CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186695 (101194)

Formula C₂₁H₁₆O₆

MW 364.35

InChIKey YURHIASRSSMERJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.5908

PSA 82.04

MR 102.398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.26326

PM7_Total_Energy_ev -4565.42001

PM7_Electronic_Energy_ev -35091.41451

PM7_Dipole_Debye 5.26419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 350.96

PM7_COSMO_Volue_cubic_ang 401.57

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 3.2338411264612117

OPENEYE_Name 6-hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,13,15(20),18-octaen-11-one

SMILES c1cc(cc2c1c3c(o2)c4c(cc5c(c4OC)C=CC(O5)(C)C)oc3=O)O

Canonical_SMILES COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C

InChI 1/C21H16O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-9,22H,1-3H3

InChI_3D 1S/C21H16O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-9,22H,1-3H3

AuxInfo 1/0/N:19,20,21,2,1,15,16,3,4,12,5,8,9,11,10,7,6,13,14,17,18,26,22,27,23,24,25/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s5;;s3d5;d4s6;s4d8;s2d3;d6s8;s6d7;s8;d15;s7;s16;s18;s18;;d17;s9s14;s10s17;s11s18;s12;s13s21;s1;s2;s3;s4;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:6.9636,3.0468,0;6.962,4.052,0;5.2207,4.0461,0;2.6229,-.4976,0;6.0956,2.5436,0;3.4916,1.0248,0;5.2363,1.0363,0;1.747,1.0164,0;5.2245,3.0461,0;3.496,.0101,0;1.748,.005,0;6.0852,4.552,0;2.616,1.5228,0;4.3617,1.536,0;.8722,1.5167,0;.0015,1.0118,0;5.2513,.0208,0;;-.5995,-1.6441,0;-.9846,.1747,0;1.7382,3.7682,0;6.1223,-.4704,0;4.3495,2.5413,0;4.3756,-.4912,0;.8744,-.505,0;6.0796,5.552,0;2.6068,3.2728,0;7.397,2.7975,0;7.3941,4.3035,0;4.7865,4.294,0;2.6242,-.9976,0;.8707,2.0167,0;-.4316,1.2617,0;-.1298,-1.8154,0;-.7708,-2.1139,0;-1.0692,-1.4728,0;-1.072,-.3176,0;-.8973,.667,0;-1.4769,.262,0;1.4904,3.3339,0;1.3038,4.0159,0;1.9859,4.2025,0;5.6452,5.7996,0;

Duplicates ChEBI186695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186695.sdf

Formula	C₂₁H₁₆O₆
MW	364.35
InChIKey	YURHIASRSSMERJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.5908
PSA	82.04
MR	102.398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.26326
PM7_Total_Energy_ev	-4565.42001
PM7_Electronic_Energy_ev	-35091.41451
PM7_Dipole_Debye	5.26419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	350.96
PM7_COSMO_Volue_cubic_ang	401.57
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	3.2338411264612117
OPENEYE_Name	6-hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,13,15(20),18-octaen-11-one
SMILES	c1cc(cc2c1c3c(o2)c4c(cc5c(c4OC)C=CC(O5)(C)C)oc3=O)O
Canonical_SMILES	COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C
InChI	1/C21H16O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-9,22H,1-3H3
InChI_3D	1S/C21H16O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-9,22H,1-3H3
AuxInfo	1/0/N:19,20,21,2,1,15,16,3,4,12,5,8,9,11,10,7,6,13,14,17,18,26,22,27,23,24,25/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s5;;s3d5;d4s6;s4d8;s2d3;d6s8;s6d7;s8;d15;s7;s16;s18;s18;;d17;s9s14;s10s17;s11s18;s12;s13s21;s1;s2;s3;s4;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:6.9636,3.0468,0;6.962,4.052,0;5.2207,4.0461,0;2.6229,-.4976,0;6.0956,2.5436,0;3.4916,1.0248,0;5.2363,1.0363,0;1.747,1.0164,0;5.2245,3.0461,0;3.496,.0101,0;1.748,.005,0;6.0852,4.552,0;2.616,1.5228,0;4.3617,1.536,0;.8722,1.5167,0;.0015,1.0118,0;5.2513,.0208,0;;-.5995,-1.6441,0;-.9846,.1747,0;1.7382,3.7682,0;6.1223,-.4704,0;4.3495,2.5413,0;4.3756,-.4912,0;.8744,-.505,0;6.0796,5.552,0;2.6068,3.2728,0;7.397,2.7975,0;7.3941,4.3035,0;4.7865,4.294,0;2.6242,-.9976,0;.8707,2.0167,0;-.4316,1.2617,0;-.1298,-1.8154,0;-.7708,-2.1139,0;-1.0692,-1.4728,0;-1.072,-.3176,0;-.8973,.667,0;-1.4769,.262,0;1.4904,3.3339,0;1.3038,4.0159,0;1.9859,4.2025,0;5.6452,5.7996,0;
Duplicates	ChEBI186695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186695.sdf