CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32153_p7_t0 (10075)

Formula C₁₈H₁₃NO₄

MW 307.31

InChIKey DEEIVBZXTPAXOC-AGDNXQQANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.9954

PSA 105.4

MR 87.6114

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.69989

PM7_Total_Energy_ev -3750.94062

PM7_Electronic_Energy_ev -26939.52535

PM7_Dipole_Debye 14.52255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.372

PM7_LUMO_Energy_ev -1.916

PM7_COSMO_Area_square_ang 296.85

PM7_COSMO_Volue_cubic_ang 330.99

PM7_Electron_Affinity_ev 1.916

PM7_Ionization_Energy_ev 7.372

PM7_Energy_Gap_ev 5.456

PM7_Global_Hardness_ev 2.728

PM7_Global_Softness_ev 0.36656891495601174

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -0.682

PM7_Electrophilicity_ev 3.9528475073313785

OPENEYE_Name 11-azaniumyl-4,5-dihydroxy-2-methyl-10-oxo-benzo[b]fluoren-9-olate

SMILES c1cc2c(c(c1)[O-])C(=O)C3=C(c4cc(cc(c4C3=C2O)O)C)[NH3+]

Canonical_SMILES Cc1cc(O)c2c(c1)C(=C1C2=C(O)c2c(C1=O)c(O)ccc2)[NH3+]

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/f/h20h,19H

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/p+1

AuxInfo 1/1/N:18,1,2,3,4,5,10,6,7,11,12,8,9,13,17,14,15,16,19,21,22,23,20/F:m/rA:36nCCCCCCCCCCCCCCCCCCN+OO-OOHHHHHHHHHHHHH/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;s22;s23;s19;/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;3.8364,1.5105,0;4.8364,1.5147,0;6.5138,-2.7545,0;3.0448,-2.7537,0;4.3343,2.0126,0;

Duplicates ChEBI32153_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p7_t0.sdf

Formula	C₁₈H₁₃NO₄
MW	307.31
InChIKey	DEEIVBZXTPAXOC-AGDNXQQANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.9954
PSA	105.4
MR	87.6114
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.69989
PM7_Total_Energy_ev	-3750.94062
PM7_Electronic_Energy_ev	-26939.52535
PM7_Dipole_Debye	14.52255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.372
PM7_LUMO_Energy_ev	-1.916
PM7_COSMO_Area_square_ang	296.85
PM7_COSMO_Volue_cubic_ang	330.99
PM7_Electron_Affinity_ev	1.916
PM7_Ionization_Energy_ev	7.372
PM7_Energy_Gap_ev	5.456
PM7_Global_Hardness_ev	2.728
PM7_Global_Softness_ev	0.36656891495601174
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-0.682
PM7_Electrophilicity_ev	3.9528475073313785
OPENEYE_Name	11-azaniumyl-4,5-dihydroxy-2-methyl-10-oxo-benzo[b]fluoren-9-olate
SMILES	c1cc2c(c(c1)[O-])C(=O)C3=C(c4cc(cc(c4C3=C2O)O)C)[NH3+]
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=C1C2=C(O)c2c(C1=O)c(O)ccc2)[NH3+]
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/f/h20h,19H
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/p+1
AuxInfo	1/1/N:18,1,2,3,4,5,10,6,7,11,12,8,9,13,17,14,15,16,19,21,22,23,20/F:m/rA:36nCCCCCCCCCCCCCCCCCCN+OO-OOHHHHHHHHHHHHH/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;s22;s23;s19;/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;3.8364,1.5105,0;4.8364,1.5147,0;6.5138,-2.7545,0;3.0448,-2.7537,0;4.3343,2.0126,0;
Duplicates	ChEBI32153_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p7_t0.sdf