CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194973 (2537636)

Formula C₁₇H₁₁NO₂

MW 261.28

InChIKey HUCSSCBNKJDNHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.4548

PSA 39.19

MR 77.1035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.03911

PM7_Total_Energy_ev -3011.93005

PM7_Electronic_Energy_ev -20207.56062

PM7_Dipole_Debye 6.53052

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.775

PM7_COSMO_Area_square_ang 269.42

PM7_COSMO_Volue_cubic_ang 298.74

PM7_Electron_Affinity_ev 1.775

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 6.993

PM7_Global_Hardness_ev 3.4965

PM7_Global_Softness_ev 0.286000286000286

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.874125

PM7_Electrophilicity_ev 3.9737898255398254

OPENEYE_Name 5-methoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

SMILES c1cc2ccnc3c2c(c1)-c4ccc(cc4C3=O)OC

Canonical_SMILES COc1ccc2c(c1)C(=O)c1c3c2cccc3ccn1

InChI 1/C17H11NO2/c1-20-11-5-6-12-13-4-2-3-10-7-8-18-16(15(10)13)17(19)14(12)9-11/h2-9H,1H3

InChI_3D 1S/C17H11NO2/c1-20-11-5-6-12-13-4-2-3-10-7-8-18-16(15(10)13)17(19)14(12)9-11/h2-9H,1H3

AuxInfo 1/0/N:17,1,2,3,5,4,6,8,7,9,14,12,11,13,10,15,16,18,19,20/rA:31nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s4s11;s7d12;s5d7;s10;s13s15;;s8d15;d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;;3.4985,.0102,0;2.6248,-.4979,0;-1.7321,.0014,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8664,-.4993,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;-1.4817,.4342,0;-1.9824,-.4314,0;-2.1649,.2518,0;

Duplicates CHEMBL5194973

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194973.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194973.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194973.sdf

Formula	C₁₇H₁₁NO₂
MW	261.28
InChIKey	HUCSSCBNKJDNHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.4548
PSA	39.19
MR	77.1035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.03911
PM7_Total_Energy_ev	-3011.93005
PM7_Electronic_Energy_ev	-20207.56062
PM7_Dipole_Debye	6.53052
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.775
PM7_COSMO_Area_square_ang	269.42
PM7_COSMO_Volue_cubic_ang	298.74
PM7_Electron_Affinity_ev	1.775
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	6.993
PM7_Global_Hardness_ev	3.4965
PM7_Global_Softness_ev	0.286000286000286
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.874125
PM7_Electrophilicity_ev	3.9737898255398254
OPENEYE_Name	5-methoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES	c1cc2ccnc3c2c(c1)-c4ccc(cc4C3=O)OC
Canonical_SMILES	COc1ccc2c(c1)C(=O)c1c3c2cccc3ccn1
InChI	1/C17H11NO2/c1-20-11-5-6-12-13-4-2-3-10-7-8-18-16(15(10)13)17(19)14(12)9-11/h2-9H,1H3
InChI_3D	1S/C17H11NO2/c1-20-11-5-6-12-13-4-2-3-10-7-8-18-16(15(10)13)17(19)14(12)9-11/h2-9H,1H3
AuxInfo	1/0/N:17,1,2,3,5,4,6,8,7,9,14,12,11,13,10,15,16,18,19,20/rA:31nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s4s11;s7d12;s5d7;s10;s13s15;;s8d15;d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;;3.4985,.0102,0;2.6248,-.4979,0;-1.7321,.0014,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8664,-.4993,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;-1.4817,.4342,0;-1.9824,-.4314,0;-2.1649,.2518,0;
Duplicates	CHEMBL5194973
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194973.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194973.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194973.sdf