CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31458 (9443)

Formula C₁₉H₁₄O₅

MW 322.32

InChIKey QZJGAJSUXRIADY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.1058

PSA 97.99

MR 89.8915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.64848

PM7_Total_Energy_ev -3999.89362

PM7_Electronic_Energy_ev -28607.53567

PM7_Dipole_Debye 4.99085

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 309.68

PM7_COSMO_Volue_cubic_ang 346.6

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.1826430813497253

OPENEYE_Name 2,4,6,9-tetrahydroxy-7-methyl-12~{H}-tetracen-5-one

SMILES c1c2cc(cc(c2c(c3c1Cc4cc(cc(c4C3=O)O)O)O)C)O

Canonical_SMILES Oc1cc2Cc3cc4cc(O)cc(c4c(c3C(=O)c2c(c1)O)O)C

InChI 1/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3

InChI_3D 1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3

AuxInfo 1/0/N:19,4,1,18,2,3,5,12,10,6,11,13,14,15,7,9,8,16,17,21,22,23,24,20/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;;;d1s2;s6;;;s1d8;d3s9;d4s7;d2s4;s3d5;s5d9;d7s8;s8s9;s10s11;s12;d17;s13;s14;s15;s16;s1;s2;s3;s4;s5;s18;s18;s19;s19;s19;s21;s22;s23;s24;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3422,-.5012,0;4.3415,1.5149,0;.8676,-1.4978,0;4.3423,-1.5012,0;-.8675,1.5031,0;7.827,1.4947,0;6.0702,-1.5057,0;2.6029,-1.4989,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;-.4327,-.2506,0;7.3845,-.2613,0;4.019,1.897,0;4.6627,1.8981,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;

Duplicates ChEBI31458

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31458.sdf

Formula	C₁₉H₁₄O₅
MW	322.32
InChIKey	QZJGAJSUXRIADY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.1058
PSA	97.99
MR	89.8915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.64848
PM7_Total_Energy_ev	-3999.89362
PM7_Electronic_Energy_ev	-28607.53567
PM7_Dipole_Debye	4.99085
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	309.68
PM7_COSMO_Volue_cubic_ang	346.6
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.1826430813497253
OPENEYE_Name	2,4,6,9-tetrahydroxy-7-methyl-12~{H}-tetracen-5-one
SMILES	c1c2cc(cc(c2c(c3c1Cc4cc(cc(c4C3=O)O)O)O)C)O
Canonical_SMILES	Oc1cc2Cc3cc4cc(O)cc(c4c(c3C(=O)c2c(c1)O)O)C
InChI	1/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3
InChI_3D	1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3
AuxInfo	1/0/N:19,4,1,18,2,3,5,12,10,6,11,13,14,15,7,9,8,16,17,21,22,23,24,20/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;;;d1s2;s6;;;s1d8;d3s9;d4s7;d2s4;s3d5;s5d9;d7s8;s8s9;s10s11;s12;d17;s13;s14;s15;s16;s1;s2;s3;s4;s5;s18;s18;s19;s19;s19;s21;s22;s23;s24;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3422,-.5012,0;4.3415,1.5149,0;.8676,-1.4978,0;4.3423,-1.5012,0;-.8675,1.5031,0;7.827,1.4947,0;6.0702,-1.5057,0;2.6029,-1.4989,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;-.4327,-.2506,0;7.3845,-.2613,0;4.019,1.897,0;4.6627,1.8981,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;
Duplicates	ChEBI31458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31458.sdf