CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185207_s0 (99863)

Formula C₂₆H₂₆O₆

MW 434.49

InChIKey KJTDZAHLWHEULN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.7272

PSA 78.13

MR 123.498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.50488

PM7_Total_Energy_ev -5315.45358

PM7_Electronic_Energy_ev -45985.47148

PM7_Dipole_Debye 3.73043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 431.6

PM7_COSMO_Volue_cubic_ang 509.22

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.471421511981511

OPENEYE_Name (3~{S})-3-hydroxy-7-(5-methoxy-2,2-dimethyl-chromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

SMILES c1cc2c(c(c1c3coc4cc5c(cc4c3=O)CC(C(O5)(C)C)O)OC)C=CC(O2)(C)C

Canonical_SMILES COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC([C@H](C1)O)(C)C)(C)C

InChI 1/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3

InChI_3D 1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3/t22-/m0/s1

AuxInfo 1/0/N:22,23,24,25,26,1,2,13,14,3,18,4,15,8,5,7,6,16,9,11,10,19,17,12,20,21,31,27,32,28,29,30/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s3;s2d7;d4s6;s4d8;d5s7;s7;d13;;s5d15;s6s16;s8;s18;s14;s19;s20;s20;s21;s21;;d17;s10s15;s9s20;s11s21;s19;s12s26;s1;s2;s3;s4;s13;s14;s15;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-2.3883,.3665,0;-3.263,.8629,0;2.6012,.5067,0;2.6038,-1.5045,0;-1.5181,.8706,0;1.7358,0,0;-2.3872,2.3734,0;3.4735,.0022,0;-3.2592,1.8699,0;1.7371,-1.0056,0;3.4738,-1.0059,0;-1.5224,1.8712,0;-2.3872,3.3749,0;-3.2574,3.8803,0;0,-1.0056,0;;.8679,.5078,0;4.3415,.5093,0;5.2154,.0028,0;-4.1294,3.3767,0;5.2158,-1.0053,0;-5.8532,3.0749,0;-4.4709,4.3165,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.0086,3.7476,0;.8679,1.5078,0;.8679,-1.5034,0;-4.1313,2.3676,0;4.3422,-1.5069,0;5.8156,1.6467,0;-.0077,2.7476,0;-2.3861,-.1335,0;-3.6956,.6121,0;2.5999,1.0067,0;2.6033,-2.0045,0;-1.9539,3.6243,0;-3.2567,4.3803,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;-5.7669,2.5824,0;-5.9394,3.5674,0;-6.3457,2.9887,0;-4.9408,4.1458,0;-4.0009,4.4873,0;-4.6416,4.7865,0;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;-.5086,3.7472,0;.4914,3.7481,0;-.0091,4.2476,0;6.308,1.733,0;

Duplicates ChEBI185207_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185207_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185207_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185207_s0.sdf

Formula	C₂₆H₂₆O₆
MW	434.49
InChIKey	KJTDZAHLWHEULN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.7272
PSA	78.13
MR	123.498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.50488
PM7_Total_Energy_ev	-5315.45358
PM7_Electronic_Energy_ev	-45985.47148
PM7_Dipole_Debye	3.73043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	431.6
PM7_COSMO_Volue_cubic_ang	509.22
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.471421511981511
OPENEYE_Name	(3~{S})-3-hydroxy-7-(5-methoxy-2,2-dimethyl-chromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILES	c1cc2c(c(c1c3coc4cc5c(cc4c3=O)CC(C(O5)(C)C)O)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC([C@H](C1)O)(C)C)(C)C
InChI	1/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3
InChI_3D	1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3/t22-/m0/s1
AuxInfo	1/0/N:22,23,24,25,26,1,2,13,14,3,18,4,15,8,5,7,6,16,9,11,10,19,17,12,20,21,31,27,32,28,29,30/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s3;s2d7;d4s6;s4d8;d5s7;s7;d13;;s5d15;s6s16;s8;s18;s14;s19;s20;s20;s21;s21;;d17;s10s15;s9s20;s11s21;s19;s12s26;s1;s2;s3;s4;s13;s14;s15;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-2.3883,.3665,0;-3.263,.8629,0;2.6012,.5067,0;2.6038,-1.5045,0;-1.5181,.8706,0;1.7358,0,0;-2.3872,2.3734,0;3.4735,.0022,0;-3.2592,1.8699,0;1.7371,-1.0056,0;3.4738,-1.0059,0;-1.5224,1.8712,0;-2.3872,3.3749,0;-3.2574,3.8803,0;0,-1.0056,0;;.8679,.5078,0;4.3415,.5093,0;5.2154,.0028,0;-4.1294,3.3767,0;5.2158,-1.0053,0;-5.8532,3.0749,0;-4.4709,4.3165,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.0086,3.7476,0;.8679,1.5078,0;.8679,-1.5034,0;-4.1313,2.3676,0;4.3422,-1.5069,0;5.8156,1.6467,0;-.0077,2.7476,0;-2.3861,-.1335,0;-3.6956,.6121,0;2.5999,1.0067,0;2.6033,-2.0045,0;-1.9539,3.6243,0;-3.2567,4.3803,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;-5.7669,2.5824,0;-5.9394,3.5674,0;-6.3457,2.9887,0;-4.9408,4.1458,0;-4.0009,4.4873,0;-4.6416,4.7865,0;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;-.5086,3.7472,0;.4914,3.7481,0;-.0091,4.2476,0;6.308,1.733,0;
Duplicates	ChEBI185207_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185207_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185207_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185207_s0.sdf