CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181679_s0 (97137)

Formula C₁₉H₂₈O₇

MW 368.43

InChIKey YEMMVDQCVABATJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -0.7993

PSA 127.45

MR 91.091

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.02712

PM7_Total_Energy_ev -4778.26796

PM7_Electronic_Energy_ev -43324.75219

PM7_Dipole_Debye 4.426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.096

PM7_LUMO_Energy_ev 0.614

PM7_COSMO_Area_square_ang 317.62

PM7_COSMO_Volue_cubic_ang 426

PM7_Electron_Affinity_ev -0.614

PM7_Ionization_Energy_ev 10.096

PM7_Energy_Gap_ev 10.71

PM7_Global_Hardness_ev 5.355

PM7_Global_Softness_ev 0.18674136321195145

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.33875

PM7_Electrophilicity_ev 2.0987003734827265

OPENEYE_Name (1~{S},2~{R},3~{R},4~{S},7~{S},8~{S},9~{S},12~{R},13~{S},14~{R},15~{S},16~{S})-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylene-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-11-one

SMILES C1(=C)CC(C(C2(C1C(C3C4(C2C(C(C(C4C(=O)O3)C)O)O)C)O)C)O)O

Canonical_SMILES O[C@@H]1[C@@H](C)[C@H]2C(=O)O[C@H]3[C@]2([C@@H]([C@@H]1O)[C@]1(C)[C@@H](O)[C@@H](O)CC(=C)[C@@H]1[C@@H]3O)C

InChI 1/C19H28O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h7-16,20-24H,1,5H2,2-4H3

InChI_3D 1S/C19H28O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h7-16,20-24H,1,5H2,2-4H3/t7-,8-,9+,10-,11+,12-,13+,14-,15-,16+,18+,19+/m0/s1

AuxInfo 1/0/N:3,17,18,19,4,1,8,10,5,6,13,11,12,7,14,9,2,15,16,22,25,23,24,26,20,21/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s1;s2;;s6;;s4;s5s9;s7;s8s12;s10;s5s7s14;s6s7s9;s8;s15;s16;d2;s2s9;s10;s11;s12;s13;s14;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:.8866,-.5084,0;5.3118,1.0353,0;.8863,-1.5084,0;;1.7746,0,0;4.4381,1.5218,0;2.6635,1.5469,0;4.4538,2.5485,0;3.5546,-.0001,0;0,1.0273,0;2.66,-.5097,0;2.6713,2.5714,0;3.5704,3.0733,0;.8866,1.5462,0;1.7733,1.0273,0;3.5469,1.022,0;5.436,2.3607,0;.9061,.5293,0;3.5594,2.0219,0;6.172,1.5452,0;5.3194,.0131,0;-1.7228,.72,0;3.7802,-1.8541,0;1.6848,2.4075,0;2.4641,4.4293,0;-.2409,2.8845,0;.4532,-1.7583,0;1.3192,-1.7585,0;-.1701,-.4702,0;-.4925,.0863,0;2.2073,.2505,0;4.4389,1.0218,0;2.6616,1.0469,0;4.6311,3.016,0;3.6844,-.483,0;-.1729,1.4965,0;2.3382,-.8924,0;2.506,3.0433,0;3.8968,3.4521,0;1.2087,1.9286,0;5.5299,2.8519,0;5.9271,2.2669,0;5.3421,1.8696,0;.6571,.9629,0;1.1551,.0957,0;.4725,.2803,0;3.0594,2.0282,0;4.0594,2.0157,0;3.5657,2.5219,0;-2.045,1.1024,0;3.6076,-2.3234,0;1.3672,2.7937,0;2.6416,4.8967,0;-.0709,3.3547,0;

Duplicates ChEBI181679_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181679_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181679_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181679_s0.sdf

Formula	C₁₉H₂₈O₇
MW	368.43
InChIKey	YEMMVDQCVABATJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-0.7993
PSA	127.45
MR	91.091
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.02712
PM7_Total_Energy_ev	-4778.26796
PM7_Electronic_Energy_ev	-43324.75219
PM7_Dipole_Debye	4.426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.096
PM7_LUMO_Energy_ev	0.614
PM7_COSMO_Area_square_ang	317.62
PM7_COSMO_Volue_cubic_ang	426
PM7_Electron_Affinity_ev	-0.614
PM7_Ionization_Energy_ev	10.096
PM7_Energy_Gap_ev	10.71
PM7_Global_Hardness_ev	5.355
PM7_Global_Softness_ev	0.18674136321195145
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.33875
PM7_Electrophilicity_ev	2.0987003734827265
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{S},7~{S},8~{S},9~{S},12~{R},13~{S},14~{R},15~{S},16~{S})-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylene-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-11-one
SMILES	C1(=C)CC(C(C2(C1C(C3C4(C2C(C(C(C4C(=O)O3)C)O)O)C)O)C)O)O
Canonical_SMILES	O[C@@H]1[C@@H](C)[C@H]2C(=O)O[C@H]3[C@]2([C@@H]([C@@H]1O)[C@]1(C)[C@@H](O)[C@@H](O)CC(=C)[C@@H]1[C@@H]3O)C
InChI	1/C19H28O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h7-16,20-24H,1,5H2,2-4H3
InChI_3D	1S/C19H28O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h7-16,20-24H,1,5H2,2-4H3/t7-,8-,9+,10-,11+,12-,13+,14-,15-,16+,18+,19+/m0/s1
AuxInfo	1/0/N:3,17,18,19,4,1,8,10,5,6,13,11,12,7,14,9,2,15,16,22,25,23,24,26,20,21/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s1;s2;;s6;;s4;s5s9;s7;s8s12;s10;s5s7s14;s6s7s9;s8;s15;s16;d2;s2s9;s10;s11;s12;s13;s14;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:.8866,-.5084,0;5.3118,1.0353,0;.8863,-1.5084,0;;1.7746,0,0;4.4381,1.5218,0;2.6635,1.5469,0;4.4538,2.5485,0;3.5546,-.0001,0;0,1.0273,0;2.66,-.5097,0;2.6713,2.5714,0;3.5704,3.0733,0;.8866,1.5462,0;1.7733,1.0273,0;3.5469,1.022,0;5.436,2.3607,0;.9061,.5293,0;3.5594,2.0219,0;6.172,1.5452,0;5.3194,.0131,0;-1.7228,.72,0;3.7802,-1.8541,0;1.6848,2.4075,0;2.4641,4.4293,0;-.2409,2.8845,0;.4532,-1.7583,0;1.3192,-1.7585,0;-.1701,-.4702,0;-.4925,.0863,0;2.2073,.2505,0;4.4389,1.0218,0;2.6616,1.0469,0;4.6311,3.016,0;3.6844,-.483,0;-.1729,1.4965,0;2.3382,-.8924,0;2.506,3.0433,0;3.8968,3.4521,0;1.2087,1.9286,0;5.5299,2.8519,0;5.9271,2.2669,0;5.3421,1.8696,0;.6571,.9629,0;1.1551,.0957,0;.4725,.2803,0;3.0594,2.0282,0;4.0594,2.0157,0;3.5657,2.5219,0;-2.045,1.1024,0;3.6076,-2.3234,0;1.3672,2.7937,0;2.6416,4.8967,0;-.0709,3.3547,0;
Duplicates	ChEBI181679_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181679_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181679_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181679_s0.sdf