CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182037_s0 (97334)

Formula C₃₀H₃₂O₁₀

MW 552.58

InChIKey XQJFWXFZEDKVQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.81

logP 0.8383

PSA 152.26

MR 136.91

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.93188

PM7_Total_Energy_ev -7064.69623

PM7_Electronic_Energy_ev -74085.81547

PM7_Dipole_Debye 2.93017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 485

PM7_COSMO_Volue_cubic_ang 639.92

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.6905

PM7_Electronigativity_ev 5.6905

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 4.022083002111539

OPENEYE_Name (1~{S},2~{S},4~{R},6~{S},11~{S},12~{R},13~{S},16~{S},18~{R},22~{R})-6,18-bis[(1~{S})-1-hydroxy-3-methyl-but-2-enyl]-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-diene-3,7,15,19-tetrone

SMILES C1=C2C(=O)C3(C(O3)C(=O)C24C5C6=C(C(=O)C7C(C6=O)(O7)C(C=C(C)C)O)C(C4C(O1)C)C(O5)C)C(C=C(C)C)O

Canonical_SMILES CC(=C[C@@H]([C@]12O[C@H]1C(=O)[C@]13C(=CO[C@H]([C@@H]1[C@@H]1[C@H](O[C@H]3C3=C1C(=O)[C@@H]1[C@](C3=O)(O1)[C@H](C=C(C)C)O)C)C)C2=O)O)C

InChI 1/C30H32O10/c1-10(2)7-15(31)29-22(34)14-9-37-13(6)20-17-12(5)38-25(28(14,20)24(36)27(29)40-29)19-18(17)21(33)26-30(39-26,23(19)35)16(32)8-11(3)4/h7-9,12-13,15-17,20,25-27,31-32H,1-6H3

InChI_3D 1S/C30H32O10/c1-10(2)7-15(31)29-22(34)14-9-37-13(6)20-17-12(5)38-25(28(14,20)24(36)27(29)40-29)19-18(17)21(33)26-30(39-26,23(19)35)16(32)8-11(3)4/h7-9,12-13,15-17,20,25-27,31-32H,1-6H3/t12-,13+,15+,16+,17-,20-,25+,26-,27+,28+,29-,30+/m1/s1

AuxInfo 1/0/N:23,24,25,26,27,28,9,10,1,11,12,18,19,2,29,30,13,3,4,17,6,5,7,8,14,15,16,20,21,22,39,40,32,31,33,34,35,36,37,38/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;s4;;;;d9;d10;s3;s4;s6;s8;s13;s13;s17;s2s8s14s17;s5s16;s7s15;s11;s11;s12;s12;s18;s19;s9s21;s10s22;d5;d6;d7;d8;s1s19;s14s18;s15s22;s16s21;s29;s30;s1;s9;s10;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s39;s40;/rC:;-.5,-.866,0;1,-3.4641,0;0,-3.4641,0;-1.5,-.866,0;1.5,-4.3301,0;-.5,-4.3301,0;-.5,-2.5981,0;-4.3816,-.357,0;-2.3816,-6.5712,0;-4.3816,.643,0;-3.2476,-6.0712,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-5.1962,0;-1.5,-2.5981,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;0,-1.7321,0;-2,-1.7321,0;0,-5.1962,0;-3.5155,1.1429,0;-5.2476,1.143,0;-3.2476,-5.0712,0;-4.1136,-6.5712,0;3.4397,-2.2561,0;2.8406,.2589,0;-3.5155,-.8571,0;-1.5155,-6.0712,0;-2,0,0;2.5,-4.3301,0;-1.5,-4.3301,0;0,-3.4641,0;1,0,0;3,-3.4641,0;.5,-6.0622,0;-2.5,-2.5981,0;-4.0155,-1.7231,0;-1.0155,-6.9372,0;-.25,.433,0;-4.8146,-.607,0;-2.3816,-7.0712,0;1,-2.5981,0;0,-2.5981,0;1.433,-5.4462,0;-1.5,-3.0981,0;.75,-1.299,0;2.4132,-2.1057,0;1.883,-1.1874,0;-3.2655,.7099,0;-3.7655,1.576,0;-3.0825,1.3929,0;-4.9976,1.576,0;-5.4976,.7099,0;-5.6806,1.393,0;-3.7476,-5.0712,0;-2.7476,-5.0712,0;-3.2476,-4.5712,0;-4.3636,-6.1381,0;-3.8636,-7.0042,0;-4.5466,-6.8212,0;3.2687,-1.7862,0;3.6107,-2.7259,0;3.9095,-2.085,0;2.5192,.6419,0;3.162,-.1242,0;3.2236,.5802,0;-3.2655,-.424,0;-1.7655,-5.6381,0;-4.5155,-1.7231,0;-1.2655,-7.3702,0;

Duplicates ChEBI182037_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182037_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182037_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182037_s0.sdf

Formula	C₃₀H₃₂O₁₀
MW	552.58
InChIKey	XQJFWXFZEDKVQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.81
logP	0.8383
PSA	152.26
MR	136.91
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.93188
PM7_Total_Energy_ev	-7064.69623
PM7_Electronic_Energy_ev	-74085.81547
PM7_Dipole_Debye	2.93017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	485
PM7_COSMO_Volue_cubic_ang	639.92
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.6905
PM7_Electronigativity_ev	5.6905
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	4.022083002111539
OPENEYE_Name	(1~{S},2~{S},4~{R},6~{S},11~{S},12~{R},13~{S},16~{S},18~{R},22~{R})-6,18-bis[(1~{S})-1-hydroxy-3-methyl-but-2-enyl]-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-diene-3,7,15,19-tetrone
SMILES	C1=C2C(=O)C3(C(O3)C(=O)C24C5C6=C(C(=O)C7C(C6=O)(O7)C(C=C(C)C)O)C(C4C(O1)C)C(O5)C)C(C=C(C)C)O
Canonical_SMILES	CC(=C[C@@H]([C@]12O[C@H]1C(=O)[C@]13C(=CO[C@H]([C@@H]1[C@@H]1[C@H](O[C@H]3C3=C1C(=O)[C@@H]1[C@](C3=O)(O1)[C@H](C=C(C)C)O)C)C)C2=O)O)C
InChI	1/C30H32O10/c1-10(2)7-15(31)29-22(34)14-9-37-13(6)20-17-12(5)38-25(28(14,20)24(36)27(29)40-29)19-18(17)21(33)26-30(39-26,23(19)35)16(32)8-11(3)4/h7-9,12-13,15-17,20,25-27,31-32H,1-6H3
InChI_3D	1S/C30H32O10/c1-10(2)7-15(31)29-22(34)14-9-37-13(6)20-17-12(5)38-25(28(14,20)24(36)27(29)40-29)19-18(17)21(33)26-30(39-26,23(19)35)16(32)8-11(3)4/h7-9,12-13,15-17,20,25-27,31-32H,1-6H3/t12-,13+,15+,16+,17-,20-,25+,26-,27+,28+,29-,30+/m1/s1
AuxInfo	1/0/N:23,24,25,26,27,28,9,10,1,11,12,18,19,2,29,30,13,3,4,17,6,5,7,8,14,15,16,20,21,22,39,40,32,31,33,34,35,36,37,38/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;s4;;;;d9;d10;s3;s4;s6;s8;s13;s13;s17;s2s8s14s17;s5s16;s7s15;s11;s11;s12;s12;s18;s19;s9s21;s10s22;d5;d6;d7;d8;s1s19;s14s18;s15s22;s16s21;s29;s30;s1;s9;s10;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s39;s40;/rC:;-.5,-.866,0;1,-3.4641,0;0,-3.4641,0;-1.5,-.866,0;1.5,-4.3301,0;-.5,-4.3301,0;-.5,-2.5981,0;-4.3816,-.357,0;-2.3816,-6.5712,0;-4.3816,.643,0;-3.2476,-6.0712,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-5.1962,0;-1.5,-2.5981,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;0,-1.7321,0;-2,-1.7321,0;0,-5.1962,0;-3.5155,1.1429,0;-5.2476,1.143,0;-3.2476,-5.0712,0;-4.1136,-6.5712,0;3.4397,-2.2561,0;2.8406,.2589,0;-3.5155,-.8571,0;-1.5155,-6.0712,0;-2,0,0;2.5,-4.3301,0;-1.5,-4.3301,0;0,-3.4641,0;1,0,0;3,-3.4641,0;.5,-6.0622,0;-2.5,-2.5981,0;-4.0155,-1.7231,0;-1.0155,-6.9372,0;-.25,.433,0;-4.8146,-.607,0;-2.3816,-7.0712,0;1,-2.5981,0;0,-2.5981,0;1.433,-5.4462,0;-1.5,-3.0981,0;.75,-1.299,0;2.4132,-2.1057,0;1.883,-1.1874,0;-3.2655,.7099,0;-3.7655,1.576,0;-3.0825,1.3929,0;-4.9976,1.576,0;-5.4976,.7099,0;-5.6806,1.393,0;-3.7476,-5.0712,0;-2.7476,-5.0712,0;-3.2476,-4.5712,0;-4.3636,-6.1381,0;-3.8636,-7.0042,0;-4.5466,-6.8212,0;3.2687,-1.7862,0;3.6107,-2.7259,0;3.9095,-2.085,0;2.5192,.6419,0;3.162,-.1242,0;3.2236,.5802,0;-3.2655,-.424,0;-1.7655,-5.6381,0;-4.5155,-1.7231,0;-1.2655,-7.3702,0;
Duplicates	ChEBI182037_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182037_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182037_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182037_s0.sdf