CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183897 (98644)

Formula C₂₃H₂₂O₇

MW 410.42

InChIKey ZJMLELXRQUXRIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.6757

PSA 83.45

MR 107.316

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.52549

PM7_Total_Energy_ev -5186.83694

PM7_Electronic_Energy_ev -43486.28422

PM7_Dipole_Debye 5.0877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 402.07

PM7_COSMO_Volue_cubic_ang 462.43

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.503231306692817

OPENEYE_Name (1~{S},6~{R},13~{S})-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-hexaen-12-one

SMILES c1cc2c(c3c1C(=O)C4c5cc(c(cc5OCC4O3)OC)OC)CC(O2)C(=C)CO

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

InChI 1/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3

InChI_3D 1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1

AuxInfo 1/0/N:14,21,22,1,2,3,16,4,23,17,15,5,6,7,8,19,9,11,12,20,18,13,10,28,24,29,30,25,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d7;d4s6;d5s7;s3;s4d11;s5;;d14;s7;;s6s13;s15s16;s17s18;;;s15;d13;s9s17;s8s19;s10s20;s23;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/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;;3.4877,.9939,0;8.4944,4.891,0;7.9944,4.025,0;5.2351,4.025,0;1.7492,3.0202,0;2.6162,1.4983,0;6.9944,4.025,0;2.622,2.511,0;1.7408,-2.0042,0;-.8688,-1.4984,0;8.4944,3.159,0;3.4856,-.0061,0;.8701,2.5181,0;6.9944,3.0093,0;3.4958,3.0134,0;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;2.6153,.9983,0;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;8.7444,1.8599,0;

Duplicates ChEBI183897

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183897.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183897.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183897.sdf

Formula	C₂₃H₂₂O₇
MW	410.42
InChIKey	ZJMLELXRQUXRIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.6757
PSA	83.45
MR	107.316
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.52549
PM7_Total_Energy_ev	-5186.83694
PM7_Electronic_Energy_ev	-43486.28422
PM7_Dipole_Debye	5.0877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	402.07
PM7_COSMO_Volue_cubic_ang	462.43
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.503231306692817
OPENEYE_Name	(1~{S},6~{R},13~{S})-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-hexaen-12-one
SMILES	c1cc2c(c3c1C(=O)C4c5cc(c(cc5OCC4O3)OC)OC)CC(O2)C(=C)CO
Canonical_SMILES	OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OC
InChI	1/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3
InChI_3D	1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1
AuxInfo	1/0/N:14,21,22,1,2,3,16,4,23,17,15,5,6,7,8,19,9,11,12,20,18,13,10,28,24,29,30,25,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d7;d4s6;d5s7;s3;s4d11;s5;;d14;s7;;s6s13;s15s16;s17s18;;;s15;d13;s9s17;s8s19;s10s20;s23;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/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;;3.4877,.9939,0;8.4944,4.891,0;7.9944,4.025,0;5.2351,4.025,0;1.7492,3.0202,0;2.6162,1.4983,0;6.9944,4.025,0;2.622,2.511,0;1.7408,-2.0042,0;-.8688,-1.4984,0;8.4944,3.159,0;3.4856,-.0061,0;.8701,2.5181,0;6.9944,3.0093,0;3.4958,3.0134,0;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;2.6153,.9983,0;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;8.7444,1.8599,0;
Duplicates	ChEBI183897
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183897.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183897.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183897.sdf