CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185840 (100428)

Formula C₂₇H₂₆O₇

MW 462.5

InChIKey AOFNFHUUIWLAAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.5958

PSA 87.36

MR 130.339

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.45303

PM7_Total_Energy_ev -5732.63915

PM7_Electronic_Energy_ev -51149.18001

PM7_Dipole_Debye 4.98562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 448.06

PM7_COSMO_Volue_cubic_ang 537.43

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.6032856962663975

OPENEYE_Name 5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

SMILES c1c(c(cc2c1OCO2)OC)c3coc4c5c(c(c(c4c3=O)O)CC=C(C)C)OC(C=C5)(C)C

Canonical_SMILES COc1cc2OCOc2cc1c1coc2c(c1=O)c(O)c(c1c2C=CC(O1)(C)C)CC=C(C)C

InChI 1/C27H26O7/c1-14(2)6-7-15-23(28)22-24(29)18(17-10-20-21(33-13-32-20)11-19(17)30-5)12-31-26(22)16-8-9-27(3,4)34-25(15)16/h6,8-12,28H,7,13H2,1-5H3

InChI_3D 1S/C27H26O7/c1-14(2)6-7-15-23(28)22-24(29)18(17-10-20-21(33-13-32-20)11-19(17)30-5)12-31-26(22)16-8-9-27(3,4)34-25(15)16/h6,8-12,28H,7,13H2,1-5H3

AuxInfo 1/0/N:22,23,24,25,26,18,27,13,14,1,2,15,20,19,6,4,3,16,11,7,8,5,12,17,10,9,21,33,28,34,29,30,31,32/E:(1,2)(3,4)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s1;s2d7;d4s5;s4d6;d2s3;d5s6;s4;d13;;s3d15;s5s16;;d18;;s14;s19;s19;s21;s21;;s6s18;d17;s9s15;s7s20;s8s20;s10s21;s12;s11s26;s1;s2;s13;s14;s15;s18;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;/rC:-1.5063,-.8619,0;-2.4949,.89,0;-1,.007,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;-2.5119,-.8462,0;-3.0068,.0309,0;2.0078,-.0133,0;3.5288,.8513,0;-1.4943,.8829,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;4.7741,2.7408,0;5.6422,3.2371,0;-4.1091,-1.1692,0;5.0414,-.0275,0;6.5061,2.7335,0;5.6464,4.2371,0;5.81,.6122,0;6.3782,-1.1569,0;-1.4796,2.6149,0;3.9102,3.2444,0;.0159,1.7355,0;1.5058,-.8814,0;-3.1932,-1.5877,0;-3.994,-.1686,0;4.5383,.8534,0;1.5231,2.6011,0;-.9869,1.7447,0;-1.2606,-1.2974,0;-2.7404,1.3256,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;4.772,2.2408,0;-4.2683,-1.6432,0;-4.5971,-1.0604,0;6.2543,2.3015,0;6.7579,3.1655,0;6.9381,2.4817,0;6.1464,4.235,0;5.1464,4.2392,0;5.6485,4.7371,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.0445,2.8612,0;-1.9147,2.3686,0;-1.7259,3.05,0;3.4782,3.4963,0;4.162,3.6764,0;1.0231,2.6027,0;

Duplicates ChEBI185840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185840.sdf

Formula	C₂₇H₂₆O₇
MW	462.5
InChIKey	AOFNFHUUIWLAAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.5958
PSA	87.36
MR	130.339
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.45303
PM7_Total_Energy_ev	-5732.63915
PM7_Electronic_Energy_ev	-51149.18001
PM7_Dipole_Debye	4.98562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	448.06
PM7_COSMO_Volue_cubic_ang	537.43
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.6032856962663975
OPENEYE_Name	5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES	c1c(c(cc2c1OCO2)OC)c3coc4c5c(c(c(c4c3=O)O)CC=C(C)C)OC(C=C5)(C)C
Canonical_SMILES	COc1cc2OCOc2cc1c1coc2c(c1=O)c(O)c(c1c2C=CC(O1)(C)C)CC=C(C)C
InChI	1/C27H26O7/c1-14(2)6-7-15-23(28)22-24(29)18(17-10-20-21(33-13-32-20)11-19(17)30-5)12-31-26(22)16-8-9-27(3,4)34-25(15)16/h6,8-12,28H,7,13H2,1-5H3
InChI_3D	1S/C27H26O7/c1-14(2)6-7-15-23(28)22-24(29)18(17-10-20-21(33-13-32-20)11-19(17)30-5)12-31-26(22)16-8-9-27(3,4)34-25(15)16/h6,8-12,28H,7,13H2,1-5H3
AuxInfo	1/0/N:22,23,24,25,26,18,27,13,14,1,2,15,20,19,6,4,3,16,11,7,8,5,12,17,10,9,21,33,28,34,29,30,31,32/E:(1,2)(3,4)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s1;s2d7;d4s5;s4d6;d2s3;d5s6;s4;d13;;s3d15;s5s16;;d18;;s14;s19;s19;s21;s21;;s6s18;d17;s9s15;s7s20;s8s20;s10s21;s12;s11s26;s1;s2;s13;s14;s15;s18;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;/rC:-1.5063,-.8619,0;-2.4949,.89,0;-1,.007,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;-2.5119,-.8462,0;-3.0068,.0309,0;2.0078,-.0133,0;3.5288,.8513,0;-1.4943,.8829,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;;.5098,.866,0;4.7741,2.7408,0;5.6422,3.2371,0;-4.1091,-1.1692,0;5.0414,-.0275,0;6.5061,2.7335,0;5.6464,4.2371,0;5.81,.6122,0;6.3782,-1.1569,0;-1.4796,2.6149,0;3.9102,3.2444,0;.0159,1.7355,0;1.5058,-.8814,0;-3.1932,-1.5877,0;-3.994,-.1686,0;4.5383,.8534,0;1.5231,2.6011,0;-.9869,1.7447,0;-1.2606,-1.2974,0;-2.7404,1.3256,0;3.2694,-1.3293,0;4.781,-1.3369,0;.2453,-1.3051,0;4.772,2.2408,0;-4.2683,-1.6432,0;-4.5971,-1.0604,0;6.2543,2.3015,0;6.7579,3.1655,0;6.9381,2.4817,0;6.1464,4.235,0;5.1464,4.2392,0;5.6485,4.7371,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.0445,2.8612,0;-1.9147,2.3686,0;-1.7259,3.05,0;3.4782,3.4963,0;4.162,3.6764,0;1.0231,2.6027,0;
Duplicates	ChEBI185840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185840.sdf