,-12.5126,0;-7.3558,-5.7582,0;-6.4876,-7.2569,0;-5.6281,-2.7557,0;-8.2153,-10.2594,0;-4.7599,-4.2544,0;-9.0835,-8.7607,0;-3.8961,-2.7531,0;-5.6238,-5.7557,0;-8.2197,-7.2594,0;-9.9474,-10.2619,0;-14.6743,-11.9212,0;-14.9948,-12.4801,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-14.6627,-13.8667,0;.4922,.9174,0;-12.1401,-14.3223,0;-11.6426,-13.4548,0;-11.4576,-14.1373,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9483,-.5717,0;-5.447,-1.4384,0;-5.631,-.7557,0;-8.8952,-12.4434,0;-8.3964,-11.5767,0;-8.2124,-12.2594,0;-6.676,-3.5742,0;-7.1747,-4.4409,0;-7.3587,-3.7582,0;-7.1675,-9.4409,0;-6.6687,-8.5742,0;-6.4847,-9.2569,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-12.6054,-11.4453,0;-13.3721,-10.8033,0;-12.6677,-10.741,0;-14.371,-10.2282,0;-15.0753,-10.1658,0;-15.1377,-10.8702,0;2.0447,-.0811,0;-16.5382,-13.4891,0;1.0977,2.7322,0;
Duplicates	ChEBI187207_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t0.sdf