CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184051_s0 (98787)

Formula C₃₈H₄₆O₉

MW 646.78

InChIKey VDSCKSOYNLTQSY-BLHHPTNJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 7.5151

PSA 139.59

MR 181.304

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.2855

PM7_Total_Energy_ev -7946.74928

PM7_Electronic_Energy_ev -94398.63353

PM7_Dipole_Debye 6.17795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 586.32

PM7_COSMO_Volue_cubic_ang 799.91

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.7953200669107434

OPENEYE_Name (3~{R},4~{R},7~{R},18~{S})-4-[(~{E})-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.0^{3,7}.0^{3,11}.0^{15,20}]henicosa-1(21),10,13,15(20),16-pentaene-4-carboxylic acid

SMILES c12c(c(c3c(c1O)C(=O)C4=CCCC5C4(O3)C(OC5(C)C)(C(=O)O)CC=C(C(=O)O)C)CC=C(C)C)OC(C=C2)(C)CCC=C(C)C

Canonical_SMILES CC(=CCc1c2O[C@@]34C(=CCC[C@@H]3C(O[C@@]4(C/C=C(/C(=O)O)C)C(=O)O)(C)C)C(=O)c2c(c2c1O[C@@](C)(CCC=C(C)C)C=C2)O)C

InChI 1/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/f/h41,43H

InChI_3D 1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27-,36+,37+,38+/m1/s1

AuxInfo 1/1/N:30,31,28,29,27,33,34,32,20,37,14,9,21,13,35,12,7,38,8,36,17,16,15,1,3,11,22,2,6,10,4,5,18,19,26,23,25,24,45,39,40,46,41,47,42,43,44/E:(1,2)(3,4)(6,7)(41,42)(43,44)/F:30,31,28,29,27,33,34,32,20,37,14,9,21,13,35,12,7,38,8,36,17,16,15,1,3,11,22,2,6,10,4,5,18,19,26,23,25,24,45,39,46,40,47,41,42,43,44/E:(1,2)(3,4)(6,7)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;;s2;d9s10;;;;w12;d13;d14;s15;;s9;s20;s21;s8;s11s22;s19s24;s22;s15;s16;s16;s17;s17;s23;s26;s26;s3s13;s12s25;s14;s23s37;d10;d18;d19;s4s23;s5s24;s25s26;s6;s18;s19;s7;s8;s9;s12;s13;s14;s20;s20;s21;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s45;s46;s47;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,.866,0;4,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.3128,-.8169,0;-1.375,-4.1136,0;-4.8727,2.4105,0;2.1218,-.2292,0;-2.375,-4.1136,0;-5.8124,2.0684,0;2.0173,.7654,0;.5219,-2.806,0;4.5,-2.5981,0;4,-3.4641,0;3,-3.4641,0;-2,0,0;2.5,-2.5981,0;1.5219,-2.806,0;2.3309,-4.2072,0;3.0354,-.6359,0;-2.875,-3.2476,0;-2.875,-4.9796,0;-6.5784,2.7112,0;-5.986,1.0836,0;-3.3406,-1.1249,0;3.7467,-5.2359,0;1.8309,-5.0733,0;-.875,-3.2476,0;1.4173,-1.8115,0;-4.1066,1.7677,0;-3.3406,1.1249,0;3,0,0;1.1037,1.1721,0;.0219,-1.94,0;-1.5,-.866,0;1.5,-2.5981,0;1.4173,-3.8005,0;1.875,1.5155,0;2.8263,1.3531,0;.0219,-3.672,0;-.25,1.299,0;-1.75,1.299,0;4.25,-1.299,0;.856,-.6136,0;-1.125,-4.5466,0;-4.7858,2.9029,0;4.883,-2.2767,0;4.883,-2.9195,0;4.4698,-3.6351,0;3.9132,-3.9565,0;3.25,-3.0311,0;3.2387,-.1791,0;3.4921,-.8393,0;2.832,-1.0927,0;-2.442,-2.9976,0;-3.308,-3.4976,0;-3.125,-2.8146,0;-3.308,-4.7296,0;-2.442,-5.2296,0;-3.125,-5.4127,0;-6.257,3.0942,0;-6.8998,2.3282,0;-6.9614,3.0326,0;-6.4784,1.1705,0;-5.4936,.9968,0;-6.0728,.5912,0;-3.662,-.7419,0;-3.0192,-1.5079,0;-3.7236,-1.4463,0;4.0405,-4.8314,0;3.4528,-5.6404,0;4.1512,-5.5298,0;1.3979,-4.8233,0;2.2639,-5.3233,0;1.5809,-5.5063,0;-1.308,-2.9976,0;-.442,-3.4976,0;1.9146,-1.7592,0;.9201,-1.8637,0;-3.7852,2.1507,0;-4.428,1.3846,0;-3.662,.7419,0;-3.0192,1.5079,0;1.625,1.9486,0;2.774,1.8504,0;.2719,-4.105,0;

Duplicates ChEBI184051_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184051_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184051_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184051_s0.sdf

Formula	C₃₈H₄₆O₉
MW	646.78
InChIKey	VDSCKSOYNLTQSY-BLHHPTNJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	7.5151
PSA	139.59
MR	181.304
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.2855
PM7_Total_Energy_ev	-7946.74928
PM7_Electronic_Energy_ev	-94398.63353
PM7_Dipole_Debye	6.17795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	586.32
PM7_COSMO_Volue_cubic_ang	799.91
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.7953200669107434
OPENEYE_Name	(3~{R},4~{R},7~{R},18~{S})-4-[(~{E})-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.0^{3,7}.0^{3,11}.0^{15,20}]henicosa-1(21),10,13,15(20),16-pentaene-4-carboxylic acid
SMILES	c12c(c(c3c(c1O)C(=O)C4=CCCC5C4(O3)C(OC5(C)C)(C(=O)O)CC=C(C(=O)O)C)CC=C(C)C)OC(C=C2)(C)CCC=C(C)C
Canonical_SMILES	CC(=CCc1c2O[C@@]34C(=CCC[C@@H]3C(O[C@@]4(C/C=C(/C(=O)O)C)C(=O)O)(C)C)C(=O)c2c(c2c1O[C@@](C)(CCC=C(C)C)C=C2)O)C
InChI	1/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/f/h41,43H
InChI_3D	1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27-,36+,37+,38+/m1/s1
AuxInfo	1/1/N:30,31,28,29,27,33,34,32,20,37,14,9,21,13,35,12,7,38,8,36,17,16,15,1,3,11,22,2,6,10,4,5,18,19,26,23,25,24,45,39,40,46,41,47,42,43,44/E:(1,2)(3,4)(6,7)(41,42)(43,44)/F:30,31,28,29,27,33,34,32,20,37,14,9,21,13,35,12,7,38,8,36,17,16,15,1,3,11,22,2,6,10,4,5,18,19,26,23,25,24,45,39,46,40,47,41,42,43,44/E:(1,2)(3,4)(6,7)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;;s2;d9s10;;;;w12;d13;d14;s15;;s9;s20;s21;s8;s11s22;s19s24;s22;s15;s16;s16;s17;s17;s23;s26;s26;s3s13;s12s25;s14;s23s37;d10;d18;d19;s4s23;s5s24;s25s26;s6;s18;s19;s7;s8;s9;s12;s13;s14;s20;s20;s21;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s45;s46;s47;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,.866,0;4,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.3128,-.8169,0;-1.375,-4.1136,0;-4.8727,2.4105,0;2.1218,-.2292,0;-2.375,-4.1136,0;-5.8124,2.0684,0;2.0173,.7654,0;.5219,-2.806,0;4.5,-2.5981,0;4,-3.4641,0;3,-3.4641,0;-2,0,0;2.5,-2.5981,0;1.5219,-2.806,0;2.3309,-4.2072,0;3.0354,-.6359,0;-2.875,-3.2476,0;-2.875,-4.9796,0;-6.5784,2.7112,0;-5.986,1.0836,0;-3.3406,-1.1249,0;3.7467,-5.2359,0;1.8309,-5.0733,0;-.875,-3.2476,0;1.4173,-1.8115,0;-4.1066,1.7677,0;-3.3406,1.1249,0;3,0,0;1.1037,1.1721,0;.0219,-1.94,0;-1.5,-.866,0;1.5,-2.5981,0;1.4173,-3.8005,0;1.875,1.5155,0;2.8263,1.3531,0;.0219,-3.672,0;-.25,1.299,0;-1.75,1.299,0;4.25,-1.299,0;.856,-.6136,0;-1.125,-4.5466,0;-4.7858,2.9029,0;4.883,-2.2767,0;4.883,-2.9195,0;4.4698,-3.6351,0;3.9132,-3.9565,0;3.25,-3.0311,0;3.2387,-.1791,0;3.4921,-.8393,0;2.832,-1.0927,0;-2.442,-2.9976,0;-3.308,-3.4976,0;-3.125,-2.8146,0;-3.308,-4.7296,0;-2.442,-5.2296,0;-3.125,-5.4127,0;-6.257,3.0942,0;-6.8998,2.3282,0;-6.9614,3.0326,0;-6.4784,1.1705,0;-5.4936,.9968,0;-6.0728,.5912,0;-3.662,-.7419,0;-3.0192,-1.5079,0;-3.7236,-1.4463,0;4.0405,-4.8314,0;3.4528,-5.6404,0;4.1512,-5.5298,0;1.3979,-4.8233,0;2.2639,-5.3233,0;1.5809,-5.5063,0;-1.308,-2.9976,0;-.442,-3.4976,0;1.9146,-1.7592,0;.9201,-1.8637,0;-3.7852,2.1507,0;-4.428,1.3846,0;-3.662,.7419,0;-3.0192,1.5079,0;1.625,1.9486,0;2.774,1.8504,0;.2719,-4.105,0;
Duplicates	ChEBI184051_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184051_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184051_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184051_s0.sdf