CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5842 (2524)

Formula C₂₀H₁₂O₅

MW 332.31

InChIKey DWPXLJQPGHLLCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.4192

PSA 94.83

MR 93.097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.32758

PM7_Total_Energy_ev -4093.82079

PM7_Electronic_Energy_ev -29320.63244

PM7_Dipole_Debye 1.83777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.968

PM7_COSMO_Area_square_ang 318.49

PM7_COSMO_Volue_cubic_ang 361.38

PM7_Electron_Affinity_ev 1.968

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 4.199841109757954

OPENEYE_Name 2-(4,5-dihydroxy-1-naphthyl)-5-hydroxy-naphthalene-1,4-dione

SMILES c1cc2c(c(c1)O)c(ccc2C3=CC(=O)c4c(cccc4O)C3=O)O

Canonical_SMILES O=C1c2cccc(c2C(=O)C=C1c1ccc(c2c1cccc2O)O)O

InChI 1/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H

InChI_3D 1S/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,17,11,9,12,18,14,16,15,20,10,13,19,23,25,24,22,21/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s9;s5d9;s4;d12;d6s10;s8d10;d7s13;;s11d17;s12s18;s13s17;d19;d20;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s23;s24;s25;/rC:;4.3389,-5.2579,0;.8679,-.4978,0;4.3446,-4.2524,0;3.4748,.0022,0;0,1.0057,0;3.468,-5.7609,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4708,-3.7548,0;2.5992,-4.2566,0;.8679,1.5135,0;2.6012,1.5124,0;2.6029,-5.2583,0;1.7321,-2.7508,0;2.6036,-2.2489,0;3.4767,-2.752,0;1.7337,-3.7556,0;4.344,-2.2541,0;.8679,-4.2558,0;.8679,2.5135,0;2.5985,2.5124,0;1.7371,-5.7587,0;-.4327,-.2506,0;4.7712,-5.5091,0;.8677,-.9978,0;4.7775,-4.0023,0;3.9078,-.2479,0;-.4337,1.2544,0;3.4674,-6.2609,0;3.9064,1.258,0;1.299,-2.5009,0;.4349,2.7635,0;2.1648,2.7612,0;1.304,-5.5089,0;

Duplicates ChEBI5842

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5842.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5842.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5842.sdf

Formula	C₂₀H₁₂O₅
MW	332.31
InChIKey	DWPXLJQPGHLLCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.4192
PSA	94.83
MR	93.097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.32758
PM7_Total_Energy_ev	-4093.82079
PM7_Electronic_Energy_ev	-29320.63244
PM7_Dipole_Debye	1.83777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.968
PM7_COSMO_Area_square_ang	318.49
PM7_COSMO_Volue_cubic_ang	361.38
PM7_Electron_Affinity_ev	1.968
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	4.199841109757954
OPENEYE_Name	2-(4,5-dihydroxy-1-naphthyl)-5-hydroxy-naphthalene-1,4-dione
SMILES	c1cc2c(c(c1)O)c(ccc2C3=CC(=O)c4c(cccc4O)C3=O)O
Canonical_SMILES	O=C1c2cccc(c2C(=O)C=C1c1ccc(c2c1cccc2O)O)O
InChI	1/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H
InChI_3D	1S/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,17,11,9,12,18,14,16,15,20,10,13,19,23,25,24,22,21/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s9;s5d9;s4;d12;d6s10;s8d10;d7s13;;s11d17;s12s18;s13s17;d19;d20;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s23;s24;s25;/rC:;4.3389,-5.2579,0;.8679,-.4978,0;4.3446,-4.2524,0;3.4748,.0022,0;0,1.0057,0;3.468,-5.7609,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4708,-3.7548,0;2.5992,-4.2566,0;.8679,1.5135,0;2.6012,1.5124,0;2.6029,-5.2583,0;1.7321,-2.7508,0;2.6036,-2.2489,0;3.4767,-2.752,0;1.7337,-3.7556,0;4.344,-2.2541,0;.8679,-4.2558,0;.8679,2.5135,0;2.5985,2.5124,0;1.7371,-5.7587,0;-.4327,-.2506,0;4.7712,-5.5091,0;.8677,-.9978,0;4.7775,-4.0023,0;3.9078,-.2479,0;-.4337,1.2544,0;3.4674,-6.2609,0;3.9064,1.258,0;1.299,-2.5009,0;.4349,2.7635,0;2.1648,2.7612,0;1.304,-5.5089,0;
Duplicates	ChEBI5842
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5842.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5842.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5842.sdf