CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27867 (7881)

Formula C₄₀H₅₆O₃

MW 584.88

InChIKey OFNSUWBAQRCHAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 101

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.91

logP 9.7586

PSA 52.99

MR 186.277

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.07948

PM7_Total_Energy_ev -6552.79

PM7_Electronic_Energy_ev -63794.64108

PM7_Dipole_Debye 2.70497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.817

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 691.14

PM7_COSMO_Volue_cubic_ang 817.39

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 7.817

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 2.7045478585800518

OPENEYE_Name (1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

SMILES C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(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/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3

InChI_3D 1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1

AuxInfo 1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,11,12,9,10,13,14,4,3,15,16,21,22,23,24,18,19,17,20,2,25,26,1,27,29,30,28,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s4w13;s9w11;s10w12;w14s15;s2;;;;s21s22;s23s24;s1s22;s16;s23s28;s24s28;s2;s17;s18;s19;s20;s27;s27;s29;s29;s30;s28s30;s25;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;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;/rC:11.9672,-6.0923,0;11.4658,-6.9576,0;11.0966,-4.5741,0;10.0966,-4.5712,0;9.6144,1.4924,0;8.6144,1.4953,0;9.6042,-1.9717,0;5.6195,3.2362,0;10.1068,-1.1071,0;6.6195,3.2333,0;10.1119,.6249,0;8.117,2.3628,0;10.1017,-2.8392,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;9.5992,-3.7037,0;9.6093,-.2396,0;7.117,2.3658,0;4.117,2.3746,0;11.9595,-7.8272,0;13.4762,-6.9664,0;;.8675,-1.5027,0;12.9647,-7.8316,0;0,-1.0052,0;12.9723,-6.0967,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;10.4659,-6.9532,0;8.5992,-3.7008,0;8.6093,-.2367,0;6.6144,1.5012,0;3.6195,3.2421,0;12.8011,-5.1114,0;14.6171,-5.4989,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;14.6042,-8.4438,0;-.5954,-2.6508,0;11.3479,-4.1419,0;9.8453,-5.0035,0;9.8657,1.9247,0;8.3632,1.0631,0;9.1042,-1.9702,0;5.3708,3.6699,0;10.6068,-1.1086,0;6.8708,3.6655,0;10.6119,.6235,0;8.3682,2.7951,0;10.6017,-2.8406,0;5.3657,1.9379,0;3.8632,1.0763,0;2.3657,1.9467,0;12.0437,-8.3201,0;11.4886,-7.9953,0;13.86,-6.6459,0;13.8572,-7.2902,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;12.8748,-8.3235,0;-.4925,-.9189,0;10.4637,-7.4532,0;10.4681,-6.4532,0;9.9659,-6.951,0;8.5977,-4.2008,0;8.6006,-3.2008,0;8.0992,-3.6993,0;8.6079,-.7367,0;8.6108,.2633,0;8.1093,-.2352,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;12.3085,-5.1971,0;13.2937,-5.0258,0;12.7154,-4.6188,0;14.4463,-5.029,0;14.7879,-5.9688,0;15.087,-5.3281,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;14.6869,-8.937,0;-1.0876,-2.7386,0;

Duplicates ChEBI27867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27867.sdf

Formula	C₄₀H₅₆O₃
MW	584.88
InChIKey	OFNSUWBAQRCHAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	101
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.91
logP	9.7586
PSA	52.99
MR	186.277
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.07948
PM7_Total_Energy_ev	-6552.79
PM7_Electronic_Energy_ev	-63794.64108
PM7_Dipole_Debye	2.70497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.817
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	691.14
PM7_COSMO_Volue_cubic_ang	817.39
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	7.817
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	2.7045478585800518
OPENEYE_Name	(1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(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/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3
InChI_3D	1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
AuxInfo	1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,11,12,9,10,13,14,4,3,15,16,21,22,23,24,18,19,17,20,2,25,26,1,27,29,30,28,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s4w13;s9w11;s10w12;w14s15;s2;;;;s21s22;s23s24;s1s22;s16;s23s28;s24s28;s2;s17;s18;s19;s20;s27;s27;s29;s29;s30;s28s30;s25;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;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;/rC:11.9672,-6.0923,0;11.4658,-6.9576,0;11.0966,-4.5741,0;10.0966,-4.5712,0;9.6144,1.4924,0;8.6144,1.4953,0;9.6042,-1.9717,0;5.6195,3.2362,0;10.1068,-1.1071,0;6.6195,3.2333,0;10.1119,.6249,0;8.117,2.3628,0;10.1017,-2.8392,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;9.5992,-3.7037,0;9.6093,-.2396,0;7.117,2.3658,0;4.117,2.3746,0;11.9595,-7.8272,0;13.4762,-6.9664,0;;.8675,-1.5027,0;12.9647,-7.8316,0;0,-1.0052,0;12.9723,-6.0967,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;10.4659,-6.9532,0;8.5992,-3.7008,0;8.6093,-.2367,0;6.6144,1.5012,0;3.6195,3.2421,0;12.8011,-5.1114,0;14.6171,-5.4989,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;14.6042,-8.4438,0;-.5954,-2.6508,0;11.3479,-4.1419,0;9.8453,-5.0035,0;9.8657,1.9247,0;8.3632,1.0631,0;9.1042,-1.9702,0;5.3708,3.6699,0;10.6068,-1.1086,0;6.8708,3.6655,0;10.6119,.6235,0;8.3682,2.7951,0;10.6017,-2.8406,0;5.3657,1.9379,0;3.8632,1.0763,0;2.3657,1.9467,0;12.0437,-8.3201,0;11.4886,-7.9953,0;13.86,-6.6459,0;13.8572,-7.2902,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;12.8748,-8.3235,0;-.4925,-.9189,0;10.4637,-7.4532,0;10.4681,-6.4532,0;9.9659,-6.951,0;8.5977,-4.2008,0;8.6006,-3.2008,0;8.0992,-3.6993,0;8.6079,-.7367,0;8.6108,.2633,0;8.1093,-.2352,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;12.3085,-5.1971,0;13.2937,-5.0258,0;12.7154,-4.6188,0;14.4463,-5.029,0;14.7879,-5.9688,0;15.087,-5.3281,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;14.6869,-8.937,0;-1.0876,-2.7386,0;
Duplicates	ChEBI27867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27867.sdf