CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105443_p0_t0 (5648)

Formula C₂₀H₁₈N₂O₃

MW 334.37

InChIKey XBPGFTUHTBOUDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.3731

PSA 62.54

MR 101.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.09528

PM7_Total_Energy_ev -3957.65977

PM7_Electronic_Energy_ev -30590.79619

PM7_Dipole_Debye 6.35929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -1.822

PM7_COSMO_Area_square_ang 339.55

PM7_COSMO_Volue_cubic_ang 387.23

PM7_Electron_Affinity_ev 1.822

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 6.867

PM7_Global_Hardness_ev 3.4335

PM7_Global_Softness_ev 0.291247997670016

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.858375

PM7_Electrophilicity_ev 4.022175658948595

OPENEYE_Name 11-[2-(dimethylamino)ethyl]-3-hydroxy-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

SMILES c1cc2c3c(cccc3O)cc4c2c(c1)C(=O)N(C4=O)CCN(C)C

Canonical_SMILES CN(CCn1c(=O)c2cc3cccc(c3c3c2c(c1=O)ccc3)O)C

InChI 1/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23)11-15(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3

InChI_3D 1S/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23)11-15(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3

AuxInfo 1/0/N:17,18,2,1,4,3,5,6,20,19,7,8,9,12,13,14,10,11,15,16,22,21,25,23,24/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;s8d9;s9;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s17s18s20;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:3.473,3.0368,0;;2.604,2.5267,0;.8749,-.5054,0;4.3484,2.5419,0;.0014,1.0126,0;2.6248,-.4979,0;1.7493,.005,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8727,1.5179,0;5.2458,1.0402,0;4.3788,-.4915,0;8.7265,-.9539,0;7.8715,-2.4602,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;.8697,2.5179,0;3.4689,3.5368,0;-.4332,-.2496,0;2.1684,2.7721,0;.876,-1.0054,0;4.7795,2.7952,0;-.4317,1.2625,0;2.6261,-.9979,0;8.4734,-.5227,0;8.9797,-1.385,0;9.1577,-.7007,0;8.3715,-2.4565,0;7.3715,-2.4638,0;7.8751,-2.9601,0;5.878,-.9077,0;6.3717,-.038,0;7.2413,-.5317,0;6.7477,-1.4013,0;.4359,2.7666,0;

Duplicates CHEMBL105443_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p0_t0.sdf

Formula	C₂₀H₁₈N₂O₃
MW	334.37
InChIKey	XBPGFTUHTBOUDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.3731
PSA	62.54
MR	101.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.09528
PM7_Total_Energy_ev	-3957.65977
PM7_Electronic_Energy_ev	-30590.79619
PM7_Dipole_Debye	6.35929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-1.822
PM7_COSMO_Area_square_ang	339.55
PM7_COSMO_Volue_cubic_ang	387.23
PM7_Electron_Affinity_ev	1.822
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	6.867
PM7_Global_Hardness_ev	3.4335
PM7_Global_Softness_ev	0.291247997670016
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.858375
PM7_Electrophilicity_ev	4.022175658948595
OPENEYE_Name	11-[2-(dimethylamino)ethyl]-3-hydroxy-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILES	c1cc2c3c(cccc3O)cc4c2c(c1)C(=O)N(C4=O)CCN(C)C
Canonical_SMILES	CN(CCn1c(=O)c2cc3cccc(c3c3c2c(c1=O)ccc3)O)C
InChI	1/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23)11-15(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3
InChI_3D	1S/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23)11-15(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3
AuxInfo	1/0/N:17,18,2,1,4,3,5,6,20,19,7,8,9,12,13,14,10,11,15,16,22,21,25,23,24/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;s8d9;s9;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s17s18s20;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:3.473,3.0368,0;;2.604,2.5267,0;.8749,-.5054,0;4.3484,2.5419,0;.0014,1.0126,0;2.6248,-.4979,0;1.7493,.005,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8727,1.5179,0;5.2458,1.0402,0;4.3788,-.4915,0;8.7265,-.9539,0;7.8715,-2.4602,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;.8697,2.5179,0;3.4689,3.5368,0;-.4332,-.2496,0;2.1684,2.7721,0;.876,-1.0054,0;4.7795,2.7952,0;-.4317,1.2625,0;2.6261,-.9979,0;8.4734,-.5227,0;8.9797,-1.385,0;9.1577,-.7007,0;8.3715,-2.4565,0;7.3715,-2.4638,0;7.8751,-2.9601,0;5.878,-.9077,0;6.3717,-.038,0;7.2413,-.5317,0;6.7477,-1.4013,0;.4359,2.7666,0;
Duplicates	CHEMBL105443_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p0_t0.sdf