CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197831_p0 (2540730)

Formula C₂₀H₂₁N₃O₂

MW 335.4

InChIKey YIRIFRJGNHLSGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.9798

PSA 63.99

MR 103.223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.84058

PM7_Total_Energy_ev -3889.22494

PM7_Electronic_Energy_ev -30576.55037

PM7_Dipole_Debye 2.10197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 353.33

PM7_COSMO_Volue_cubic_ang 407.36

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.342210816105932

OPENEYE_Name 3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]benzo[g]quinazolin-4-one

SMILES c1ccc2cc3c(cc2c1)c(=O)n(cn3)CC(=O)CC4CCCCN4

Canonical_SMILES O=C(Cn1cnc2c(c1=O)cc1c(c2)cccc1)C[C@@H]1CCCCN1

InChI 1/C20H21N3O2/c24-17(11-16-7-3-4-8-21-16)12-23-13-22-19-10-15-6-2-1-5-14(15)9-18(19)20(23)25/h1-2,5-6,9-10,13,16,21H,3-4,7-8,11-12H2

InChI_3D 1S/C20H21N3O2/c24-17(11-16-7-3-4-8-21-16)12-23-13-22-19-10-15-6-2-1-5-14(15)9-18(19)20(23)25/h1-2,5-6,9-10,13,16,21H,3-4,7-8,11-12H2/t16-/m0/s1

AuxInfo 1/0/N:1,2,14,15,3,4,16,17,5,6,19,20,11,7,8,18,13,9,10,12,22,21,23,25,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;;s9;;;s14;s14;s15;s16;s13s18;s13;s10d11;s17s18;s11s12s20;d12;d13;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-2.6146,1.512,0;-2.612,-.4992,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-5.2158,-.0003,0;-4.3479,1.5131,0;-6.9507,2.0003,0;-6.6691,6.4611,0;-5.6827,6.297,0;-7.3089,5.6925,0;-5.3324,5.3548,0;-6.9587,4.7503,0;-6.9536,3.0003,0;-6.0833,1.5028,0;-4.3479,-.4981,0;-5.9687,4.5767,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-7.8153,1.4978,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-2.6159,2.012,0;-2.6125,-.9992,0;-5.6485,-.2509,0;-7.1036,6.7085,0;-6.5018,6.9322,0;-5.687,6.797,0;-5.1909,6.3877,0;-7.7405,5.44,0;-7.6322,6.0739,0;-4.9016,5.6086,0;-5.0069,4.9753,0;-7.4507,4.6611,0;-7.4536,2.9988,0;-6.4536,3.0017,0;-5.8345,1.9365,0;-6.332,1.0691,0;-5.7944,4.108,0;

Duplicates CHEMBL5197831_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p0.sdf

Formula	C₂₀H₂₁N₃O₂
MW	335.4
InChIKey	YIRIFRJGNHLSGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.9798
PSA	63.99
MR	103.223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.84058
PM7_Total_Energy_ev	-3889.22494
PM7_Electronic_Energy_ev	-30576.55037
PM7_Dipole_Debye	2.10197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	353.33
PM7_COSMO_Volue_cubic_ang	407.36
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.342210816105932
OPENEYE_Name	3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]benzo[g]quinazolin-4-one
SMILES	c1ccc2cc3c(cc2c1)c(=O)n(cn3)CC(=O)CC4CCCCN4
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)cc1c(c2)cccc1)C[C@@H]1CCCCN1
InChI	1/C20H21N3O2/c24-17(11-16-7-3-4-8-21-16)12-23-13-22-19-10-15-6-2-1-5-14(15)9-18(19)20(23)25/h1-2,5-6,9-10,13,16,21H,3-4,7-8,11-12H2
InChI_3D	1S/C20H21N3O2/c24-17(11-16-7-3-4-8-21-16)12-23-13-22-19-10-15-6-2-1-5-14(15)9-18(19)20(23)25/h1-2,5-6,9-10,13,16,21H,3-4,7-8,11-12H2/t16-/m0/s1
AuxInfo	1/0/N:1,2,14,15,3,4,16,17,5,6,19,20,11,7,8,18,13,9,10,12,22,21,23,25,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;;s9;;;s14;s14;s15;s16;s13s18;s13;s10d11;s17s18;s11s12s20;d12;d13;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-2.6146,1.512,0;-2.612,-.4992,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-5.2158,-.0003,0;-4.3479,1.5131,0;-6.9507,2.0003,0;-6.6691,6.4611,0;-5.6827,6.297,0;-7.3089,5.6925,0;-5.3324,5.3548,0;-6.9587,4.7503,0;-6.9536,3.0003,0;-6.0833,1.5028,0;-4.3479,-.4981,0;-5.9687,4.5767,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-7.8153,1.4978,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-2.6159,2.012,0;-2.6125,-.9992,0;-5.6485,-.2509,0;-7.1036,6.7085,0;-6.5018,6.9322,0;-5.687,6.797,0;-5.1909,6.3877,0;-7.7405,5.44,0;-7.6322,6.0739,0;-4.9016,5.6086,0;-5.0069,4.9753,0;-7.4507,4.6611,0;-7.4536,2.9988,0;-6.4536,3.0017,0;-5.8345,1.9365,0;-6.332,1.0691,0;-5.7944,4.108,0;
Duplicates	CHEMBL5197831_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p0.sdf