CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32153_p0_t0 (10073)

Formula C₁₈H₁₃NO₄

MW 307.31

InChIKey DEEIVBZXTPAXOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 3.4125

PSA 103.78

MR 86.3537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.71051

PM7_Total_Energy_ev -3753.4073

PM7_Electronic_Energy_ev -26921.40952

PM7_Dipole_Debye 7.55937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.097

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 295.05

PM7_COSMO_Volue_cubic_ang 329.02

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 8.097

PM7_Energy_Gap_ev 6.623

PM7_Global_Hardness_ev 3.3115

PM7_Global_Softness_ev 0.3019779556092405

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.827875

PM7_Electrophilicity_ev 3.457800128340631

OPENEYE_Name 11-amino-4,5,9-trihydroxy-2-methyl-benzo[b]fluoren-10-one

SMILES c1cc2c(c(c1)O)C(=O)C3=C(c4cc(cc(c4C3=C2O)O)C)N

Canonical_SMILES Cc1cc(O)c2c(c1)C(=C1C2=C(O)c2c(C1=O)c(O)ccc2)N

InChI 1/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,20-22H,19H2,1H3

InChI_3D 1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,20-22H,19H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,10,6,7,11,12,8,9,13,17,14,15,16,19,21,22,23,20/rA:36nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s7;d6;s4d5;d3s9;s5d8;s8;s7;s6d13;s9;s13d14s16;s10;s14;d16;s11;s12;s15;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s21;s22;s23;/rC:.0042,-1.0111,0;.8754,-1.5086,0;;6.0808,.5048,0;6.9528,-1.0022,0;1.7418,-1.0055,0;5.2154,.0036,0;5.2135,-1.0018,0;1.7424,.0018,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;3.4762,-1.004,0;4.3407,.5126,0;2.6102,-1.5042,0;2.6115,.5047,0;3.4792,.0014,0;7.8142,.5098,0;4.3364,1.5126,0;2.612,1.5047,0;.8715,1.5038,0;6.081,-2.5041,0;2.6114,-2.5042,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;6.0796,1.0048,0;7.3861,-1.2517,0;7.5629,.942,0;8.0656,.0775,0;8.2464,.7611,0;3.9024,1.7607,0;4.7684,1.7644,0;.4384,1.7536,0;6.5138,-2.7545,0;3.0448,-2.7537,0;

Duplicates ChEBI32153_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t0.sdf

Formula	C₁₈H₁₃NO₄
MW	307.31
InChIKey	DEEIVBZXTPAXOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	3.4125
PSA	103.78
MR	86.3537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.71051
PM7_Total_Energy_ev	-3753.4073
PM7_Electronic_Energy_ev	-26921.40952
PM7_Dipole_Debye	7.55937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.097
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	295.05
PM7_COSMO_Volue_cubic_ang	329.02
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	8.097
PM7_Energy_Gap_ev	6.623
PM7_Global_Hardness_ev	3.3115
PM7_Global_Softness_ev	0.3019779556092405
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.827875
PM7_Electrophilicity_ev	3.457800128340631
OPENEYE_Name	11-amino-4,5,9-trihydroxy-2-methyl-benzo[b]fluoren-10-one
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(c4cc(cc(c4C3=C2O)O)C)N
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=C1C2=C(O)c2c(C1=O)c(O)ccc2)N
InChI	1/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,20-22H,19H2,1H3
InChI_3D	1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,20-22H,19H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,10,6,7,11,12,8,9,13,17,14,15,16,19,21,22,23,20/rA:36nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s7;d6;s4d5;d3s9;s5d8;s8;s7;s6d13;s9;s13d14s16;s10;s14;d16;s11;s12;s15;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s21;s22;s23;/rC:.0042,-1.0111,0;.8754,-1.5086,0;;6.0808,.5048,0;6.9528,-1.0022,0;1.7418,-1.0055,0;5.2154,.0036,0;5.2135,-1.0018,0;1.7424,.0018,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;3.4762,-1.004,0;4.3407,.5126,0;2.6102,-1.5042,0;2.6115,.5047,0;3.4792,.0014,0;7.8142,.5098,0;4.3364,1.5126,0;2.612,1.5047,0;.8715,1.5038,0;6.081,-2.5041,0;2.6114,-2.5042,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;6.0796,1.0048,0;7.3861,-1.2517,0;7.5629,.942,0;8.0656,.0775,0;8.2464,.7611,0;3.9024,1.7607,0;4.7684,1.7644,0;.4384,1.7536,0;6.5138,-2.7545,0;3.0448,-2.7537,0;
Duplicates	ChEBI32153_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t0.sdf