CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2306 (538)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey NVMMHCGADVNCFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.4999

PSA 59.67

MR 97.314

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.374

PM7_Total_Energy_ev -3934.77649

PM7_Electronic_Energy_ev -31419.28286

PM7_Dipole_Debye 4.66317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 343.87

PM7_COSMO_Volue_cubic_ang 403.63

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.586367703810902

OPENEYE_Name 5-hydroxy-2,2,8-trimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

SMILES c12c(c(c3c(c1O)c(=O)cc(o3)C)CC=C(C)C)OC(C=C2)(C)C

Canonical_SMILES CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(C)cc2=O)O)C

InChI 1/C20H22O4/c1-11(2)6-7-14-18-13(8-9-20(4,5)24-18)17(22)16-15(21)10-12(3)23-19(14)16/h6,8-10,22H,7H2,1-5H3

InChI_3D 1S/C20H22O4/c1-11(2)6-7-14-18-13(8-9-20(4,5)24-18)17(22)16-15(21)10-12(3)23-19(14)16/h6,8-10,22H,7H2,1-5H3

AuxInfo 1/0/N:16,17,15,18,19,12,20,7,9,8,13,11,1,3,10,2,6,4,5,14,21,24,22,23/E:(1,2)(4,5)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;;d7;s2s8;d8;;d12;s9;s11;s13;s13;s14;s14;s3s12;d10;s5s11;s4s14;s6;s7;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;.8679,.5078,0;0,-1.0056,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;-.8653,-1.5068,0;1.7344,-5.0037,0;.8698,-3.5029,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5985,1.5067,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;3.0347,-3.7549,0;-.6147,-1.9395,0;-1.1159,-1.0742,0;-1.298,-1.7574,0;2.2344,-5.0042,0;1.2344,-5.0032,0;1.734,-5.5037,0;.6194,-3.9356,0;1.1203,-3.0701,0;.4371,-3.2524,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;2.1648,1.7555,0;

Duplicates ChEBI2306

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2306.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	NVMMHCGADVNCFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.4999
PSA	59.67
MR	97.314
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.374
PM7_Total_Energy_ev	-3934.77649
PM7_Electronic_Energy_ev	-31419.28286
PM7_Dipole_Debye	4.66317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	343.87
PM7_COSMO_Volue_cubic_ang	403.63
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.586367703810902
OPENEYE_Name	5-hydroxy-2,2,8-trimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
SMILES	c12c(c(c3c(c1O)c(=O)cc(o3)C)CC=C(C)C)OC(C=C2)(C)C
Canonical_SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(C)cc2=O)O)C
InChI	1/C20H22O4/c1-11(2)6-7-14-18-13(8-9-20(4,5)24-18)17(22)16-15(21)10-12(3)23-19(14)16/h6,8-10,22H,7H2,1-5H3
InChI_3D	1S/C20H22O4/c1-11(2)6-7-14-18-13(8-9-20(4,5)24-18)17(22)16-15(21)10-12(3)23-19(14)16/h6,8-10,22H,7H2,1-5H3
AuxInfo	1/0/N:16,17,15,18,19,12,20,7,9,8,13,11,1,3,10,2,6,4,5,14,21,24,22,23/E:(1,2)(4,5)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;;d7;s2s8;d8;;d12;s9;s11;s13;s13;s14;s14;s3s12;d10;s5s11;s4s14;s6;s7;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;.8679,.5078,0;0,-1.0056,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;-.8653,-1.5068,0;1.7344,-5.0037,0;.8698,-3.5029,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5985,1.5067,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;3.0347,-3.7549,0;-.6147,-1.9395,0;-1.1159,-1.0742,0;-1.298,-1.7574,0;2.2344,-5.0042,0;1.2344,-5.0032,0;1.734,-5.5037,0;.6194,-3.9356,0;1.1203,-3.0701,0;.4371,-3.2524,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;2.1648,1.7555,0;
Duplicates	ChEBI2306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2306.sdf