CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191917_s0 (105635)

Formula C₂₃H₂₄O₈

MW 428.44

InChIKey NCYYYSSAGZJHHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.6304

PSA 106.84

MR 109.101

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.55376

PM7_Total_Energy_ev -5509.21999

PM7_Electronic_Energy_ev -46794.95654

PM7_Dipole_Debye 3.6961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 411.62

PM7_COSMO_Volue_cubic_ang 477.24

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.399588277340958

OPENEYE_Name (1~{R},6~{S},12~{R},13~{R})-6-[1-(hydroxymethyl)vinyl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),9,14,16,18-hexaene-12,13-diol

SMILES c1cc2c(c3c1C(C4(c5cc(c(cc5OCC4O3)OC)OC)O)O)CC(O2)C(=C)CO

Canonical_SMILES OCC(=C)[C@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@]3([C@@H](c1cc2)O)O)cc(c(c4)OC)OC

InChI 1/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,22,24-26H,1,6,9-10H2,2-3H3

InChI_3D 1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,22,24-26H,1,6,9-10H2,2-3H3/t16-,20+,22+,23-/m0/s1

AuxInfo 1/0/N:13,21,22,1,2,15,3,4,23,16,14,5,7,6,8,18,9,11,12,19,10,17,20,29,27,28,30,31,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d7;d4s6;d5s7;s3;s4d11;;d13;s7;;s5;s14s15;s16;s6s17s19;;;s14;s9s16;s8s18;s10s19;s17;s20;s23;s11s21;s12s22;s1;s2;s3;s4;s13;s13;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;/rC:5.2418,.9866,0;6.115,1.4934,0;1.7412,-.0032,0;.0038,1.0052,0;4.3599,1.4938,0;1.7427,.9968,0;5.2386,3.0109,0;6.1148,2.5014,0;.8743,1.5037,0;4.3666,2.5046,0;.8742,-.5046,0;;8.4944,4.891,0;7.9944,4.025,0;5.2351,4.025,0;1.7492,3.0202,0;3.4877,.9939,0;6.9944,4.025,0;2.622,2.511,0;2.6162,1.4983,0;1.7408,-2.0042,0;-.8688,-1.4984,0;8.4944,3.159,0;.8701,2.5181,0;6.9944,3.0093,0;3.4958,3.0134,0;4.1286,.2263,0;1.7522,2.0018,0;8.9944,2.2929,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;2.1741,-.2534,0;-.4283,1.2568,0;8.9944,4.891,0;8.2444,5.324,0;4.7351,4.0239,0;5.2345,4.525,0;1.4296,3.4047,0;2.0723,3.4017,0;3.1656,.6114,0;6.9944,4.525,0;3.0541,2.2594,0;1.9907,-1.5711,0;1.491,-2.4374,0;2.174,-2.2541,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;8.0614,2.909,0;8.9274,3.409,0;3.9564,-.2431,0;1.3182,1.7536,0;8.7444,1.8599,0;

Duplicates ChEBI191917_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191917_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191917_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191917_s0.sdf

Formula	C₂₃H₂₄O₈
MW	428.44
InChIKey	NCYYYSSAGZJHHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.6304
PSA	106.84
MR	109.101
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.55376
PM7_Total_Energy_ev	-5509.21999
PM7_Electronic_Energy_ev	-46794.95654
PM7_Dipole_Debye	3.6961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	411.62
PM7_COSMO_Volue_cubic_ang	477.24
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.399588277340958
OPENEYE_Name	(1~{R},6~{S},12~{R},13~{R})-6-[1-(hydroxymethyl)vinyl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),9,14,16,18-hexaene-12,13-diol
SMILES	c1cc2c(c3c1C(C4(c5cc(c(cc5OCC4O3)OC)OC)O)O)CC(O2)C(=C)CO
Canonical_SMILES	OCC(=C)[C@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@]3([C@@H](c1cc2)O)O)cc(c(c4)OC)OC
InChI	1/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,22,24-26H,1,6,9-10H2,2-3H3
InChI_3D	1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,22,24-26H,1,6,9-10H2,2-3H3/t16-,20+,22+,23-/m0/s1
AuxInfo	1/0/N:13,21,22,1,2,15,3,4,23,16,14,5,7,6,8,18,9,11,12,19,10,17,20,29,27,28,30,31,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d7;d4s6;d5s7;s3;s4d11;;d13;s7;;s5;s14s15;s16;s6s17s19;;;s14;s9s16;s8s18;s10s19;s17;s20;s23;s11s21;s12s22;s1;s2;s3;s4;s13;s13;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;/rC:5.2418,.9866,0;6.115,1.4934,0;1.7412,-.0032,0;.0038,1.0052,0;4.3599,1.4938,0;1.7427,.9968,0;5.2386,3.0109,0;6.1148,2.5014,0;.8743,1.5037,0;4.3666,2.5046,0;.8742,-.5046,0;;8.4944,4.891,0;7.9944,4.025,0;5.2351,4.025,0;1.7492,3.0202,0;3.4877,.9939,0;6.9944,4.025,0;2.622,2.511,0;2.6162,1.4983,0;1.7408,-2.0042,0;-.8688,-1.4984,0;8.4944,3.159,0;.8701,2.5181,0;6.9944,3.0093,0;3.4958,3.0134,0;4.1286,.2263,0;1.7522,2.0018,0;8.9944,2.2929,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;2.1741,-.2534,0;-.4283,1.2568,0;8.9944,4.891,0;8.2444,5.324,0;4.7351,4.0239,0;5.2345,4.525,0;1.4296,3.4047,0;2.0723,3.4017,0;3.1656,.6114,0;6.9944,4.525,0;3.0541,2.2594,0;1.9907,-1.5711,0;1.491,-2.4374,0;2.174,-2.2541,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;8.0614,2.909,0;8.9274,3.409,0;3.9564,-.2431,0;1.3182,1.7536,0;8.7444,1.8599,0;
Duplicates	ChEBI191917_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191917_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191917_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191917_s0.sdf