CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181837 (97234)

Formula C₄₀H₅₄O₂

MW 566.87

InChIKey HNYJHQMUSVNWPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.22

logP 9.9946

PSA 40.46

MR 185.392

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.11487

PM7_Total_Energy_ev -6230.63924

PM7_Electronic_Energy_ev -59172.90711

PM7_Dipole_Debye 1.06356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.842

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 696.03

PM7_COSMO_Volue_cubic_ang 803.85

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 7.842

PM7_Energy_Gap_ev 6.964

PM7_Global_Hardness_ev 3.482

PM7_Global_Softness_ev 0.2871912693854107

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -0.8705

PM7_Electrophilicity_ev 2.7296955772544513

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

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

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

InChI 1/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3

InChI_3D 1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

AuxInfo 1/0/N:36,35,34,33,32,31,39,40,37,38,10,9,12,11,17,16,14,13,18,15,8,2,7,1,24,23,26,25,22,21,20,19,6,5,28,27,4,3,30,29,42,41/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;d3;d4;s4;w7;;w9;;;w11;w12;s11;s9;s10;s12;s2w15;s8w18;s13w16;s14w17;s5;s6;;;s23s25;s24s26;s3s25;s4s26;s5;s6;s19;s20;s21;s22;s29;s29;s30;s30;s27;s28;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;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;s41;s42;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-12.7589,-12.391,0;-.8675,-.4975,0;-12.7589,-13.391,0;-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;;-13.622,-13.8961,0;-.8675,1.5129,0;-14.5028,-12.3909,0;0,1.0052,0;-14.494,-13.396,0;-1.735,1.0052,0;-13.6308,-11.8909,0;-.8675,-1.4975,0;-11.8914,-13.8885,0;-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;.605,2.6473,0;-16.2194,-13.1039,0;-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;.4925,.0863,0;.1701,-.4702,0;-13.9419,-14.2803,0;-13.2987,-14.2775,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6743,-11.9212,0;-14.9948,-12.4801,0;.4922,.9174,0;-14.6627,-13.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1401,-14.3223,0;-11.6426,-13.4548,0;-11.4576,-14.1373,0;-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;1.0977,2.7322,0;-16.5382,-13.4891,0;

Duplicates ChEBI181837

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181837.sdf

Formula	C₄₀H₅₄O₂
MW	566.87
InChIKey	HNYJHQMUSVNWPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.22
logP	9.9946
PSA	40.46
MR	185.392
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.11487
PM7_Total_Energy_ev	-6230.63924
PM7_Electronic_Energy_ev	-59172.90711
PM7_Dipole_Debye	1.06356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.842
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	696.03
PM7_COSMO_Volue_cubic_ang	803.85
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	7.842
PM7_Energy_Gap_ev	6.964
PM7_Global_Hardness_ev	3.482
PM7_Global_Softness_ev	0.2871912693854107
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-0.8705
PM7_Electrophilicity_ev	2.7296955772544513
OPENEYE_Name	(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(CC(CC1(C)C)O)C)C)C)C)C)C2=C(CC(CC2(C)C)O)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3
InChI_3D	1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
AuxInfo	1/0/N:36,35,34,33,32,31,39,40,37,38,10,9,12,11,17,16,14,13,18,15,8,2,7,1,24,23,26,25,22,21,20,19,6,5,28,27,4,3,30,29,42,41/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;d3;d4;s4;w7;;w9;;;w11;w12;s11;s9;s10;s12;s2w15;s8w18;s13w16;s14w17;s5;s6;;;s23s25;s24s26;s3s25;s4s26;s5;s6;s19;s20;s21;s22;s29;s29;s30;s30;s27;s28;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;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;s41;s42;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-12.7589,-12.391,0;-.8675,-.4975,0;-12.7589,-13.391,0;-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;;-13.622,-13.8961,0;-.8675,1.5129,0;-14.5028,-12.3909,0;0,1.0052,0;-14.494,-13.396,0;-1.735,1.0052,0;-13.6308,-11.8909,0;-.8675,-1.4975,0;-11.8914,-13.8885,0;-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;.605,2.6473,0;-16.2194,-13.1039,0;-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;.4925,.0863,0;.1701,-.4702,0;-13.9419,-14.2803,0;-13.2987,-14.2775,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6743,-11.9212,0;-14.9948,-12.4801,0;.4922,.9174,0;-14.6627,-13.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1401,-14.3223,0;-11.6426,-13.4548,0;-11.4576,-14.1373,0;-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;1.0977,2.7322,0;-16.5382,-13.4891,0;
Duplicates	ChEBI181837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181837.sdf