CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186793_t1 (101280)

Formula C₄₀H₅₄O₃

MW 582.86

InChIKey ZHNGPULPIRXKPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.16

logP 9.7263

PSA 54.37

MR 186.468

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.16716

PM7_Total_Energy_ev -6525.90691

PM7_Electronic_Energy_ev -64434.82365

PM7_Dipole_Debye 5.27761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 691.44

PM7_COSMO_Volue_cubic_ang 823.06

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.896566702099389

OPENEYE_Name 4-[(1~{E},3~{E},5~{E},7~{R},8~{E},10~{E},12~{Z},14~{E},16~{S},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,12,14,17-octaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione

SMILES C1=C(C(C(CC1O)(C)C)C=CC(C=CC=C(C=CC=CC(C=CC=C(C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C)C)C)C

Canonical_SMILES C[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)/C=C/C=C/C(=CC=C[C@@H](/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C)/C

InChI 1/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,29-30,34-35,41H,26-27H2,1-10H3

InChI_3D 1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,29-30,34-35,41H,26-27H2,1-10H3/b15-11+,16-12+,18-14+,19-13+,23-21+,24-22+,28-17-,31-20+/t29-,30+,34+,35+/m1/s1

AuxInfo 1/0/N:35,34,36,33,32,31,39,40,37,38,9,8,11,10,15,14,13,12,17,16,18,7,19,6,1,24,25,22,21,23,20,4,2,26,27,3,28,5,30,29,42,43,41/E:(7,8)(9,10)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s2;s3;w6;;s8;;;w10;s11;w8;w9;s10;w11;;w18;s7w16;s12s14;w13s15;s17s18;;;s1s24;s4s19;s5s25;s3s25;s24s27;s2;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;d28;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s24;s25;s25;s26;s27;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;/rC:;1.2043,9.8639,0;.8568,8.9207,0;-.8675,.4975,0;2.1939,10.0404,0;-.866,8.6134,0;-1.5103,9.3782,0;-6.0374,7.0471,0;-5.8618,6.0626,0;-4.1235,9.7918,0;-5.335,3.1093,0;-4.4637,8.8515,0;-5.5106,4.0937,0;-5.2726,7.6914,0;-6.6266,5.4184,0;-3.1391,9.9674,0;-4.3947,2.7691,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-2.4948,9.2026,0;-5.4482,8.6759,0;-6.451,4.4339,0;-4.2191,1.7846,0;.8675,1.5027,0;2.4985,8.3323,0;.8675,.4975,0;-.8675,1.5027,0;2.836,9.2737,0;1.5089,8.1558,0;0,2.0104,0;.5623,10.6305,0;-1.7328,-.0038,0;-2.8349,8.2623,0;-5.6237,9.6603,0;-7.2157,3.7896,0;-5.2035,1.609,0;-.0014,7.2719,0;1.8546,7.2175,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5354,10.9802,0;2.5912,.7997,0;3.8204,9.4493,0;0,-.5,0;-1.0361,8.1433,0;-1.3402,9.8484,0;-6.5075,7.2172,0;-5.3916,5.8926,0;-4.4457,10.1742,0;-5.7174,2.7871,0;-4.1416,8.4691,0;-5.1282,4.4159,0;-4.8024,7.5213,0;-7.0967,5.5884,0;-2.969,10.4376,0;-4.0123,3.0912,0;-3.0645,2.4304,0;-2.7604,.7252,0;-5.9404,8.5881,0;-4.1313,1.2924,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5,7.8323,0;2.9913,8.2474,0;1.0376,.0273,0;-1.0404,1.9719,0;.9456,10.9516,0;.1789,10.3095,0;.2412,11.0139,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.3648,8.0922,0;-3.005,7.7921,0;-3.3051,8.4323,0;-6.116,9.5725,0;-5.1315,9.7481,0;-5.7115,10.1526,0;-7.5379,4.172,0;-6.8936,3.4072,0;-7.5981,3.4675,0;-5.1157,1.1168,0;-5.2913,2.1013,0;-5.6958,1.5212,0;-.254,7.7034,0;.2511,6.8404,0;-.433,7.0193,0;1.3855,7.0446,0;2.3238,7.3903,0;2.0275,6.7483,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.9122,.4164,0;

Duplicates ChEBI186793_t1;ChEBI187846_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t1.sdf

Formula	C₄₀H₅₄O₃
MW	582.86
InChIKey	ZHNGPULPIRXKPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.16
logP	9.7263
PSA	54.37
MR	186.468
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.16716
PM7_Total_Energy_ev	-6525.90691
PM7_Electronic_Energy_ev	-64434.82365
PM7_Dipole_Debye	5.27761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	691.44
PM7_COSMO_Volue_cubic_ang	823.06
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.896566702099389
OPENEYE_Name	4-[(1~{E},3~{E},5~{E},7~{R},8~{E},10~{E},12~{Z},14~{E},16~{S},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,12,14,17-octaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(C=CC=C(C=CC=CC(C=CC=C(C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C)C)C)C
Canonical_SMILES	C[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)/C=C/C=C/C(=CC=C[C@@H](/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C)/C
InChI	1/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,29-30,34-35,41H,26-27H2,1-10H3
InChI_3D	1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,29-30,34-35,41H,26-27H2,1-10H3/b15-11+,16-12+,18-14+,19-13+,23-21+,24-22+,28-17-,31-20+/t29-,30+,34+,35+/m1/s1
AuxInfo	1/0/N:35,34,36,33,32,31,39,40,37,38,9,8,11,10,15,14,13,12,17,16,18,7,19,6,1,24,25,22,21,23,20,4,2,26,27,3,28,5,30,29,42,43,41/E:(7,8)(9,10)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s2;s3;w6;;s8;;;w10;s11;w8;w9;s10;w11;;w18;s7w16;s12s14;w13s15;s17s18;;;s1s24;s4s19;s5s25;s3s25;s24s27;s2;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;d28;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s24;s25;s25;s26;s27;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;/rC:;1.2043,9.8639,0;.8568,8.9207,0;-.8675,.4975,0;2.1939,10.0404,0;-.866,8.6134,0;-1.5103,9.3782,0;-6.0374,7.0471,0;-5.8618,6.0626,0;-4.1235,9.7918,0;-5.335,3.1093,0;-4.4637,8.8515,0;-5.5106,4.0937,0;-5.2726,7.6914,0;-6.6266,5.4184,0;-3.1391,9.9674,0;-4.3947,2.7691,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-2.4948,9.2026,0;-5.4482,8.6759,0;-6.451,4.4339,0;-4.2191,1.7846,0;.8675,1.5027,0;2.4985,8.3323,0;.8675,.4975,0;-.8675,1.5027,0;2.836,9.2737,0;1.5089,8.1558,0;0,2.0104,0;.5623,10.6305,0;-1.7328,-.0038,0;-2.8349,8.2623,0;-5.6237,9.6603,0;-7.2157,3.7896,0;-5.2035,1.609,0;-.0014,7.2719,0;1.8546,7.2175,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5354,10.9802,0;2.5912,.7997,0;3.8204,9.4493,0;0,-.5,0;-1.0361,8.1433,0;-1.3402,9.8484,0;-6.5075,7.2172,0;-5.3916,5.8926,0;-4.4457,10.1742,0;-5.7174,2.7871,0;-4.1416,8.4691,0;-5.1282,4.4159,0;-4.8024,7.5213,0;-7.0967,5.5884,0;-2.969,10.4376,0;-4.0123,3.0912,0;-3.0645,2.4304,0;-2.7604,.7252,0;-5.9404,8.5881,0;-4.1313,1.2924,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5,7.8323,0;2.9913,8.2474,0;1.0376,.0273,0;-1.0404,1.9719,0;.9456,10.9516,0;.1789,10.3095,0;.2412,11.0139,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.3648,8.0922,0;-3.005,7.7921,0;-3.3051,8.4323,0;-6.116,9.5725,0;-5.1315,9.7481,0;-5.7115,10.1526,0;-7.5379,4.172,0;-6.8936,3.4072,0;-7.5981,3.4675,0;-5.1157,1.1168,0;-5.2913,2.1013,0;-5.6958,1.5212,0;-.254,7.7034,0;.2511,6.8404,0;-.433,7.0193,0;1.3855,7.0446,0;2.3238,7.3903,0;2.0275,6.7483,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.9122,.4164,0;
Duplicates	ChEBI186793_t1;ChEBI187846_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186793_t1.sdf