CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32208_s0 (10128)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey WBICYHCOBLVBMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 1.0934

PSA 135.29

MR 90.2636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.17398

PM7_Total_Energy_ev -4617.38317

PM7_Electronic_Energy_ev -34994.95605

PM7_Dipole_Debye 4.63032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 323.25

PM7_COSMO_Volue_cubic_ang 374.42

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -5.923

PM7_Electronigativity_ev 5.923

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 4.570339890568004

OPENEYE_Name (8~{S},10~{R})-1,3,8,10,11-pentahydroxy-10-methyl-8,9-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1c2c(c(c3c1CC(CC3(C)O)O)O)C(=O)c4c(cc(cc4O)O)C2=O

Canonical_SMILES O[C@H]1Cc2cc3C(=O)c4cc(O)cc(c4C(=O)c3c(c2[C@](C1)(C)O)O)O

InChI 1/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3

InChI_3D 1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3/t9-,19+/m0/s1

AuxInfo 1/0/N:19,15,1,2,3,16,8,10,17,4,5,11,7,6,9,13,14,12,18,22,25,23,20,21,24,26/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;s1;d8;s2d3;s3d7;d6s9;s4s5;s6s7;s8;;s15s16;s9s16;s18;d13;d14;s10;s11;s12;s17;s18;s1;s2;s3;s15;s15;s16;s16;s17;s19;s19;s19;s22;s23;s24;s25;s26;/rC:4.3415,1.5149,0;.8679,1.5134,0;;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0002,0;1.7371,0,0;5.2154,1.0084,0;5.2104,0,0;0,1.0056,0;.8679,-.4978,0;4.3422,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0865,1.5111,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;7.1923,-1.8539,0;2.5985,2.5123,0;2.6029,-1.4989,0;-.8675,1.5031,0;.8676,-1.4978,0;4.3423,-1.5012,0;7.5668,2.6405,0;5.4293,-1.268,0;4.3406,2.0149,0;.8679,2.0134,0;-.4327,-.2506,0;5.766,1.8949,0;6.4097,1.8926,0;7.446,.0754,0;7.1209,-.4796,0;7.4499,.9102,0;7.5775,-1.5351,0;6.8071,-2.1727,0;7.511,-2.2391,0;-1.2998,1.2518,0;1.3005,-1.7479,0;3.9094,-1.7513,0;8.0598,2.7242,0;5.5975,-1.7388,0;

Duplicates ChEBI32208_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32208_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32208_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32208_s0.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	WBICYHCOBLVBMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	1.0934
PSA	135.29
MR	90.2636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.17398
PM7_Total_Energy_ev	-4617.38317
PM7_Electronic_Energy_ev	-34994.95605
PM7_Dipole_Debye	4.63032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	323.25
PM7_COSMO_Volue_cubic_ang	374.42
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-5.923
PM7_Electronigativity_ev	5.923
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	4.570339890568004
OPENEYE_Name	(8~{S},10~{R})-1,3,8,10,11-pentahydroxy-10-methyl-8,9-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1c2c(c(c3c1CC(CC3(C)O)O)O)C(=O)c4c(cc(cc4O)O)C2=O
Canonical_SMILES	O[C@H]1Cc2cc3C(=O)c4cc(O)cc(c4C(=O)c3c(c2[C@](C1)(C)O)O)O
InChI	1/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3
InChI_3D	1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3/t9-,19+/m0/s1
AuxInfo	1/0/N:19,15,1,2,3,16,8,10,17,4,5,11,7,6,9,13,14,12,18,22,25,23,20,21,24,26/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;s1;d8;s2d3;s3d7;d6s9;s4s5;s6s7;s8;;s15s16;s9s16;s18;d13;d14;s10;s11;s12;s17;s18;s1;s2;s3;s15;s15;s16;s16;s17;s19;s19;s19;s22;s23;s24;s25;s26;/rC:4.3415,1.5149,0;.8679,1.5134,0;;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0002,0;1.7371,0,0;5.2154,1.0084,0;5.2104,0,0;0,1.0056,0;.8679,-.4978,0;4.3422,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0865,1.5111,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;7.1923,-1.8539,0;2.5985,2.5123,0;2.6029,-1.4989,0;-.8675,1.5031,0;.8676,-1.4978,0;4.3423,-1.5012,0;7.5668,2.6405,0;5.4293,-1.268,0;4.3406,2.0149,0;.8679,2.0134,0;-.4327,-.2506,0;5.766,1.8949,0;6.4097,1.8926,0;7.446,.0754,0;7.1209,-.4796,0;7.4499,.9102,0;7.5775,-1.5351,0;6.8071,-2.1727,0;7.511,-2.2391,0;-1.2998,1.2518,0;1.3005,-1.7479,0;3.9094,-1.7513,0;8.0598,2.7242,0;5.5975,-1.7388,0;
Duplicates	ChEBI32208_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32208_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32208_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32208_s0.sdf