CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192839 (2535283)

Formula C₁₄H₁₆N₂O₃

MW 260.29

InChIKey KIMPACVVSQUMHL-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.7854

PSA 74.95

MR 73.6024

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.18332

PM7_Total_Energy_ev -3193.3045

PM7_Electronic_Energy_ev -20831.69331

PM7_Dipole_Debye 1.7879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 284.81

PM7_COSMO_Volue_cubic_ang 303.11

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.080570243902439

OPENEYE_Name 6-(cyclopentylmethoxy)-2,3-dihydrophthalazine-1,4-dione

SMILES c1cc(cc2c1c(=O)[nH][nH]c2=O)OCC3CCCC3

Canonical_SMILES O=c1[nH][nH]c(=O)c2c1cc(OCC1CCCC1)cc2

InChI 1/C14H16N2O3/c17-13-11-6-5-10(7-12(11)14(18)16-15-13)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C14H16N2O3/c17-13-11-6-5-10(7-12(11)14(18)16-15-13)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,17)(H,16,18)

AuxInfo 1/1/N:9,10,11,12,2,1,3,14,13,6,4,5,7,8,15,16,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10;s11s12;s13;s7;s8s15;d7;d8;s6s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.2613,-5.0675,0;-1.5171,-5.7379,0;-1.8559,-4.1518,0;-.6481,-5.2342,0;-.8614,-4.2569,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.555,-5.4721,0;-2.6947,-4.818,0;-1.2228,-6.1421,0;-1.8886,-6.0726,0;-2.3316,-3.9978,0;-1.7521,-3.6627,0;-.1732,-5.0777,0;-.4434,-5.6903,0;-.3643,-4.2029,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;3.9064,.2523,0;3.9078,-1.2536,0;

Duplicates CHEMBL5192839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192839.sdf

Formula	C₁₄H₁₆N₂O₃
MW	260.29
InChIKey	KIMPACVVSQUMHL-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.7854
PSA	74.95
MR	73.6024
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.18332
PM7_Total_Energy_ev	-3193.3045
PM7_Electronic_Energy_ev	-20831.69331
PM7_Dipole_Debye	1.7879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	284.81
PM7_COSMO_Volue_cubic_ang	303.11
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.080570243902439
OPENEYE_Name	6-(cyclopentylmethoxy)-2,3-dihydrophthalazine-1,4-dione
SMILES	c1cc(cc2c1c(=O)[nH][nH]c2=O)OCC3CCCC3
Canonical_SMILES	O=c1[nH][nH]c(=O)c2c1cc(OCC1CCCC1)cc2
InChI	1/C14H16N2O3/c17-13-11-6-5-10(7-12(11)14(18)16-15-13)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C14H16N2O3/c17-13-11-6-5-10(7-12(11)14(18)16-15-13)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:9,10,11,12,2,1,3,14,13,6,4,5,7,8,15,16,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10;s11s12;s13;s7;s8s15;d7;d8;s6s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.2613,-5.0675,0;-1.5171,-5.7379,0;-1.8559,-4.1518,0;-.6481,-5.2342,0;-.8614,-4.2569,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.555,-5.4721,0;-2.6947,-4.818,0;-1.2228,-6.1421,0;-1.8886,-6.0726,0;-2.3316,-3.9978,0;-1.7521,-3.6627,0;-.1732,-5.0777,0;-.4434,-5.6903,0;-.3643,-4.2029,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;3.9064,.2523,0;3.9078,-1.2536,0;
Duplicates	CHEMBL5192839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192839.sdf