CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186759_t0 (101253)

Formula C₄₀H₄₈O₄

MW 592.82

InChIKey NNUVZGQKBVLNIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.29

logP 7.7998

PSA 74.6

MR 184.428

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.16208

PM7_Total_Energy_ev -6738.6512

PM7_Electronic_Energy_ev -61874.86023

PM7_Dipole_Debye 4.80764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 703.02

PM7_COSMO_Volue_cubic_ang 801.64

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 3.0148679594689027

OPENEYE_Name (6~{S})-6-hydroxy-3-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(4~{S})-4-hydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-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(=O)C(CC2(C)C)O)C

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

InChI 1/C40H48O4/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/h11-20,35-36,41-42H,25-26H2,1-10H3

InChI_3D 1S/C40H48O4/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/h11-20,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,19,20,15,16,17,18,3,4,1,2,25,26,23,24,21,22,7,8,5,6,27,28,9,10,29,30,43,44,41,42/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;d5;d6;s7;s8;;w11;;;w13;w14;s13;s14;s11;s12;s3w17;s4w18;s15w19;s16w20;;;s9s25;s10s26;s5s25;s6s26;s7;s8;s21;s22;s23;s24;s29;s29;s30;s30;d9;d10;s27;s28;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s43;s44;/rC:-3.2493,-.8772,0;-11.8921,-12.8898,0;-4.1146,-1.3785,0;-11.0268,-12.3885,0;-1.735,0,0;-12.7574,-13.391,0;-.8675,-.4975,0;-12.7574,-14.391,0;;-13.6205,-14.8961,0;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-9.2977,-10.386,0;-5.8423,-4.381,0;-9.2991,-9.386,0;-4.9784,-2.8797,0;-10.163,-10.8872,0;-6.7061,-5.8822,0;-8.4353,-7.8847,0;-4.9799,-1.8797,0;-10.1615,-11.8872,0;-6.7076,-4.8822,0;-8.4338,-8.8847,0;-.8675,1.5129,0;-14.5014,-13.3909,0;0,1.0052,0;-14.4925,-14.396,0;-1.735,1.0052,0;-13.6294,-12.8909,0;-.8675,-1.4975,0;-11.8899,-14.8885,0;-5.8466,-1.381,0;-9.2948,-12.386,0;-7.5743,-4.3835,0;-7.5671,-9.3835,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.5058,-11.5493,0;-14.7529,-11.5492,0;.8653,-.5013,0;-13.6162,-15.8961,0;.605,2.6473,0;-16.218,-14.1039,0;-8.0048,-6.1341,0;-7.1366,-7.6328,0;-6.2771,-3.1316,0;-8.8643,-10.6354,0;-5.4089,-4.6303,0;-9.7325,-9.1366,0;-4.545,-3.1291,0;-10.5963,-10.6379,0;-6.2727,-6.1316,0;-8.8686,-7.6354,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6728,-12.9212,0;-14.9933,-13.4801,0;.4922,.9174,0;-14.6612,-14.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1387,-15.3223,0;-11.6412,-14.4548,0;-11.4562,-15.1373,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-9.5441,-12.8194,0;-9.0454,-11.9526,0;-8.8614,-12.6354,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-7.8164,-9.8168,0;-7.3177,-8.9501,0;-7.1337,-9.6328,0;-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;-12.1224,-11.8703,0;-12.8891,-11.2283,0;-12.1847,-11.166,0;-14.3695,-11.2282,0;-15.1362,-11.8702,0;-15.0739,-11.1659,0;1.0977,2.7322,0;-16.5367,-14.4891,0;

Duplicates ChEBI186759_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t0.sdf

Formula	C₄₀H₄₈O₄
MW	592.82
InChIKey	NNUVZGQKBVLNIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.29
logP	7.7998
PSA	74.6
MR	184.428
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.16208
PM7_Total_Energy_ev	-6738.6512
PM7_Electronic_Energy_ev	-61874.86023
PM7_Dipole_Debye	4.80764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	703.02
PM7_COSMO_Volue_cubic_ang	801.64
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	3.0148679594689027
OPENEYE_Name	(6~{S})-6-hydroxy-3-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(4~{S})-4-hydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-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(=O)C(CC2(C)C)O)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C(=O)[C@H](CC1(C)C)O)C
InChI	1/C40H48O4/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/h11-20,35-36,41-42H,25-26H2,1-10H3
InChI_3D	1S/C40H48O4/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/h11-20,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,19,20,15,16,17,18,3,4,1,2,25,26,23,24,21,22,7,8,5,6,27,28,9,10,29,30,43,44,41,42/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;d5;d6;s7;s8;;w11;;;w13;w14;s13;s14;s11;s12;s3w17;s4w18;s15w19;s16w20;;;s9s25;s10s26;s5s25;s6s26;s7;s8;s21;s22;s23;s24;s29;s29;s30;s30;d9;d10;s27;s28;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;s43;s44;/rC:-3.2493,-.8772,0;-11.8921,-12.8898,0;-4.1146,-1.3785,0;-11.0268,-12.3885,0;-1.735,0,0;-12.7574,-13.391,0;-.8675,-.4975,0;-12.7574,-14.391,0;;-13.6205,-14.8961,0;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-9.2977,-10.386,0;-5.8423,-4.381,0;-9.2991,-9.386,0;-4.9784,-2.8797,0;-10.163,-10.8872,0;-6.7061,-5.8822,0;-8.4353,-7.8847,0;-4.9799,-1.8797,0;-10.1615,-11.8872,0;-6.7076,-4.8822,0;-8.4338,-8.8847,0;-.8675,1.5129,0;-14.5014,-13.3909,0;0,1.0052,0;-14.4925,-14.396,0;-1.735,1.0052,0;-13.6294,-12.8909,0;-.8675,-1.4975,0;-11.8899,-14.8885,0;-5.8466,-1.381,0;-9.2948,-12.386,0;-7.5743,-4.3835,0;-7.5671,-9.3835,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.5058,-11.5493,0;-14.7529,-11.5492,0;.8653,-.5013,0;-13.6162,-15.8961,0;.605,2.6473,0;-16.218,-14.1039,0;-8.0048,-6.1341,0;-7.1366,-7.6328,0;-6.2771,-3.1316,0;-8.8643,-10.6354,0;-5.4089,-4.6303,0;-9.7325,-9.1366,0;-4.545,-3.1291,0;-10.5963,-10.6379,0;-6.2727,-6.1316,0;-8.8686,-7.6354,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6728,-12.9212,0;-14.9933,-13.4801,0;.4922,.9174,0;-14.6612,-14.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1387,-15.3223,0;-11.6412,-14.4548,0;-11.4562,-15.1373,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-9.5441,-12.8194,0;-9.0454,-11.9526,0;-8.8614,-12.6354,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-7.8164,-9.8168,0;-7.3177,-8.9501,0;-7.1337,-9.6328,0;-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;-12.1224,-11.8703,0;-12.8891,-11.2283,0;-12.1847,-11.166,0;-14.3695,-11.2282,0;-15.1362,-11.8702,0;-15.0739,-11.1659,0;1.0977,2.7322,0;-16.5367,-14.4891,0;
Duplicates	ChEBI186759_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186759_t0.sdf