CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4941 (2066)

Formula C₃₂H₄₂O₇

MW 538.68

InChIKey HZIPPZZEKIZPCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.13

logP 4.4056

PSA 110.13

MR 150.022

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.6753

PM7_Total_Energy_ev -6562.97265

PM7_Electronic_Energy_ev -68800.68636

PM7_Dipole_Debye 4.6386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 553.09

PM7_COSMO_Volue_cubic_ang 676.96

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 3.044285503685504

OPENEYE_Name [(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},14~{R},15~{R})-14-acetoxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (2~{Z},4~{E},6~{E})-deca-2,4,6-trienoate

SMILES C1=C(C(=O)C2C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C)OC(=O)C=CC=CC=CCCC)O)C

Canonical_SMILES CCC/C=C/C=C/C=CC(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@H]1[C@H]3C=C(C1=O)C)O

InChI 1/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3

InChI_3D 1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1

AuxInfo 1/0/N:29,24,26,25,27,28,32,31,11,10,7,6,8,9,1,14,2,30,3,19,13,4,17,15,16,12,5,18,20,23,21,22,37,35,34,33,36,39,38/E:(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;w8;s7;w10;s9;;s4;s1;s2;s5s14s15;s16;;s19;s15s16s19;s18s20;s18s22;s3;s13;s19;s23;s23;;s4;s11;s29s31;d5;d12;d13;s21;s30;s12s22;s13s20;s1;s2;s6;s7;s8;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;.2407,-7.2249,0;-.6666,-7.6453,0;.3304,-6.2289,0;1.2377,-5.8086,0;-.7563,-8.6412,0;-1.6636,-9.0616,0;1.3274,-4.8126,0;-.5571,-3.9736,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-1.5237,-4.2301,0;.1547,-2.2238,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-4.1168,-7.3347,0;3.9383,1.3404,0;-2.4813,-8.486,0;-3.299,-7.9104,0;.5,2.5388,0;.5097,-4.237,0;.1483,-4.6825,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.2347,-4.3922,0;-.2959,-3.0084,0;-.2939,-.4045,0;3.7135,-.3559,0;.6496,-7.5127,0;-1.0755,-7.3575,0;-.0785,-5.9411,0;1.6466,-6.0964,0;-.3474,-8.929,0;-1.7084,-9.5596,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;3.4209,-1.6214,0;.6226,-1.2979,0;1.438,-3.0579,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-1.3954,-4.7133,0;-1.6519,-3.7468,0;-2.0069,-4.3583,0;-.1311,-1.8135,0;-.2556,-2.5096,0;.4405,-2.6341,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-3.829,-6.9259,0;-4.5256,-7.0469,0;-4.4046,-7.7436,0;3.6628,1.7577,0;4.2137,.9231,0;-2.1935,-8.0771,0;-2.7691,-8.8948,0;-3.5869,-8.3192,0;-3.0112,-7.5015,0;2.4692,-1.7868,0;4.7429,2.3904,0;

Duplicates ChEBI4941

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4941.sdf

Formula	C₃₂H₄₂O₇
MW	538.68
InChIKey	HZIPPZZEKIZPCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.13
logP	4.4056
PSA	110.13
MR	150.022
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.6753
PM7_Total_Energy_ev	-6562.97265
PM7_Electronic_Energy_ev	-68800.68636
PM7_Dipole_Debye	4.6386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	553.09
PM7_COSMO_Volue_cubic_ang	676.96
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	3.044285503685504
OPENEYE_Name	[(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},14~{R},15~{R})-14-acetoxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (2~{Z},4~{E},6~{E})-deca-2,4,6-trienoate
SMILES	C1=C(C(=O)C2C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C)OC(=O)C=CC=CC=CCCC)O)C
Canonical_SMILES	CCC/C=C/C=C/C=CC(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@H]1[C@H]3C=C(C1=O)C)O
InChI	1/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3
InChI_3D	1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1
AuxInfo	1/0/N:29,24,26,25,27,28,32,31,11,10,7,6,8,9,1,14,2,30,3,19,13,4,17,15,16,12,5,18,20,23,21,22,37,35,34,33,36,39,38/E:(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;w8;s7;w10;s9;;s4;s1;s2;s5s14s15;s16;;s19;s15s16s19;s18s20;s18s22;s3;s13;s19;s23;s23;;s4;s11;s29s31;d5;d12;d13;s21;s30;s12s22;s13s20;s1;s2;s6;s7;s8;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;.2407,-7.2249,0;-.6666,-7.6453,0;.3304,-6.2289,0;1.2377,-5.8086,0;-.7563,-8.6412,0;-1.6636,-9.0616,0;1.3274,-4.8126,0;-.5571,-3.9736,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-1.5237,-4.2301,0;.1547,-2.2238,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-4.1168,-7.3347,0;3.9383,1.3404,0;-2.4813,-8.486,0;-3.299,-7.9104,0;.5,2.5388,0;.5097,-4.237,0;.1483,-4.6825,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.2347,-4.3922,0;-.2959,-3.0084,0;-.2939,-.4045,0;3.7135,-.3559,0;.6496,-7.5127,0;-1.0755,-7.3575,0;-.0785,-5.9411,0;1.6466,-6.0964,0;-.3474,-8.929,0;-1.7084,-9.5596,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;3.4209,-1.6214,0;.6226,-1.2979,0;1.438,-3.0579,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-1.3954,-4.7133,0;-1.6519,-3.7468,0;-2.0069,-4.3583,0;-.1311,-1.8135,0;-.2556,-2.5096,0;.4405,-2.6341,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-3.829,-6.9259,0;-4.5256,-7.0469,0;-4.4046,-7.7436,0;3.6628,1.7577,0;4.2137,.9231,0;-2.1935,-8.0771,0;-2.7691,-8.8948,0;-3.5869,-8.3192,0;-3.0112,-7.5015,0;2.4692,-1.7868,0;4.7429,2.3904,0;
Duplicates	ChEBI4941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4941.sdf