CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6937 (3150)

Formula C₂₂H₁₈O₆

MW 378.38

InChIKey TXNSUHKZCOMFPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.7194

PSA 63.22

MR 100.064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.10262

PM7_Total_Energy_ev -4715.3113

PM7_Electronic_Energy_ev -38010.10983

PM7_Dipole_Debye 3.24796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 358.51

PM7_COSMO_Volue_cubic_ang 413.11

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 2.549144589899491

OPENEYE_Name (1~{S},14~{S})-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,23}.0^{17,21}]pentacosa-3(12),4(9),5,10,15,17(21),22-heptaen-13-one

SMILES c1cc2c(c3c1C(=O)C4c5cc6c(cc5OCC4O3)OCO6)C=CC(O2)(C)C

Canonical_SMILES O=C1c2ccc3c(c2O[C@H]2[C@@H]1c1cc4OCOc4cc1OC2)C=CC(O3)(C)C

InChI 1/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3

InChI_3D 1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1

AuxInfo 1/0/N:21,22,1,2,13,14,3,4,16,17,6,5,7,8,10,9,11,19,18,15,12,20,23,24,25,26,27,28/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;s3;d4s7;s4d9;d5s6;s6;d13;s5;;;s7s15;s16s18;s14;s20;s20;d15;s10s16;s9s17;s11s17;s12s19;s8s20;s1;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;-.5,-.866,0;2.5,2.5981,0;4.5,2.5981,0;1,0,0;1,-1.7321,0;3,1.7321,0;0,-1.7321,0;3,3.4641,0;4,1.7321,0;4,3.4641,0;1.5,-.866,0;1.5,-2.5981,0;1,-3.4641,0;1.5,.866,0;4,0,0;3.5,5.0029,0;2.5,.866,0;3,0,0;0,-3.4641,0;.3039,-5.1875,0;-.9397,-3.8061,0;1,1.7321,0;4.5,.866,0;2.691,4.4152,0;4.309,4.4152,0;2.5,-.866,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2,2.5981,0;5,2.5981,0;2,-2.5981,0;1.25,-3.8971,0;4.4698,-.171,0;3.9132,-.4924,0;3.1654,5.3745,0;3.8346,5.3745,0;2.25,.433,0;3.25,.433,0;-.1885,-5.2743,0;.7963,-5.1007,0;.3907,-5.6799,0;-.7687,-4.276,0;-1.1107,-3.3363,0;-1.4095,-3.9771,0;

Duplicates ChEBI6937

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6937.sdf

Formula	C₂₂H₁₈O₆
MW	378.38
InChIKey	TXNSUHKZCOMFPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.7194
PSA	63.22
MR	100.064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.10262
PM7_Total_Energy_ev	-4715.3113
PM7_Electronic_Energy_ev	-38010.10983
PM7_Dipole_Debye	3.24796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	358.51
PM7_COSMO_Volue_cubic_ang	413.11
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	2.549144589899491
OPENEYE_Name	(1~{S},14~{S})-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,23}.0^{17,21}]pentacosa-3(12),4(9),5,10,15,17(21),22-heptaen-13-one
SMILES	c1cc2c(c3c1C(=O)C4c5cc6c(cc5OCC4O3)OCO6)C=CC(O2)(C)C
Canonical_SMILES	O=C1c2ccc3c(c2O[C@H]2[C@@H]1c1cc4OCOc4cc1OC2)C=CC(O3)(C)C
InChI	1/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3
InChI_3D	1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1
AuxInfo	1/0/N:21,22,1,2,13,14,3,4,16,17,6,5,7,8,10,9,11,19,18,15,12,20,23,24,25,26,27,28/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;s3;d4s7;s4d9;d5s6;s6;d13;s5;;;s7s15;s16s18;s14;s20;s20;d15;s10s16;s9s17;s11s17;s12s19;s8s20;s1;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;-.5,-.866,0;2.5,2.5981,0;4.5,2.5981,0;1,0,0;1,-1.7321,0;3,1.7321,0;0,-1.7321,0;3,3.4641,0;4,1.7321,0;4,3.4641,0;1.5,-.866,0;1.5,-2.5981,0;1,-3.4641,0;1.5,.866,0;4,0,0;3.5,5.0029,0;2.5,.866,0;3,0,0;0,-3.4641,0;.3039,-5.1875,0;-.9397,-3.8061,0;1,1.7321,0;4.5,.866,0;2.691,4.4152,0;4.309,4.4152,0;2.5,-.866,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2,2.5981,0;5,2.5981,0;2,-2.5981,0;1.25,-3.8971,0;4.4698,-.171,0;3.9132,-.4924,0;3.1654,5.3745,0;3.8346,5.3745,0;2.25,.433,0;3.25,.433,0;-.1885,-5.2743,0;.7963,-5.1007,0;.3907,-5.6799,0;-.7687,-4.276,0;-1.1107,-3.3363,0;-1.4095,-3.9771,0;
Duplicates	ChEBI6937
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6937.sdf