CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9183 (4142)

Formula C₂₀H₁₆O₅

MW 336.34

InChIKey GSAVLDZAGYKJSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.5016

PSA 72.81

MR 95.588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.12603

PM7_Total_Energy_ev -4148.34558

PM7_Electronic_Energy_ev -30837.86336

PM7_Dipole_Debye 7.68701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 331.3

PM7_COSMO_Volue_cubic_ang 373.61

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 3.2242621175196318

OPENEYE_Name 7-hydroxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),5(10),6,8,14(19),20-heptaen-3-one

SMILES c1cc2c(c3c1c4c(o3)c5ccc(cc5oc4=O)O)CCC(O2)(C)C

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc1c2CCC(O1)(C)C

InChI 1/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3

InChI_3D 1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3

AuxInfo 1/0/N:19,20,4,2,1,3,16,17,5,13,7,9,6,11,12,8,10,14,15,18,25,21,23,22,24/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s6;;d6s9;s3d9;s5d7;s4d5;s7d8;s8;s9;s16;s17;s18;s18;d15;s10s14;s12s15;s11s18;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s25;/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;2.6167,-2.5233,0;5.2419,-1.0025,0;4.3697,-1.5076,0;6.114,-1.5031,0;.8668,-1.5074,0;;2.6198,-1.5099,0;1.7439,-3.0272,0;5.236,-.0026,0;6.0994,.5052,0;6.9772,.007,0;7.5656,1.6551,0;8.7021,-.2884,0;1.7451,-4.0272,0;3.4881,-.9947,0;.8686,-2.5246,0;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;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 ChEBI9183

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9183.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9183.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9183.sdf

Formula	C₂₀H₁₆O₅
MW	336.34
InChIKey	GSAVLDZAGYKJSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.5016
PSA	72.81
MR	95.588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.12603
PM7_Total_Energy_ev	-4148.34558
PM7_Electronic_Energy_ev	-30837.86336
PM7_Dipole_Debye	7.68701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	331.3
PM7_COSMO_Volue_cubic_ang	373.61
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	3.2242621175196318
OPENEYE_Name	7-hydroxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),5(10),6,8,14(19),20-heptaen-3-one
SMILES	c1cc2c(c3c1c4c(o3)c5ccc(cc5oc4=O)O)CCC(O2)(C)C
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc1c2CCC(O1)(C)C
InChI	1/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3
InChI_3D	1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3
AuxInfo	1/0/N:19,20,4,2,1,3,16,17,5,13,7,9,6,11,12,8,10,14,15,18,25,21,23,22,24/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s6;;d6s9;s3d9;s5d7;s4d5;s7d8;s8;s9;s16;s17;s18;s18;d15;s10s14;s12s15;s11s18;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s25;/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;2.6167,-2.5233,0;5.2419,-1.0025,0;4.3697,-1.5076,0;6.114,-1.5031,0;.8668,-1.5074,0;;2.6198,-1.5099,0;1.7439,-3.0272,0;5.236,-.0026,0;6.0994,.5052,0;6.9772,.007,0;7.5656,1.6551,0;8.7021,-.2884,0;1.7451,-4.0272,0;3.4881,-.9947,0;.8686,-2.5246,0;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;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	ChEBI9183
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9183.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9183.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9183.sdf