CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185168 (2526928)

Formula C₁₉H₁₂N₂O₂

MW 300.32

InChIKey TVDBOLHPFUXGKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.0555

PSA 47.51

MR 91.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.91023

PM7_Total_Energy_ev -3456.80206

PM7_Electronic_Energy_ev -25197.87626

PM7_Dipole_Debye 7.82172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 299.83

PM7_COSMO_Volue_cubic_ang 334.21

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 3.5762303505408735

OPENEYE_Name 12-methyl-20-oxa-3,10-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-one

SMILES c1ccc2c(c1)c3c(c4nc5ccccc5n4cc3C)c(=O)o2

Canonical_SMILES Cc1cn2c3ccccc3nc2c2c1c1ccccc1oc2=O

InChI 1/C19H12N2O2/c1-11-10-21-14-8-4-3-7-13(14)20-18(21)17-16(11)12-6-2-5-9-15(12)23-19(17)22/h2-10H,1H3

InChI_3D 1S/C19H12N2O2/c1-11-10-21-14-8-4-3-7-13(14)20-18(21)17-16(11)12-6-2-5-9-15(12)23-19(17)22/h2-10H,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,14,17,9,10,11,12,15,16,13,18,20,21,22,23/rA:35nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s9;s13d15;d14s15;s16;s17;s10d13;s11s13s14;d18;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;/rC:.0063,-1.0093,0;-7.8503,-1.525,0;-7.8485,-2.5432,0;;-.863,-1.514,0;-6.9711,-1.0198,0;-6.9724,-3.0463,0;-.8708,.4947,0;-1.733,-1.0148,0;-6.0957,-1.5275,0;-6.0989,-2.5418,0;-1.7345,-.0092,0;-4.3443,-1.5252,0;-3.4702,-3.0462,0;-2.5985,-1.5207,0;-3.4713,-1.0197,0;-2.5917,-2.5399,0;-3.4771,-.0188,0;-1.7242,-3.0373,0;-5.2267,-1.0118,0;-4.3463,-2.5396,0;-4.3466,.4752,0;-2.613,.4894,0;.4404,-1.2574,0;-8.2833,-1.2749,0;-8.281,-2.7941,0;.4314,.2529,0;-.8617,-2.014,0;-6.9701,-.5198,0;-6.9718,-3.5463,0;-.8737,.9947,0;-3.4706,-3.5462,0;-1.4755,-2.6036,0;-1.2905,-3.2861,0;-1.9729,-3.4711,0;

Duplicates CHEMBL5185168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185168.sdf

Formula	C₁₉H₁₂N₂O₂
MW	300.32
InChIKey	TVDBOLHPFUXGKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.0555
PSA	47.51
MR	91.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.91023
PM7_Total_Energy_ev	-3456.80206
PM7_Electronic_Energy_ev	-25197.87626
PM7_Dipole_Debye	7.82172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	299.83
PM7_COSMO_Volue_cubic_ang	334.21
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	3.5762303505408735
OPENEYE_Name	12-methyl-20-oxa-3,10-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-one
SMILES	c1ccc2c(c1)c3c(c4nc5ccccc5n4cc3C)c(=O)o2
Canonical_SMILES	Cc1cn2c3ccccc3nc2c2c1c1ccccc1oc2=O
InChI	1/C19H12N2O2/c1-11-10-21-14-8-4-3-7-13(14)20-18(21)17-16(11)12-6-2-5-9-15(12)23-19(17)22/h2-10H,1H3
InChI_3D	1S/C19H12N2O2/c1-11-10-21-14-8-4-3-7-13(14)20-18(21)17-16(11)12-6-2-5-9-15(12)23-19(17)22/h2-10H,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,14,17,9,10,11,12,15,16,13,18,20,21,22,23/rA:35nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s9;s13d15;d14s15;s16;s17;s10d13;s11s13s14;d18;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;/rC:.0063,-1.0093,0;-7.8503,-1.525,0;-7.8485,-2.5432,0;;-.863,-1.514,0;-6.9711,-1.0198,0;-6.9724,-3.0463,0;-.8708,.4947,0;-1.733,-1.0148,0;-6.0957,-1.5275,0;-6.0989,-2.5418,0;-1.7345,-.0092,0;-4.3443,-1.5252,0;-3.4702,-3.0462,0;-2.5985,-1.5207,0;-3.4713,-1.0197,0;-2.5917,-2.5399,0;-3.4771,-.0188,0;-1.7242,-3.0373,0;-5.2267,-1.0118,0;-4.3463,-2.5396,0;-4.3466,.4752,0;-2.613,.4894,0;.4404,-1.2574,0;-8.2833,-1.2749,0;-8.281,-2.7941,0;.4314,.2529,0;-.8617,-2.014,0;-6.9701,-.5198,0;-6.9718,-3.5463,0;-.8737,.9947,0;-3.4706,-3.5462,0;-1.4755,-2.6036,0;-1.2905,-3.2861,0;-1.9729,-3.4711,0;
Duplicates	CHEMBL5185168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185168.sdf