CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32201 (10121)

Formula C₁₉H₁₂O₆

MW 336.3

InChIKey RZKZJERAFMFNMF-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 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.746

PSA 115.06

MR 90.313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.31964

PM7_Total_Energy_ev -4267.64647

PM7_Electronic_Energy_ev -30419.52149

PM7_Dipole_Debye 2.57743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 312.18

PM7_COSMO_Volue_cubic_ang 350.17

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -5.4585

PM7_Electronigativity_ev 5.4585

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 4.2113388339222615

OPENEYE_Name 1,3,8,11-tetrahydroxy-10-methyl-tetracene-5,12-dione

SMILES c1c2cc(cc(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)O)O)C)O

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(cc2C)O

InChI 1/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3

InChI_3D 1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3

AuxInfo 1/0/N:19,4,2,1,3,5,12,6,13,14,8,9,15,7,11,10,17,16,18,22,23,24,20,25,21/rA:37nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;s6;s1;d3;d8;s9;d4s7;d2s4;s3d5;s5d11;d7s10;s8s9;s10s11;s12;d17;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s19;s19;s19;s22;s23;s24;s25;/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;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;.8676,-1.4978,0;4.3398,2.5149,0;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;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 ChEBI32201

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32201.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32201.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32201.sdf

Formula	C₁₉H₁₂O₆
MW	336.3
InChIKey	RZKZJERAFMFNMF-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	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.746
PSA	115.06
MR	90.313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.31964
PM7_Total_Energy_ev	-4267.64647
PM7_Electronic_Energy_ev	-30419.52149
PM7_Dipole_Debye	2.57743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	312.18
PM7_COSMO_Volue_cubic_ang	350.17
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-5.4585
PM7_Electronigativity_ev	5.4585
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	4.2113388339222615
OPENEYE_Name	1,3,8,11-tetrahydroxy-10-methyl-tetracene-5,12-dione
SMILES	c1c2cc(cc(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)O)O)C)O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(cc2C)O
InChI	1/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3
InChI_3D	1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3
AuxInfo	1/0/N:19,4,2,1,3,5,12,6,13,14,8,9,15,7,11,10,17,16,18,22,23,24,20,25,21/rA:37nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;s6;s1;d3;d8;s9;d4s7;d2s4;s3d5;s5d11;d7s10;s8s9;s10s11;s12;d17;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s19;s19;s19;s22;s23;s24;s25;/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;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;.8676,-1.4978,0;4.3398,2.5149,0;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;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	ChEBI32201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32201.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32201.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32201.sdf