CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9603 (4389)

Formula C₃₆H₃₈O₈

MW 598.69

InChIKey WWZMXEIBZCEIFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.92

logP 4.7361

PSA 111.52

MR 162.541

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.48867

PM7_Total_Energy_ev -7295.94069

PM7_Electronic_Energy_ev -78930.34434

PM7_Dipole_Debye 3.05723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 562.68

PM7_COSMO_Volue_cubic_ang 717.86

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.805

PM7_Global_Hardness_ev 4.4025

PM7_Global_Softness_ev 0.2271436683702442

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -1.100625

PM7_Electrophilicity_ev 2.627063060760931

OPENEYE_Name [(1~{R},2~{R},6~{R},10~{S},11~{R},13~{S},15~{R},17~{R})-13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate

SMILES c1ccc(cc1)CC23OC4C5C=C(CC6(C(=O)C(=CC6C5(O2)C(CC4(O3)C(=C)C)C)C)O)COC(=O)Cc7ccc(cc7)O

Canonical_SMILES O=C(Cc1ccc(cc1)O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1

InChI 1/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3

InChI_3D 1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/m1/s1

AuxInfo 1/0/N:18,32,31,33,1,2,3,4,5,6,7,8,9,13,14,34,22,21,35,36,19,15,25,10,11,16,12,24,23,20,17,26,27,28,30,29,42,38,37,43,44,39,40,41/E:(6,7)(8,9)(10,11)(12,13)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;d13;d14;s15;;d18;;s16;;s13;s14;s22;s24;s17s21s23;s19s22s26;s23s24s25;;s15;s19;s25;s10s20;s11s30;s16;d17;d20;s26s30;s28s30;s29s30;s12;s27;s20s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s21;s21;s22;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0099,5.6782,0;3.5484,4.0057,0;4.9789,5.4108,0;4.5174,3.7383,0;3.2996,4.9743,0;0,2.0104,0;5.2375,4.4395,0;-3.9053,7.1545,0;-1.9266,4.5836,0;-3.3924,8.0129,0;-1.2686,5.3366,0;-2.4174,7.7904,0;-6.7077,3.9897,0;-6.0386,3.2465,0;1.3717,5.5064,0;-1.4472,6.3206,0;-4.9146,4.4194,0;-3.2473,6.4014,0;-2.9256,4.6284,0;-4.5079,5.3329,0;-3.3323,3.7149,0;-2.3278,6.7944,0;-4.3268,3.6104,0;-3.5134,5.4374,0;-1.75,3.0104,0;-3.7854,8.9325,0;-6.3476,2.2955,0;-4.4381,6.3305,0;2.3356,5.2403,0;0,3.0104,0;-.3047,5.0706,0;-1.6644,8.4484,0;1.1201,6.4742,0;-2.7445,2.9059,0;-4.5347,2.6322,0;-3.1066,6.351,0;6.2015,4.1734,0;-2.3727,5.7954,0;.6593,4.8046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8835,6.1619,0;3.1917,3.6553,0;5.3341,5.7627,0;4.6417,3.254,0;-4.4032,7.1097,0;-1.7301,4.1238,0;-6.5532,4.4652,0;-7.1968,3.8857,0;-.9477,6.2981,0;-1.3142,6.8026,0;-5.3291,4.699,0;-5.2619,4.0597,0;-3.1361,6.8889,0;-2.6886,5.0687,0;-4.993,5.4539,0;-3.6262,4.1194,0;-3.3256,9.129,0;-4.2452,8.7359,0;-3.9819,9.3922,0;-5.8721,2.1409,0;-6.8231,2.45,0;-6.5021,1.8199,0;-3.9393,6.2956,0;-4.9369,6.3654,0;-4.4032,6.8293,0;2.2026,4.7583,0;2.4686,5.7223,0;0,3.5104,0;.5,3.0104,0;-.1717,5.5526,0;-.4377,4.5886,0;6.5577,4.5243,0;-1.9513,5.5263,0;

Duplicates ChEBI9603

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9603.sdf

Formula	C₃₆H₃₈O₈
MW	598.69
InChIKey	WWZMXEIBZCEIFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.92
logP	4.7361
PSA	111.52
MR	162.541
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.48867
PM7_Total_Energy_ev	-7295.94069
PM7_Electronic_Energy_ev	-78930.34434
PM7_Dipole_Debye	3.05723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	562.68
PM7_COSMO_Volue_cubic_ang	717.86
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.805
PM7_Global_Hardness_ev	4.4025
PM7_Global_Softness_ev	0.2271436683702442
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-1.100625
PM7_Electrophilicity_ev	2.627063060760931
OPENEYE_Name	[(1~{R},2~{R},6~{R},10~{S},11~{R},13~{S},15~{R},17~{R})-13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILES	c1ccc(cc1)CC23OC4C5C=C(CC6(C(=O)C(=CC6C5(O2)C(CC4(O3)C(=C)C)C)C)O)COC(=O)Cc7ccc(cc7)O
Canonical_SMILES	O=C(Cc1ccc(cc1)O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1
InChI	1/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3
InChI_3D	1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/m1/s1
AuxInfo	1/0/N:18,32,31,33,1,2,3,4,5,6,7,8,9,13,14,34,22,21,35,36,19,15,25,10,11,16,12,24,23,20,17,26,27,28,30,29,42,38,37,43,44,39,40,41/E:(6,7)(8,9)(10,11)(12,13)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;d13;d14;s15;;d18;;s16;;s13;s14;s22;s24;s17s21s23;s19s22s26;s23s24s25;;s15;s19;s25;s10s20;s11s30;s16;d17;d20;s26s30;s28s30;s29s30;s12;s27;s20s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s21;s21;s22;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0099,5.6782,0;3.5484,4.0057,0;4.9789,5.4108,0;4.5174,3.7383,0;3.2996,4.9743,0;0,2.0104,0;5.2375,4.4395,0;-3.9053,7.1545,0;-1.9266,4.5836,0;-3.3924,8.0129,0;-1.2686,5.3366,0;-2.4174,7.7904,0;-6.7077,3.9897,0;-6.0386,3.2465,0;1.3717,5.5064,0;-1.4472,6.3206,0;-4.9146,4.4194,0;-3.2473,6.4014,0;-2.9256,4.6284,0;-4.5079,5.3329,0;-3.3323,3.7149,0;-2.3278,6.7944,0;-4.3268,3.6104,0;-3.5134,5.4374,0;-1.75,3.0104,0;-3.7854,8.9325,0;-6.3476,2.2955,0;-4.4381,6.3305,0;2.3356,5.2403,0;0,3.0104,0;-.3047,5.0706,0;-1.6644,8.4484,0;1.1201,6.4742,0;-2.7445,2.9059,0;-4.5347,2.6322,0;-3.1066,6.351,0;6.2015,4.1734,0;-2.3727,5.7954,0;.6593,4.8046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8835,6.1619,0;3.1917,3.6553,0;5.3341,5.7627,0;4.6417,3.254,0;-4.4032,7.1097,0;-1.7301,4.1238,0;-6.5532,4.4652,0;-7.1968,3.8857,0;-.9477,6.2981,0;-1.3142,6.8026,0;-5.3291,4.699,0;-5.2619,4.0597,0;-3.1361,6.8889,0;-2.6886,5.0687,0;-4.993,5.4539,0;-3.6262,4.1194,0;-3.3256,9.129,0;-4.2452,8.7359,0;-3.9819,9.3922,0;-5.8721,2.1409,0;-6.8231,2.45,0;-6.5021,1.8199,0;-3.9393,6.2956,0;-4.9369,6.3654,0;-4.4032,6.8293,0;2.2026,4.7583,0;2.4686,5.7223,0;0,3.5104,0;.5,3.0104,0;-.1717,5.5526,0;-.4377,4.5886,0;6.5577,4.5243,0;-1.9513,5.5263,0;
Duplicates	ChEBI9603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9603.sdf