CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190249_p0_t0 (104344)

Formula C₂₀H₁₈N₂O₇

MW 398.37

InChIKey IBTVIYOZSFOEBW-MRSUPTMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.32

logP 1.2535

PSA 184.17

MR 100.847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.11952

PM7_Total_Energy_ev -5139.20431

PM7_Electronic_Energy_ev -42424.44709

PM7_Dipole_Debye 3.65578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 352.33

PM7_COSMO_Volue_cubic_ang 421.18

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 3.2271206423277516

OPENEYE_Name (4~{S},4~{a}~{S},12~{a}~{R})-4-amino-1,10,11,12~{a}-tetrahydroxy-6-methyl-3,12-dioxo-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)c(c3c(c2C)CC4C(C(=O)C(=C(C4(C3=O)O)O)C(=O)N)N)O

Canonical_SMILES NC(=O)C1=C(O)[C@@]2([C@H]([C@@H](C1=O)N)Cc1c(C2=O)c(O)c2c(c1C)cccc2O)O

InChI 1/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/f/h22H2

InChI_3D 1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1

AuxInfo 1/1/N:20,1,2,3,16,8,4,7,18,9,5,6,12,17,10,14,11,13,15,19,22,21,26,27,24,23,28,25,29/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s4d7;d3s5;s5d6;s6;;d12;s12;s12;s7;s14;s16s17;s11s13s18;s8;s15;s17;d11;d14;d15;s9;s10;s13;s19;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;/rC:0,1.0056,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;2.6012,1.5123,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.0765,-.5057,0;6.958,.9998,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;2.5985,2.5123,0;8.6851,-.0195,0;7.2177,2.8464,0;4.3423,-1.5012,0;7.827,1.4947,0;7.8097,-1.514,0;.8676,-1.4978,0;2.6029,-1.4989,0;6.0702,-1.5057,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;8.6883,.4805,0;9.1165,-.2722,0;7.7097,2.7572,0;7.0489,3.317,0;1.3005,-1.7479,0;3.0357,-1.7493,0;6.5016,-1.7584,0;3.912,.2533,0;

Duplicates ChEBI190249_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190249_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190249_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190249_p0_t0.sdf

Formula	C₂₀H₁₈N₂O₇
MW	398.37
InChIKey	IBTVIYOZSFOEBW-MRSUPTMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.32
logP	1.2535
PSA	184.17
MR	100.847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.11952
PM7_Total_Energy_ev	-5139.20431
PM7_Electronic_Energy_ev	-42424.44709
PM7_Dipole_Debye	3.65578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	352.33
PM7_COSMO_Volue_cubic_ang	421.18
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	3.2271206423277516
OPENEYE_Name	(4~{S},4~{a}~{S},12~{a}~{R})-4-amino-1,10,11,12~{a}-tetrahydroxy-6-methyl-3,12-dioxo-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2C)CC4C(C(=O)C(=C(C4(C3=O)O)O)C(=O)N)N)O
Canonical_SMILES	NC(=O)C1=C(O)[C@@]2([C@H]([C@@H](C1=O)N)Cc1c(C2=O)c(O)c2c(c1C)cccc2O)O
InChI	1/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/f/h22H2
InChI_3D	1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
AuxInfo	1/1/N:20,1,2,3,16,8,4,7,18,9,5,6,12,17,10,14,11,13,15,19,22,21,26,27,24,23,28,25,29/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s4d7;d3s5;s5d6;s6;;d12;s12;s12;s7;s14;s16s17;s11s13s18;s8;s15;s17;d11;d14;d15;s9;s10;s13;s19;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;/rC:0,1.0056,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;2.6012,1.5123,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.0765,-.5057,0;6.958,.9998,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;2.5985,2.5123,0;8.6851,-.0195,0;7.2177,2.8464,0;4.3423,-1.5012,0;7.827,1.4947,0;7.8097,-1.514,0;.8676,-1.4978,0;2.6029,-1.4989,0;6.0702,-1.5057,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;8.6883,.4805,0;9.1165,-.2722,0;7.7097,2.7572,0;7.0489,3.317,0;1.3005,-1.7479,0;3.0357,-1.7493,0;6.5016,-1.7584,0;3.912,.2533,0;
Duplicates	ChEBI190249_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190249_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190249_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190249_p0_t0.sdf