CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187207_t1 (101651)

Formula C₄₀H₅₂O₄

MW 596.85

InChIKey MMZJGGPVIRQQFZ-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 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 8.15

logP 8.2884

PSA 74.6

MR 186.266

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.72135

PM7_Total_Energy_ev -6793.37599

PM7_Electronic_Energy_ev -65990.51151

PM7_Dipole_Debye 6.05827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 697.82

PM7_COSMO_Volue_cubic_ang 828.01

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.8569656138731374

OPENEYE_Name 4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{E},14~{E},16~{S})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,12,14-heptaen-17-ynyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione

SMILES C(#CC(C=CC=C(C=CC=CC(C=CC=C(C=CC1=C(C(=O)C(=O)CC1(C)C)C)C)C)C)C)C2=C(C(C(CC2(C)C)O)O)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(=C/C=C/[C@@H](C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)C)/C

InChI 1/C40H52O4/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/h11-21,23,27,30,36,38,42,44H,25-26H2,1-10H3

InChI_3D 1S/C40H52O4/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/h11-21,23,27,30,36,38,42,44H,25-26H2,1-10H3/b15-11+,16-12+,17-13+,20-14+,23-21+,28-18+,29-19+/t27-,30-,36-,38-/m0/s1

AuxInfo 1/0/N:36,35,34,33,31,32,39,40,37,38,11,10,13,12,18,17,15,14,19,16,9,2,8,1,24,25,23,22,21,20,4,6,5,3,27,28,7,26,30,29,43,44,41,42/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;d4;d3;s4;s5;w8;;s10;;;s12;w13;w12;w10;w11;s13;s2s16;s9w19;w14s17;s15s18;;;s6;s7s24;s25s26;s3s25;s5s24;s4;s6;s20;s21;s22;s23;s29;s29;s30;s30;d7;s26;d27;s28;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s25;s25;s26;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;s42;s44;/rC:-3.2493,-.8772,0;-4.1146,-1.3785,0;-1.735,0,0;5.2453,-6.0495,0;4.3711,-5.5533,0;-.8675,-.4975,0;6.1151,-5.5456,0;2.8569,-6.4305,0;1.9901,-5.9318,0;-1.9748,-5.3395,0;-1.4736,-6.2048,0;-3.4786,-2.7436,0;.261,-7.9343,0;-2.9774,-3.6089,0;-.6058,-7.4355,0;-4.4786,-2.745,0;-2.9748,-5.3409,0;-1.9723,-7.0715,0;1.1263,-7.433,0;-4.9799,-1.8797,0;1.1248,-6.433,0;-3.4761,-4.4756,0;-1.4711,-7.9368,0;5.2454,-4.0443,0;-.8675,1.5129,0;;6.1107,-4.5456,0;0,1.0052,0;-1.735,1.0052,0;4.3756,-4.5482,0;5.2497,-7.0495,0;-.8675,-1.4975,0;-5.4811,-1.0144,0;.2581,-5.9343,0;-4.4761,-4.4771,0;-.9698,-8.8021,0;-3.4578,.6979,0;-2.34,2.6473,0;3.3904,-4.7194,0;3.7779,-2.9034,0;6.9826,-6.0431,0;1.7237,.3022,0;6.976,-4.0443,0;.605,2.6473,0;2.8576,-6.9305,0;1.9894,-5.4318,0;-1.7255,-4.9061,0;-.9736,-6.204,0;-3.2292,-2.3102,0;.2617,-8.4343,0;-2.4774,-3.6081,0;-.6065,-6.9355,0;-4.728,-3.1784,0;-3.2242,-5.7743,0;-2.4723,-7.0722,0;1.5596,-7.6824,0;-5.4125,-2.1303,0;-1.9037,-8.1874,0;4.9238,-3.6615,0;5.567,-3.6615,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;5.7497,-7.0473,0;4.7497,-7.0517,0;5.2519,-7.5495,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.9138,-1.265,0;-5.0485,-.7638,0;-5.7318,-.5818,0;.5074,-5.5009,0;.0087,-6.3677,0;-.1753,-5.6849,0;-4.4754,-4.9771,0;-4.9761,-4.4778,0;-4.4768,-3.9771,0;-1.4025,-9.0527,0;-.5372,-8.5515,0;-.7192,-9.2348,0;-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;3.476,-5.212,0;3.3048,-4.2268,0;2.8978,-4.805,0;3.308,-3.0742,0;4.2479,-2.7326,0;3.6072,-2.4335,0;2.0447,-.0811,0;1.0977,2.7322,0;

Duplicates ChEBI187207_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t1.sdf

Formula	C₄₀H₅₂O₄
MW	596.85
InChIKey	MMZJGGPVIRQQFZ-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	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	8.15
logP	8.2884
PSA	74.6
MR	186.266
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.72135
PM7_Total_Energy_ev	-6793.37599
PM7_Electronic_Energy_ev	-65990.51151
PM7_Dipole_Debye	6.05827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	697.82
PM7_COSMO_Volue_cubic_ang	828.01
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.8569656138731374
OPENEYE_Name	4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{E},14~{E},16~{S})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,12,14-heptaen-17-ynyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione
SMILES	C(#CC(C=CC=C(C=CC=CC(C=CC=C(C=CC1=C(C(=O)C(=O)CC1(C)C)C)C)C)C)C)C2=C(C(C(CC2(C)C)O)O)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(=C/C=C/[C@@H](C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)C)/C
InChI	1/C40H52O4/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/h11-21,23,27,30,36,38,42,44H,25-26H2,1-10H3
InChI_3D	1S/C40H52O4/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/h11-21,23,27,30,36,38,42,44H,25-26H2,1-10H3/b15-11+,16-12+,17-13+,20-14+,23-21+,28-18+,29-19+/t27-,30-,36-,38-/m0/s1
AuxInfo	1/0/N:36,35,34,33,31,32,39,40,37,38,11,10,13,12,18,17,15,14,19,16,9,2,8,1,24,25,23,22,21,20,4,6,5,3,27,28,7,26,30,29,43,44,41,42/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;d4;d3;s4;s5;w8;;s10;;;s12;w13;w12;w10;w11;s13;s2s16;s9w19;w14s17;s15s18;;;s6;s7s24;s25s26;s3s25;s5s24;s4;s6;s20;s21;s22;s23;s29;s29;s30;s30;d7;s26;d27;s28;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s25;s25;s26;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;s42;s44;/rC:-3.2493,-.8772,0;-4.1146,-1.3785,0;-1.735,0,0;5.2453,-6.0495,0;4.3711,-5.5533,0;-.8675,-.4975,0;6.1151,-5.5456,0;2.8569,-6.4305,0;1.9901,-5.9318,0;-1.9748,-5.3395,0;-1.4736,-6.2048,0;-3.4786,-2.7436,0;.261,-7.9343,0;-2.9774,-3.6089,0;-.6058,-7.4355,0;-4.4786,-2.745,0;-2.9748,-5.3409,0;-1.9723,-7.0715,0;1.1263,-7.433,0;-4.9799,-1.8797,0;1.1248,-6.433,0;-3.4761,-4.4756,0;-1.4711,-7.9368,0;5.2454,-4.0443,0;-.8675,1.5129,0;;6.1107,-4.5456,0;0,1.0052,0;-1.735,1.0052,0;4.3756,-4.5482,0;5.2497,-7.0495,0;-.8675,-1.4975,0;-5.4811,-1.0144,0;.2581,-5.9343,0;-4.4761,-4.4771,0;-.9698,-8.8021,0;-3.4578,.6979,0;-2.34,2.6473,0;3.3904,-4.7194,0;3.7779,-2.9034,0;6.9826,-6.0431,0;1.7237,.3022,0;6.976,-4.0443,0;.605,2.6473,0;2.8576,-6.9305,0;1.9894,-5.4318,0;-1.7255,-4.9061,0;-.9736,-6.204,0;-3.2292,-2.3102,0;.2617,-8.4343,0;-2.4774,-3.6081,0;-.6065,-6.9355,0;-4.728,-3.1784,0;-3.2242,-5.7743,0;-2.4723,-7.0722,0;1.5596,-7.6824,0;-5.4125,-2.1303,0;-1.9037,-8.1874,0;4.9238,-3.6615,0;5.567,-3.6615,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;5.7497,-7.0473,0;4.7497,-7.0517,0;5.2519,-7.5495,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.9138,-1.265,0;-5.0485,-.7638,0;-5.7318,-.5818,0;.5074,-5.5009,0;.0087,-6.3677,0;-.1753,-5.6849,0;-4.4754,-4.9771,0;-4.9761,-4.4778,0;-4.4768,-3.9771,0;-1.4025,-9.0527,0;-.5372,-8.5515,0;-.7192,-9.2348,0;-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;3.476,-5.212,0;3.3048,-4.2268,0;2.8978,-4.805,0;3.308,-3.0742,0;4.2479,-2.7326,0;3.6072,-2.4335,0;2.0447,-.0811,0;1.0977,2.7322,0;
Duplicates	ChEBI187207_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187207_t1.sdf