CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3378 (1212)

Formula C₄₀H₅₆O₄

MW 600.88

InChIKey GVOIABOMXKDDGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 101

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

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 9.41

logP 9.0652

PSA 74.6

MR 187.584

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.02259

PM7_Total_Energy_ev -6849.16685

PM7_Electronic_Energy_ev -66657.3063

PM7_Dipole_Debye 1.87885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 703.93

PM7_COSMO_Volue_cubic_ang 830.19

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 3.0242741583321595

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-1,20-bis[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

SMILES C(=CC=C(C=CC=C(C=CC(=O)C1(CC(CC1(C)C)O)C)C)C)C=C(C=CC=C(C=CC(=O)C2(CC(CC2(C)C)O)C)C)C

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

InChI 1/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3

InChI_3D 1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1

AuxInfo 1/0/N:31,32,33,34,37,38,39,40,35,36,1,2,3,4,11,12,5,6,13,14,7,8,9,10,23,24,21,22,15,16,17,18,25,26,19,20,29,30,27,28,43,44,41,42/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;s1;s2;s3;s4;s5w11;s6w12;s7w13;s8w14;s9;s10;;;;;s21s23;s22s24;s19s21;s20s22;s23s27;s24s28;s15;s16;s17;s18;s27;s28;s29;s29;s30;s30;d19;d20;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s43;s44;/rC:4.7887,-5.4291,0;5.5982,-4.842,0;2.0491,-4.2065,0;7.01,-1.6787,0;2.1528,-5.2011,0;6.2004,-2.2657,0;.1191,-2.3968,0;7.6122,.8976,0;.0154,-1.4022,0;6.699,1.3052,0;3.8755,-5.0216,0;5.4945,-3.8474,0;1.1359,-3.7989,0;6.9063,-.6841,0;3.0659,-5.6086,0;6.3041,-3.2604,0;1.0323,-2.8043,0;7.7159,-.097,0;-.8978,-.9946,0;6.5954,2.2998,0;;5.3711,1.7555,0;-.5007,1.5426,0;4.0604,2.7107,0;.3117,.9519,0;4.3694,1.755,0;-1.0014,0,0;5.6822,2.7073,0;-1.3079,.9519,0;4.8726,3.2944,0;3.1696,-6.6032,0;7.2173,-3.6679,0;1.8418,-2.2172,0;8.629,-.5045,0;-1.9799,-.2062,0;6.1822,3.5734,0;-2.9071,.2411,0;-2.185,2.4662,0;6.0451,4.5936,0;3.7058,4.5986,0;-1.7073,-1.5817,0;7.4049,2.8869,0;1.1882,2.4666,0;2.6574,1.3924,0;4.8405,-5.9264,0;6.0548,-5.0458,0;2.4539,-3.9129,0;7.4666,-1.8824,0;1.748,-5.4946,0;5.7438,-2.062,0;-.2857,-2.6903,0;8.017,1.1912,0;.4202,-1.1086,0;6.2943,1.0116,0;3.8236,-4.5243,0;5.038,-3.6437,0;.7311,-4.0925,0;6.4497,-.4803,0;.4889,-.1047,0;-.0526,-.4972,0;5.3187,1.2582,0;5.86,1.651,0;-.8361,1.9134,0;-.1665,1.9145,0;3.8121,3.1447,0;3.6031,2.5085,0;.7681,.7478,0;4.4216,1.2577,0;3.6669,-6.5514,0;2.6723,-6.6551,0;3.2214,-7.1006,0;7.421,-3.2113,0;7.0135,-4.1245,0;7.6739,-3.8717,0;1.5483,-1.8125,0;2.1353,-2.622,0;2.2466,-1.9237,0;8.8328,-.0479,0;8.4253,-.9611,0;9.0856,-.7083,0;-2.083,.2831,0;-1.8768,-.6954,0;-2.4692,-.3093,0;6.6152,3.3234,0;6.4322,4.0064,0;5.7492,3.8234,0;-2.704,-.2158,0;-3.1101,.698,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;6.4163,4.2586,0;5.6739,4.9286,0;6.3801,4.9648,0;4.0784,4.932,0;3.3332,4.2652,0;3.3724,4.9713,0;1.6882,2.4661,0;2.5025,.917,0;

Duplicates ChEBI3378

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3378.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3378.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3378.sdf

Formula	C₄₀H₅₆O₄
MW	600.88
InChIKey	GVOIABOMXKDDGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	101
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
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	9.41
logP	9.0652
PSA	74.6
MR	187.584
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.02259
PM7_Total_Energy_ev	-6849.16685
PM7_Electronic_Energy_ev	-66657.3063
PM7_Dipole_Debye	1.87885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	703.93
PM7_COSMO_Volue_cubic_ang	830.19
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	3.0242741583321595
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-1,20-bis[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
SMILES	C(=CC=C(C=CC=C(C=CC(=O)C1(CC(CC1(C)C)O)C)C)C)C=C(C=CC=C(C=CC(=O)C2(CC(CC2(C)C)O)C)C)C
Canonical_SMILES	O[C@@H]1C[C@@](C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C)C)/C)/C
InChI	1/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3
InChI_3D	1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
AuxInfo	1/0/N:31,32,33,34,37,38,39,40,35,36,1,2,3,4,11,12,5,6,13,14,7,8,9,10,23,24,21,22,15,16,17,18,25,26,19,20,29,30,27,28,43,44,41,42/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;s1;s2;s3;s4;s5w11;s6w12;s7w13;s8w14;s9;s10;;;;;s21s23;s22s24;s19s21;s20s22;s23s27;s24s28;s15;s16;s17;s18;s27;s28;s29;s29;s30;s30;d19;d20;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s43;s44;/rC:4.7887,-5.4291,0;5.5982,-4.842,0;2.0491,-4.2065,0;7.01,-1.6787,0;2.1528,-5.2011,0;6.2004,-2.2657,0;.1191,-2.3968,0;7.6122,.8976,0;.0154,-1.4022,0;6.699,1.3052,0;3.8755,-5.0216,0;5.4945,-3.8474,0;1.1359,-3.7989,0;6.9063,-.6841,0;3.0659,-5.6086,0;6.3041,-3.2604,0;1.0323,-2.8043,0;7.7159,-.097,0;-.8978,-.9946,0;6.5954,2.2998,0;;5.3711,1.7555,0;-.5007,1.5426,0;4.0604,2.7107,0;.3117,.9519,0;4.3694,1.755,0;-1.0014,0,0;5.6822,2.7073,0;-1.3079,.9519,0;4.8726,3.2944,0;3.1696,-6.6032,0;7.2173,-3.6679,0;1.8418,-2.2172,0;8.629,-.5045,0;-1.9799,-.2062,0;6.1822,3.5734,0;-2.9071,.2411,0;-2.185,2.4662,0;6.0451,4.5936,0;3.7058,4.5986,0;-1.7073,-1.5817,0;7.4049,2.8869,0;1.1882,2.4666,0;2.6574,1.3924,0;4.8405,-5.9264,0;6.0548,-5.0458,0;2.4539,-3.9129,0;7.4666,-1.8824,0;1.748,-5.4946,0;5.7438,-2.062,0;-.2857,-2.6903,0;8.017,1.1912,0;.4202,-1.1086,0;6.2943,1.0116,0;3.8236,-4.5243,0;5.038,-3.6437,0;.7311,-4.0925,0;6.4497,-.4803,0;.4889,-.1047,0;-.0526,-.4972,0;5.3187,1.2582,0;5.86,1.651,0;-.8361,1.9134,0;-.1665,1.9145,0;3.8121,3.1447,0;3.6031,2.5085,0;.7681,.7478,0;4.4216,1.2577,0;3.6669,-6.5514,0;2.6723,-6.6551,0;3.2214,-7.1006,0;7.421,-3.2113,0;7.0135,-4.1245,0;7.6739,-3.8717,0;1.5483,-1.8125,0;2.1353,-2.622,0;2.2466,-1.9237,0;8.8328,-.0479,0;8.4253,-.9611,0;9.0856,-.7083,0;-2.083,.2831,0;-1.8768,-.6954,0;-2.4692,-.3093,0;6.6152,3.3234,0;6.4322,4.0064,0;5.7492,3.8234,0;-2.704,-.2158,0;-3.1101,.698,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;6.4163,4.2586,0;5.6739,4.9286,0;6.3801,4.9648,0;4.0784,4.932,0;3.3332,4.2652,0;3.3724,4.9713,0;1.6882,2.4661,0;2.5025,.917,0;
Duplicates	ChEBI3378
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3378.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3378.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3378.sdf