CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193140_p0_t0 (2535606)

Formula C₁₇H₁₉N₃O₃

MW 313.36

InChIKey VTKIALXGDMRVEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 3.338

PSA 75.02

MR 92.1435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.75414

PM7_Total_Energy_ev -3785.51181

PM7_Electronic_Energy_ev -29157.37568

PM7_Dipole_Debye 6.6112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 311.74

PM7_COSMO_Volue_cubic_ang 362.47

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 3.7142021254923265

OPENEYE_Name 4-(7-nitro-1,2,3,4-tetrahydroacridin-9-yl)morpholine

SMILES c1cc(cc2c1nc3c(c2N4CCOCC4)CCCC3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)c(N1CCOCC1)c1c(n2)CCCC1

InChI 1/C17H19N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2

InChI_3D 1S/C17H20N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2,(H,21,22)

AuxInfo 1/0/N:12,13,10,11,2,1,14,15,16,17,3,8,5,4,9,6,7,18,19,20,21,22,23/E:(7,8)(9,10)(21,22)/CRV:20.5/rA:42nCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;s6d9;s7s14s15;s8;s20;d20;s16s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8675,.4975,0;-1.732,-.0051,0;-.8704,1.4975,0;2.5912,4.2671,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;1.5589,2.2812,0;1.235,2.8369,0;3.9549,2.8442,0;3.634,2.2868,0;1.233,3.668,0;1.5509,4.2258,0;3.6316,4.2313,0;3.9525,3.6752,0;

Duplicates CHEMBL5193140_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t0.sdf

Formula	C₁₇H₁₉N₃O₃
MW	313.36
InChIKey	VTKIALXGDMRVEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	3.338
PSA	75.02
MR	92.1435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.75414
PM7_Total_Energy_ev	-3785.51181
PM7_Electronic_Energy_ev	-29157.37568
PM7_Dipole_Debye	6.6112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	311.74
PM7_COSMO_Volue_cubic_ang	362.47
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	3.7142021254923265
OPENEYE_Name	4-(7-nitro-1,2,3,4-tetrahydroacridin-9-yl)morpholine
SMILES	c1cc(cc2c1nc3c(c2N4CCOCC4)CCCC3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)c(N1CCOCC1)c1c(n2)CCCC1
InChI	1/C17H19N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2
InChI_3D	1S/C17H20N3O3/c21-20(22)12-5-6-16-14(11-12)17(19-7-9-23-10-8-19)13-3-1-2-4-15(13)18-16/h5-6,11H,1-4,7-10H2,(H,21,22)
AuxInfo	1/0/N:12,13,10,11,2,1,14,15,16,17,3,8,5,4,9,6,7,18,19,20,21,22,23/E:(7,8)(9,10)(21,22)/CRV:20.5/rA:42nCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;s5;s9;s10;s11s12;;;s14;s15;s6d9;s7s14s15;s8;s20;d20;s16s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8675,.4975,0;-1.732,-.0051,0;-.8704,1.4975,0;2.5912,4.2671,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;1.5589,2.2812,0;1.235,2.8369,0;3.9549,2.8442,0;3.634,2.2868,0;1.233,3.668,0;1.5509,4.2258,0;3.6316,4.2313,0;3.9525,3.6752,0;
Duplicates	CHEMBL5193140_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193140_p0_t0.sdf