CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187153 (101595)

Formula C₄₀H₅₄O₃

MW 582.86

InChIKey FPIZYJYTADQUJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.47

logP 9.8925

PSA 57.53

MR 188.894

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.83403

PM7_Total_Energy_ev -6525.82066

PM7_Electronic_Energy_ev -60026.22152

PM7_Dipole_Debye 5.80573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.978

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 723.39

PM7_COSMO_Volue_cubic_ang 818.34

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 7.978

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 2.7982610419026046

OPENEYE_Name 3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E},21~{E},23~{S})-23,24-dihydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

SMILES C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC(C(C)(C)O)O)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)C)C

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

InChI_3D 1S/C40H54O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)37(41)28-29-39(36,7)8/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t38-/m0/s1

AuxInfo 1/0/N:32,31,33,30,34,29,35,36,37,38,7,6,9,8,10,15,14,12,11,17,13,16,18,5,19,4,20,26,27,23,22,24,21,25,1,2,3,39,28,40,41,42,43/E:(7,8)(9,10)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;;;w8;w9;w10;s6;s7;s8;s9;s10;;w19;s5w16;s11w14;s12w15;s13w17;w18s19;s3;s26;s2s27;s1;s21;s22;s23;s24;s25;s28;s28;;;s20;s37s38s39;d3;s39;s40;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;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;s42;s43;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-3.2406,-6.8772,0;-3.2391,-7.8772,0;-4.977,-3.8797,0;-1.5027,-10.8747,0;-3.2304,-13.8772,0;-4.9755,-4.8797,0;-1.5042,-9.8747,0;-3.2319,-12.8772,0;-4.1073,-6.3785,0;-2.3724,-8.3759,0;-4.1117,-3.3785,0;-2.368,-11.3759,0;-4.0957,-14.3784,0;-5.8278,-14.381,0;-6.6945,-13.8822,0;-4.1131,-2.3785,0;-4.1088,-5.3785,0;-2.3709,-9.3759,0;-2.3666,-12.3759,0;-4.9625,-13.8797,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9799,-1.8797,0;-3.2435,-4.8772,0;-3.2362,-9.8772,0;-1.4998,-12.8747,0;-4.9639,-12.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-8.9264,-14.0194,0;-9.2904,-15.386,0;-7.5598,-14.3835,0;-8.4251,-14.8847,0;.8653,-.5013,0;-7.0585,-15.2488,0;-7.9238,-15.75,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8079,-6.6266,0;-3.6718,-8.1278,0;-5.4103,-3.6303,0;-1.0693,-11.124,0;-2.797,-14.1266,0;-5.4082,-5.1303,0;-1.0715,-9.624,0;-3.6652,-12.6278,0;-4.54,-6.6291,0;-1.9397,-8.1253,0;-3.6783,-3.6278,0;-2.8014,-11.1266,0;-4.095,-14.8784,0;-5.827,-14.881,0;-6.6952,-13.3822,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.2292,-2.3131,0;-4.7305,-1.4463,0;-5.4132,-1.6303,0;-3.4941,-4.4445,0;-2.9928,-5.3098,0;-2.8108,-4.6266,0;-2.9856,-10.3098,0;-3.4868,-9.4445,0;-3.6689,-10.1278,0;-1.7492,-13.308,0;-1.2504,-12.4413,0;-1.0664,-13.124,0;-5.4639,-12.8804,0;-4.4639,-12.879,0;-4.9646,-12.3797,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-8.4937,-13.7688,0;-9.359,-14.2701,0;-9.177,-13.5868,0;-9.541,-14.9533,0;-9.0398,-15.8186,0;-9.7231,-15.6366,0;-7.8104,-13.9508,0;-6.5586,-15.248,0;-8.1732,-16.1834,0;

Duplicates ChEBI187153

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187153.sdf

Formula	C₄₀H₅₄O₃
MW	582.86
InChIKey	FPIZYJYTADQUJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.47
logP	9.8925
PSA	57.53
MR	188.894
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.83403
PM7_Total_Energy_ev	-6525.82066
PM7_Electronic_Energy_ev	-60026.22152
PM7_Dipole_Debye	5.80573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.978
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	723.39
PM7_COSMO_Volue_cubic_ang	818.34
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	7.978
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	2.7982610419026046
OPENEYE_Name	3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E},21~{E},23~{S})-23,24-dihydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC(C(C)(C)O)O)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)C)C
InChI	1/C40H54O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)37(41)28-29-39(36,7)8/h11-27,38,42-43H,28-29H2,1-10H3
InChI_3D	1S/C40H54O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)37(41)28-29-39(36,7)8/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t38-/m0/s1
AuxInfo	1/0/N:32,31,33,30,34,29,35,36,37,38,7,6,9,8,10,15,14,12,11,17,13,16,18,5,19,4,20,26,27,23,22,24,21,25,1,2,3,39,28,40,41,42,43/E:(7,8)(9,10)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;;;w8;w9;w10;s6;s7;s8;s9;s10;;w19;s5w16;s11w14;s12w15;s13w17;w18s19;s3;s26;s2s27;s1;s21;s22;s23;s24;s25;s28;s28;;;s20;s37s38s39;d3;s39;s40;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;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;s42;s43;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-3.2406,-6.8772,0;-3.2391,-7.8772,0;-4.977,-3.8797,0;-1.5027,-10.8747,0;-3.2304,-13.8772,0;-4.9755,-4.8797,0;-1.5042,-9.8747,0;-3.2319,-12.8772,0;-4.1073,-6.3785,0;-2.3724,-8.3759,0;-4.1117,-3.3785,0;-2.368,-11.3759,0;-4.0957,-14.3784,0;-5.8278,-14.381,0;-6.6945,-13.8822,0;-4.1131,-2.3785,0;-4.1088,-5.3785,0;-2.3709,-9.3759,0;-2.3666,-12.3759,0;-4.9625,-13.8797,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9799,-1.8797,0;-3.2435,-4.8772,0;-3.2362,-9.8772,0;-1.4998,-12.8747,0;-4.9639,-12.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-8.9264,-14.0194,0;-9.2904,-15.386,0;-7.5598,-14.3835,0;-8.4251,-14.8847,0;.8653,-.5013,0;-7.0585,-15.2488,0;-7.9238,-15.75,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8079,-6.6266,0;-3.6718,-8.1278,0;-5.4103,-3.6303,0;-1.0693,-11.124,0;-2.797,-14.1266,0;-5.4082,-5.1303,0;-1.0715,-9.624,0;-3.6652,-12.6278,0;-4.54,-6.6291,0;-1.9397,-8.1253,0;-3.6783,-3.6278,0;-2.8014,-11.1266,0;-4.095,-14.8784,0;-5.827,-14.881,0;-6.6952,-13.3822,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.2292,-2.3131,0;-4.7305,-1.4463,0;-5.4132,-1.6303,0;-3.4941,-4.4445,0;-2.9928,-5.3098,0;-2.8108,-4.6266,0;-2.9856,-10.3098,0;-3.4868,-9.4445,0;-3.6689,-10.1278,0;-1.7492,-13.308,0;-1.2504,-12.4413,0;-1.0664,-13.124,0;-5.4639,-12.8804,0;-4.4639,-12.879,0;-4.9646,-12.3797,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-8.4937,-13.7688,0;-9.359,-14.2701,0;-9.177,-13.5868,0;-9.541,-14.9533,0;-9.0398,-15.8186,0;-9.7231,-15.6366,0;-7.8104,-13.9508,0;-6.5586,-15.248,0;-8.1732,-16.1834,0;
Duplicates	ChEBI187153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187153.sdf