CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50943_s0 (14576)

Formula C₂₁H₁₈O₇

MW 382.37

InChIKey ZLULUXWJVBHEMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.774

PSA 110.13

MR 99.8165

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.24844

PM7_Total_Energy_ev -4888.40224

PM7_Electronic_Energy_ev -38211.33418

PM7_Dipole_Debye 8.08727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 371.83

PM7_COSMO_Volue_cubic_ang 430.53

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.3818221525402254

OPENEYE_Name [(7~{S})-7-methyl-6,8-dioxo-3-[(~{E})-prop-1-enyl]isochromen-7-yl] 2,4-dihydroxy-6-methyl-benzoate

SMILES c1c(c(c(cc1O)O)C(=O)OC2(C(=O)C=C3C=C(OC=C3C2=O)C=CC)C)C

Canonical_SMILES C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)c1c(C)cc(cc1O)O

InChI 1/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3

InChI_3D 1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m0/s1

AuxInfo 1/0/N:20,19,21,16,15,1,8,7,2,9,4,10,5,12,11,6,13,3,14,17,18,26,27,22,23,24,25,28/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;;d7s8;d9s10;d8;s7;s11;s12;w15;s3;s13s14;s4;s16;s18;d13;d14;d17;s9s12;s5;s6;s17s18;s1;s2;s7;s8;s9;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s27;/rC:-1.6368,5.4649,0;-3.2666,4.8696,0;-1.9364,3.7558,0;-1.291,4.5265,0;-2.6213,5.6403,0;-2.9274,3.9235,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;;.868,1.5138,0;4.3408,-.5059,0;5.2081,-.0082,0;-1.5906,2.8175,0;0,1.0057,0;-.3058,4.3553,0;6.0728,-.5105,0;-1.7228,.6984,0;-.8653,-.5013,0;.8676,2.5138,0;-2.2303,2.0489,0;3.4774,1.0034,0;-2.9629,6.5802,0;-3.5694,3.1567,0;-.6051,2.6478,0;-1.3158,5.8482,0;-3.7589,4.9574,0;.8677,-.9978,0;2.6012,-1.0032,0;2.6051,2.0109,0;4.3394,-1.0059,0;5.2095,.4918,0;-.2202,4.8479,0;-.3914,3.8627,0;.1868,4.2697,0;6.324,-.0782,0;5.8217,-.9429,0;6.5052,-.7617,0;-1.635,.2061,0;-1.8106,1.1906,0;-2.215,.6106,0;-3.4553,6.6672,0;-3.3979,2.6871,0;

Duplicates ChEBI50943_s0;ChEBI50944;ChEBI50945

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50943_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50943_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50943_s0.sdf

Formula	C₂₁H₁₈O₇
MW	382.37
InChIKey	ZLULUXWJVBHEMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.774
PSA	110.13
MR	99.8165
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.24844
PM7_Total_Energy_ev	-4888.40224
PM7_Electronic_Energy_ev	-38211.33418
PM7_Dipole_Debye	8.08727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	371.83
PM7_COSMO_Volue_cubic_ang	430.53
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.3818221525402254
OPENEYE_Name	[(7~{S})-7-methyl-6,8-dioxo-3-[(~{E})-prop-1-enyl]isochromen-7-yl] 2,4-dihydroxy-6-methyl-benzoate
SMILES	c1c(c(c(cc1O)O)C(=O)OC2(C(=O)C=C3C=C(OC=C3C2=O)C=CC)C)C
Canonical_SMILES	C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)c1c(C)cc(cc1O)O
InChI	1/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3
InChI_3D	1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m0/s1
AuxInfo	1/0/N:20,19,21,16,15,1,8,7,2,9,4,10,5,12,11,6,13,3,14,17,18,26,27,22,23,24,25,28/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;;d7s8;d9s10;d8;s7;s11;s12;w15;s3;s13s14;s4;s16;s18;d13;d14;d17;s9s12;s5;s6;s17s18;s1;s2;s7;s8;s9;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s27;/rC:-1.6368,5.4649,0;-3.2666,4.8696,0;-1.9364,3.7558,0;-1.291,4.5265,0;-2.6213,5.6403,0;-2.9274,3.9235,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;;.868,1.5138,0;4.3408,-.5059,0;5.2081,-.0082,0;-1.5906,2.8175,0;0,1.0057,0;-.3058,4.3553,0;6.0728,-.5105,0;-1.7228,.6984,0;-.8653,-.5013,0;.8676,2.5138,0;-2.2303,2.0489,0;3.4774,1.0034,0;-2.9629,6.5802,0;-3.5694,3.1567,0;-.6051,2.6478,0;-1.3158,5.8482,0;-3.7589,4.9574,0;.8677,-.9978,0;2.6012,-1.0032,0;2.6051,2.0109,0;4.3394,-1.0059,0;5.2095,.4918,0;-.2202,4.8479,0;-.3914,3.8627,0;.1868,4.2697,0;6.324,-.0782,0;5.8217,-.9429,0;6.5052,-.7617,0;-1.635,.2061,0;-1.8106,1.1906,0;-2.215,.6106,0;-3.4553,6.6672,0;-3.3979,2.6871,0;
Duplicates	ChEBI50943_s0;ChEBI50944;ChEBI50945
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50943_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50943_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50943_s0.sdf