CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192935_s0 (106427)

Formula C₄₀H₅₂O₄

MW 596.85

InChIKey YOYRSOYUXNJBMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 97

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.63

logP 9.4816

PSA 68.28

MR 185.66

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.99916

PM7_Total_Energy_ev -6794.86559

PM7_Electronic_Energy_ev -72166.00363

PM7_Dipole_Debye 6.5462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 666.83

PM7_COSMO_Volue_cubic_ang 825.34

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 2.9648639521956643

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

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

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

InChI 1/C40H52O4/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/h11-24H,25-28H2,1-10H3

InChI_3D 1S/C40H52O4/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/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-/t39-,40-/m0/s1

AuxInfo 1/0/N:31,32,33,34,37,38,39,40,35,36,3,4,5,6,13,14,7,8,15,16,9,10,11,12,25,26,23,24,17,18,19,20,1,2,21,22,29,30,27,28,41,42,43,44/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:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;;w5;w6;;;w9;w10;s3;s4;s5;s6;s7w13;s8w14;s9w15;s10w16;s11;s12;s1;s2;s1;s2;s21s23;s22s24;s25s27;s26s28;s17;s18;s19;s20;s27;s28;s29;s29;s30;s30;d1;d2;d21;d22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;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;/rC:;-10.7522,15.9508,0;-2.3196,10.0097,0;-2.9903,10.7514,0;-1.592,6.6229,0;-5.0025,12.9765,0;-2.2628,7.3646,0;-4.3318,12.2348,0;-1.5352,3.9777,0;-6.344,14.4599,0;-.8645,3.236,0;-7.0147,15.2016,0;-2.6265,9.058,0;-3.968,10.5414,0;-1.899,5.6711,0;-4.6955,13.9282,0;-1.9558,8.3163,0;-4.6387,11.2831,0;-1.2282,4.9294,0;-5.3663,14.6699,0;-1.1714,2.2843,0;-7.9924,14.9916,0;.3117,.9519,0;-9.8376,15.5425,0;-1.0014,0,0;-10.6488,16.9469,0;-.5007,1.5426,0;-9.1662,16.2895,0;-1.3079,.9519,0;-9.6704,17.1534,0;-.9781,8.5263,0;-5.6164,11.073,0;-.2506,5.1395,0;-5.0593,15.6216,0;.6691,2.8442,0;-8.3592,16.8801,0;-2.9071,.2411,0;-2.185,2.4662,0;-10.2122,18.8174,0;-8.0736,17.8695,0;.5869,-.8097,0;-11.6182,15.4507,0;-2.1491,2.0743,0;-8.2994,14.0398,0;-1.8307,10.1147,0;-2.8368,11.2273,0;-1.1032,6.7279,0;-5.4914,12.8715,0;-2.7516,7.2595,0;-3.8429,12.3398,0;-2.0241,3.8727,0;-6.4975,13.984,0;-.3756,3.341,0;-6.8612,15.6774,0;-3.1154,8.953,0;-4.1215,10.0655,0;-2.3878,5.5661,0;-4.2067,14.0332,0;.5621,1.3847,0;.7681,.7478,0;-9.433,15.2487,0;-10.0878,15.1096,0;-.9496,-.4973,0;-1.4907,-.1031,0;-11.1488,16.9467,0;-10.7008,17.4441,0;-.8731,8.0375,0;-.4892,8.6313,0;-1.0831,9.0152,0;-5.7214,11.5619,0;-5.5114,10.5842,0;-6.1053,10.968,0;-.1455,4.6506,0;-.3556,5.6283,0;.2383,5.2445,0;-5.5352,15.7751,0;-4.5835,15.4681,0;-4.9058,16.0975,0;.2972,3.1784,0;1.041,2.5099,0;1.0033,3.216,0;-8.6545,17.2836,0;-8.0639,16.4766,0;-7.9557,17.1754,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-10.6876,18.6626,0;-9.7368,18.9722,0;-10.367,19.2929,0;-8.2781,18.3257,0;-7.869,17.4132,0;-7.6173,18.074,0;

Duplicates ChEBI192935_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192935_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192935_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192935_s0.sdf

Formula	C₄₀H₅₂O₄
MW	596.85
InChIKey	YOYRSOYUXNJBMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	97
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.63
logP	9.4816
PSA	68.28
MR	185.66
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.99916
PM7_Total_Energy_ev	-6794.86559
PM7_Electronic_Energy_ev	-72166.00363
PM7_Dipole_Debye	6.5462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	666.83
PM7_COSMO_Volue_cubic_ang	825.34
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	2.9648639521956643
OPENEYE_Name	(2~{Z},4~{E},6~{Z},8~{E},10~{E},12~{E},14~{E},16~{Z},18~{E})-4,8,13,17-tetramethyl-1,20-bis[(1~{R})-1,2,2-trimethyl-4-oxo-cyclopentyl]icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
SMILES	C1(=O)CC(C(C1)(C)C)(C(=O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)C2(CC(=O)CC2(C)C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=C/C=C(/C=CC(=O)[C@]1(C)CC(=O)CC1(C)C)C)/C)/C=C/C=C(C=CC(=O)[C@]1(C)CC(=O)CC1(C)C)/C
InChI	1/C40H52O4/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/h11-24H,25-28H2,1-10H3
InChI_3D	1S/C40H52O4/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/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-/t39-,40-/m0/s1
AuxInfo	1/0/N:31,32,33,34,37,38,39,40,35,36,3,4,5,6,13,14,7,8,15,16,9,10,11,12,25,26,23,24,17,18,19,20,1,2,21,22,29,30,27,28,41,42,43,44/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:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;;w5;w6;;;w9;w10;s3;s4;s5;s6;s7w13;s8w14;s9w15;s10w16;s11;s12;s1;s2;s1;s2;s21s23;s22s24;s25s27;s26s28;s17;s18;s19;s20;s27;s28;s29;s29;s30;s30;d1;d2;d21;d22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;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;/rC:;-10.7522,15.9508,0;-2.3196,10.0097,0;-2.9903,10.7514,0;-1.592,6.6229,0;-5.0025,12.9765,0;-2.2628,7.3646,0;-4.3318,12.2348,0;-1.5352,3.9777,0;-6.344,14.4599,0;-.8645,3.236,0;-7.0147,15.2016,0;-2.6265,9.058,0;-3.968,10.5414,0;-1.899,5.6711,0;-4.6955,13.9282,0;-1.9558,8.3163,0;-4.6387,11.2831,0;-1.2282,4.9294,0;-5.3663,14.6699,0;-1.1714,2.2843,0;-7.9924,14.9916,0;.3117,.9519,0;-9.8376,15.5425,0;-1.0014,0,0;-10.6488,16.9469,0;-.5007,1.5426,0;-9.1662,16.2895,0;-1.3079,.9519,0;-9.6704,17.1534,0;-.9781,8.5263,0;-5.6164,11.073,0;-.2506,5.1395,0;-5.0593,15.6216,0;.6691,2.8442,0;-8.3592,16.8801,0;-2.9071,.2411,0;-2.185,2.4662,0;-10.2122,18.8174,0;-8.0736,17.8695,0;.5869,-.8097,0;-11.6182,15.4507,0;-2.1491,2.0743,0;-8.2994,14.0398,0;-1.8307,10.1147,0;-2.8368,11.2273,0;-1.1032,6.7279,0;-5.4914,12.8715,0;-2.7516,7.2595,0;-3.8429,12.3398,0;-2.0241,3.8727,0;-6.4975,13.984,0;-.3756,3.341,0;-6.8612,15.6774,0;-3.1154,8.953,0;-4.1215,10.0655,0;-2.3878,5.5661,0;-4.2067,14.0332,0;.5621,1.3847,0;.7681,.7478,0;-9.433,15.2487,0;-10.0878,15.1096,0;-.9496,-.4973,0;-1.4907,-.1031,0;-11.1488,16.9467,0;-10.7008,17.4441,0;-.8731,8.0375,0;-.4892,8.6313,0;-1.0831,9.0152,0;-5.7214,11.5619,0;-5.5114,10.5842,0;-6.1053,10.968,0;-.1455,4.6506,0;-.3556,5.6283,0;.2383,5.2445,0;-5.5352,15.7751,0;-4.5835,15.4681,0;-4.9058,16.0975,0;.2972,3.1784,0;1.041,2.5099,0;1.0033,3.216,0;-8.6545,17.2836,0;-8.0639,16.4766,0;-7.9557,17.1754,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-10.6876,18.6626,0;-9.7368,18.9722,0;-10.367,19.2929,0;-8.2781,18.3257,0;-7.869,17.4132,0;-7.6173,18.074,0;
Duplicates	ChEBI192935_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192935_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192935_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192935_s0.sdf