CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32153_p0_t1 (10074)

Formula C₁₈H₁₃NO₄

MW 307.31

InChIKey NRCYLVCOQBWFLG-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 4

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 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 3.4669

PSA 104.77

MR 89.0437

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.0048

PM7_Total_Energy_ev -3752.71332

PM7_Electronic_Energy_ev -26956.99932

PM7_Dipole_Debye 3.1965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 295.79

PM7_COSMO_Volue_cubic_ang 329.47

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 6.873

PM7_Global_Hardness_ev 3.4365

PM7_Global_Softness_ev 0.29099374363451186

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -0.859125

PM7_Electrophilicity_ev 3.172447293758184

OPENEYE_Name 11-imino-2-methyl-benzo[b]fluorene-4,5,9,10-tetrol

SMILES c1cc2c(c(c1)O)c(c3c(c2O)-c4c(cc(cc4O)C)C3=N)O

Canonical_SMILES Cc1cc(O)c2c(c1)C(=N)c1c2c(O)c2c(c1O)c(O)ccc2

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/h2-6,19-23H,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/h2-6,19-23H,1H3/b19-16-

AuxInfo 1/0/N:18,1,2,3,4,5,12,6,10,13,14,8,7,9,11,17,15,16,19,20,21,22,23/rA:36nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;s8;d4s8;s9;s4d5;d3s7;s5d8;s6d9;s7d11;s10s11;s12;w17;s13;s14;s15;s16;s1;s2;s3;s4;s5;s18;s18;s18;s19;s20;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;1.7424,.0018,0;5.2135,-1.0018,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;2.6102,-1.5042,0;2.6115,.5047,0;4.3407,.5126,0;7.8142,.5098,0;4.3364,1.5126,0;.8715,1.5038,0;6.081,-2.5041,0;2.6114,-2.5042,0;2.612,1.5047,0;-.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;.4384,1.7536,0;6.5138,-2.7545,0;3.0448,-2.7537,0;2.1791,1.7549,0;

Duplicates ChEBI32153_p0_t1;ChEBI32153_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t1.sdf

Formula	C₁₈H₁₃NO₄
MW	307.31
InChIKey	NRCYLVCOQBWFLG-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	4
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	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	3.4669
PSA	104.77
MR	89.0437
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.0048
PM7_Total_Energy_ev	-3752.71332
PM7_Electronic_Energy_ev	-26956.99932
PM7_Dipole_Debye	3.1965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	295.79
PM7_COSMO_Volue_cubic_ang	329.47
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	6.873
PM7_Global_Hardness_ev	3.4365
PM7_Global_Softness_ev	0.29099374363451186
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-0.859125
PM7_Electrophilicity_ev	3.172447293758184
OPENEYE_Name	11-imino-2-methyl-benzo[b]fluorene-4,5,9,10-tetrol
SMILES	c1cc2c(c(c1)O)c(c3c(c2O)-c4c(cc(cc4O)C)C3=N)O
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=N)c1c2c(O)c2c(c1O)c(O)ccc2
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/h2-6,19-23H,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/h2-6,19-23H,1H3/b19-16-
AuxInfo	1/0/N:18,1,2,3,4,5,12,6,10,13,14,8,7,9,11,17,15,16,19,20,21,22,23/rA:36nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;s8;d4s8;s9;s4d5;d3s7;s5d8;s6d9;s7d11;s10s11;s12;w17;s13;s14;s15;s16;s1;s2;s3;s4;s5;s18;s18;s18;s19;s20;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;1.7424,.0018,0;5.2135,-1.0018,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;2.6102,-1.5042,0;2.6115,.5047,0;4.3407,.5126,0;7.8142,.5098,0;4.3364,1.5126,0;.8715,1.5038,0;6.081,-2.5041,0;2.6114,-2.5042,0;2.612,1.5047,0;-.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;.4384,1.7536,0;6.5138,-2.7545,0;3.0448,-2.7537,0;2.1791,1.7549,0;
Duplicates	ChEBI32153_p0_t1;ChEBI32153_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32153_p0_t1.sdf