CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2522 (640)

Formula C₂₀H₂₄O₇

MW 376.41

InChIKey WBBVXGHSWZIJST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.0863

PSA 113.29

MR 92.3094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.09792

PM7_Total_Energy_ev -4846.77835

PM7_Electronic_Energy_ev -43455.47383

PM7_Dipole_Debye 4.38522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 322.85

PM7_COSMO_Volue_cubic_ang 420.85

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 3.0376795006294586

OPENEYE_Name (1~{S},4~{R},5~{R},7~{S},11~{R},13~{S},17~{S},18~{S},19~{R})-4,5,17-trihydroxy-14,18-dimethyl-6-methylene-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-9,16-dione

SMILES C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(=C)C5CC(=O)O3)O)O)C

Canonical_SMILES O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C

InChI 1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3

InChI_3D 1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1

AuxInfo 1/0/N:19,6,20,1,8,7,9,2,4,10,12,3,15,5,13,11,14,17,16,18,21,22,26,25,27,24,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2s8;s3;s4s7;s4;;s8;s9s12s14s15;s10s11s14;s13s14;s2;s17;d3;d5;s5s15;s9s18;s11;s13;s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:;-.5,-.866,0;1,0,0;2.118,-.696,0;4.4344,-1.9743,0;2.6588,.9684,0;3.7653,-1.2312,0;-.5,-2.5981,0;.0219,-3.2562,0;0,-1.7321,0;1.5,-.866,0;2.7872,-1.4391,0;1.1399,-.9039,0;1.5,-2.5981,0;0,-3.4641,0;1,-3.4641,0;1,-1.7321,0;.8309,-1.8549,0;-1.5,-.866,0;2,-1.7321,0;1.5,.866,0;5.4126,-1.7664,0;4.1254,-2.9254,0;-.0827,-2.2617,0;2.8406,.2589,0;1.0788,.8451,0;-.4696,-.684,0;-.25,.433,0;2.3242,1.34,0;3.1479,1.0723,0;3.578,-.7676,0;4.1893,-.9662,0;-.883,-2.9195,0;-.883,-2.2767,0;-.0304,-3.7535,0;-.4781,-3.2562,0;-.5,-1.7321,0;1.883,-1.1874,0;3.1217,-1.8107,0;.6448,-.8343,0;1.0027,-2.6503,0;.25,-3.0311,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2,-1.2321,0;2,-2.2321,0;2.5,-1.7321,0;3.3104,.0878,0;.6373,1.0798,0;-.3657,-.1949,0;

Duplicates ChEBI2522

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2522.sdf

Formula	C₂₀H₂₄O₇
MW	376.41
InChIKey	WBBVXGHSWZIJST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.0863
PSA	113.29
MR	92.3094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.09792
PM7_Total_Energy_ev	-4846.77835
PM7_Electronic_Energy_ev	-43455.47383
PM7_Dipole_Debye	4.38522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	322.85
PM7_COSMO_Volue_cubic_ang	420.85
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	3.0376795006294586
OPENEYE_Name	(1~{S},4~{R},5~{R},7~{S},11~{R},13~{S},17~{S},18~{S},19~{R})-4,5,17-trihydroxy-14,18-dimethyl-6-methylene-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-9,16-dione
SMILES	C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(=C)C5CC(=O)O3)O)O)C
Canonical_SMILES	O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C
InChI	1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3
InChI_3D	1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
AuxInfo	1/0/N:19,6,20,1,8,7,9,2,4,10,12,3,15,5,13,11,14,17,16,18,21,22,26,25,27,24,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2s8;s3;s4s7;s4;;s8;s9s12s14s15;s10s11s14;s13s14;s2;s17;d3;d5;s5s15;s9s18;s11;s13;s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:;-.5,-.866,0;1,0,0;2.118,-.696,0;4.4344,-1.9743,0;2.6588,.9684,0;3.7653,-1.2312,0;-.5,-2.5981,0;.0219,-3.2562,0;0,-1.7321,0;1.5,-.866,0;2.7872,-1.4391,0;1.1399,-.9039,0;1.5,-2.5981,0;0,-3.4641,0;1,-3.4641,0;1,-1.7321,0;.8309,-1.8549,0;-1.5,-.866,0;2,-1.7321,0;1.5,.866,0;5.4126,-1.7664,0;4.1254,-2.9254,0;-.0827,-2.2617,0;2.8406,.2589,0;1.0788,.8451,0;-.4696,-.684,0;-.25,.433,0;2.3242,1.34,0;3.1479,1.0723,0;3.578,-.7676,0;4.1893,-.9662,0;-.883,-2.9195,0;-.883,-2.2767,0;-.0304,-3.7535,0;-.4781,-3.2562,0;-.5,-1.7321,0;1.883,-1.1874,0;3.1217,-1.8107,0;.6448,-.8343,0;1.0027,-2.6503,0;.25,-3.0311,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2,-1.2321,0;2,-2.2321,0;2.5,-1.7321,0;3.3104,.0878,0;.6373,1.0798,0;-.3657,-.1949,0;
Duplicates	ChEBI2522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2522.sdf