CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI108 (8)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey YAHJJEDSBUXVRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.1055

PSA 47.92

MR 90.477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.73467

PM7_Total_Energy_ev -3907.70004

PM7_Electronic_Energy_ev -30808.42761

PM7_Dipole_Debye 0.9682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 326.45

PM7_COSMO_Volue_cubic_ang 376.89

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.1122777649236464

OPENEYE_Name (2~{R},11~{R})-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),5(10),6,8,14(19),20-hexaen-7-ol

SMILES c1cc2c(c3c1C4COc5cc(ccc5C4O3)O)CCC(O2)(C)C

Canonical_SMILES Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2CCC(O1)(C)C

InChI 1/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3

InChI_3D 1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1

AuxInfo 1/0/N:19,20,4,2,1,3,13,14,5,15,12,6,7,8,16,9,10,11,17,18,24,21,22,23/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;s5d7;d6s8;s4d5;s8;s13;;s6s15;s7s16;s14;s18;s18;s10s15;s11s17;s9s18;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;/rC:5.2429,-3.0271,0;1.7471,-.0027,0;6.1208,-2.5214,0;.8768,.5051,0;-.0001,-1.004,0;4.3678,-2.5209,0;1.7427,-1.0083,0;5.2419,-1.0025,0;6.114,-1.5031,0;.8668,-1.5074,0;4.3697,-1.5076,0;;5.236,-.0026,0;6.0994,.5052,0;1.7439,-3.0272,0;2.6167,-2.5233,0;2.6198,-1.5099,0;6.9772,.007,0;7.5656,1.6551,0;8.7021,-.2884,0;.8686,-2.5246,0;3.4881,-.9947,0;6.9809,-.9981,0;-.8658,.5005,0;5.2424,-3.5271,0;2.1812,.2454,0;6.5545,-2.7702,0;.8782,1.0051,0;-.4334,-1.2534,0;4.7442,-.0927,0;5.0615,.466,0;5.775,.8857,0;6.4179,.8907,0;2.0656,-3.41,0;1.4231,-3.4107,0;3.1167,-2.5226,0;2.6158,-1.0099,0;7.0947,1.8232,0;8.0365,1.487,0;7.7337,2.126,0;8.7865,.2044,0;8.6177,-.7812,0;9.1949,-.3728,0;-1.2989,.2507,0;

Duplicates ChEBI108

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI108.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	YAHJJEDSBUXVRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.1055
PSA	47.92
MR	90.477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.73467
PM7_Total_Energy_ev	-3907.70004
PM7_Electronic_Energy_ev	-30808.42761
PM7_Dipole_Debye	0.9682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	326.45
PM7_COSMO_Volue_cubic_ang	376.89
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.1122777649236464
OPENEYE_Name	(2~{R},11~{R})-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),5(10),6,8,14(19),20-hexaen-7-ol
SMILES	c1cc2c(c3c1C4COc5cc(ccc5C4O3)O)CCC(O2)(C)C
Canonical_SMILES	Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2CCC(O1)(C)C
InChI	1/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3
InChI_3D	1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1
AuxInfo	1/0/N:19,20,4,2,1,3,13,14,5,15,12,6,7,8,16,9,10,11,17,18,24,21,22,23/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;s5d7;d6s8;s4d5;s8;s13;;s6s15;s7s16;s14;s18;s18;s10s15;s11s17;s9s18;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;/rC:5.2429,-3.0271,0;1.7471,-.0027,0;6.1208,-2.5214,0;.8768,.5051,0;-.0001,-1.004,0;4.3678,-2.5209,0;1.7427,-1.0083,0;5.2419,-1.0025,0;6.114,-1.5031,0;.8668,-1.5074,0;4.3697,-1.5076,0;;5.236,-.0026,0;6.0994,.5052,0;1.7439,-3.0272,0;2.6167,-2.5233,0;2.6198,-1.5099,0;6.9772,.007,0;7.5656,1.6551,0;8.7021,-.2884,0;.8686,-2.5246,0;3.4881,-.9947,0;6.9809,-.9981,0;-.8658,.5005,0;5.2424,-3.5271,0;2.1812,.2454,0;6.5545,-2.7702,0;.8782,1.0051,0;-.4334,-1.2534,0;4.7442,-.0927,0;5.0615,.466,0;5.775,.8857,0;6.4179,.8907,0;2.0656,-3.41,0;1.4231,-3.4107,0;3.1167,-2.5226,0;2.6158,-1.0099,0;7.0947,1.8232,0;8.0365,1.487,0;7.7337,2.126,0;8.7865,.2044,0;8.6177,-.7812,0;9.1949,-.3728,0;-1.2989,.2507,0;
Duplicates	ChEBI108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI108.sdf