CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180252 (96141)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey LQTXWAQTXRQFQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.4891

PSA 36.92

MR 95.264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.6908

PM7_Total_Energy_ev -4029.49174

PM7_Electronic_Energy_ev -31813.31085

PM7_Dipole_Debye 1.16119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 344.59

PM7_COSMO_Volue_cubic_ang 390.96

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.271795529508776

OPENEYE_Name (2~{R},10~{R})-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene

SMILES c1cc2c(c3c1C4C(c5ccc(cc5O4)OC)CO3)C=CC(O2)(C)C

Canonical_SMILES COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc1c2C=CC(O1)(C)C

InChI 1/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3

InChI_3D 1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3/t16-,20-/m0/s1

AuxInfo 1/0/N:19,20,21,4,2,1,3,13,14,5,15,12,7,6,8,16,9,10,11,17,18,25,22,23,24/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2;s1;s3d6;s5d7;s6d8;s4d5;s6;d13;;s7s15;s8s16;s14;s18;s18;;s11s15;s10s17;s9s18;s12s21;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-3.4771,-.0188,0;-6.9724,-3.0463,0;-2.613,.4894,0;-7.8485,-2.5432,0;-6.9711,-1.0198,0;-1.733,-1.0148,0;-6.0989,-2.5418,0;-3.4713,-1.0197,0;-1.7345,-.0092,0;-6.0957,-1.5275,0;-2.5985,-1.5207,0;-7.8503,-1.525,0;-.863,-1.514,0;.0063,-1.0093,0;-3.4702,-3.0462,0;-4.3463,-2.5396,0;-4.3443,-1.5252,0;;.5875,1.6485,0;1.7253,-.2927,0;-9.5823,-1.5248,0;-2.5917,-2.5399,0;-5.2267,-1.0118,0;-.8708,.4947,0;-8.7163,-1.0249,0;-3.9118,.2282,0;-6.9718,-3.5463,0;-2.6169,.9894,0;-8.281,-2.7941,0;-6.9701,-.5198,0;-.8617,-2.014,0;.4404,-1.2574,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-4.8463,-2.5402,0;-4.3438,-1.0252,0;.1165,1.8163,0;1.0584,1.4806,0;.7553,2.1194,0;1.809,.2003,0;1.6417,-.7857,0;2.2183,-.3763,0;-9.3324,-1.9578,0;-9.8323,-1.0917,0;-10.0154,-1.7747,0;

Duplicates ChEBI180252

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180252.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	LQTXWAQTXRQFQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.4891
PSA	36.92
MR	95.264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.6908
PM7_Total_Energy_ev	-4029.49174
PM7_Electronic_Energy_ev	-31813.31085
PM7_Dipole_Debye	1.16119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	344.59
PM7_COSMO_Volue_cubic_ang	390.96
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.271795529508776
OPENEYE_Name	(2~{R},10~{R})-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene
SMILES	c1cc2c(c3c1C4C(c5ccc(cc5O4)OC)CO3)C=CC(O2)(C)C
Canonical_SMILES	COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc1c2C=CC(O1)(C)C
InChI	1/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3
InChI_3D	1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3/t16-,20-/m0/s1
AuxInfo	1/0/N:19,20,21,4,2,1,3,13,14,5,15,12,7,6,8,16,9,10,11,17,18,25,22,23,24/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2;s1;s3d6;s5d7;s6d8;s4d5;s6;d13;;s7s15;s8s16;s14;s18;s18;;s11s15;s10s17;s9s18;s12s21;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-3.4771,-.0188,0;-6.9724,-3.0463,0;-2.613,.4894,0;-7.8485,-2.5432,0;-6.9711,-1.0198,0;-1.733,-1.0148,0;-6.0989,-2.5418,0;-3.4713,-1.0197,0;-1.7345,-.0092,0;-6.0957,-1.5275,0;-2.5985,-1.5207,0;-7.8503,-1.525,0;-.863,-1.514,0;.0063,-1.0093,0;-3.4702,-3.0462,0;-4.3463,-2.5396,0;-4.3443,-1.5252,0;;.5875,1.6485,0;1.7253,-.2927,0;-9.5823,-1.5248,0;-2.5917,-2.5399,0;-5.2267,-1.0118,0;-.8708,.4947,0;-8.7163,-1.0249,0;-3.9118,.2282,0;-6.9718,-3.5463,0;-2.6169,.9894,0;-8.281,-2.7941,0;-6.9701,-.5198,0;-.8617,-2.014,0;.4404,-1.2574,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-4.8463,-2.5402,0;-4.3438,-1.0252,0;.1165,1.8163,0;1.0584,1.4806,0;.7553,2.1194,0;1.809,.2003,0;1.6417,-.7857,0;2.2183,-.3763,0;-9.3324,-1.9578,0;-9.8323,-1.0917,0;-10.0154,-1.7747,0;
Duplicates	ChEBI180252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180252.sdf