CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197831_p7 (2540731)

Formula C₂₀H₂₂N₃O₂

MW 336.41

InChIKey YIRIFRJGNHLSGK-NYHQNRGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.194

PSA 68.57

MR 104.185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.41337

PM7_Total_Energy_ev -3896.38726

PM7_Electronic_Energy_ev -31588.91617

PM7_Dipole_Debye 20.08816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -3.526

PM7_COSMO_Area_square_ang 347.22

PM7_COSMO_Volue_cubic_ang 408.96

PM7_Electron_Affinity_ev 3.526

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -7.096

PM7_Electronigativity_ev 7.096

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 7.052271148459384

OPENEYE_Name 3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]benzo[g]quinazolin-4-one

SMILES c1ccc2cc3c(cc2c1)c(=O)n(cn3)CC(=O)CC4CCCC[NH2+]4

Canonical_SMILES O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)cc1c(c2)cccc1

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/p+1/fC20H22N3O2/h21H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/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;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;-5.5335,4.3305,0;-6.1374,4.106,0;

Duplicates CHEMBL5197831_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p7.sdf

Formula	C₂₀H₂₂N₃O₂
MW	336.41
InChIKey	YIRIFRJGNHLSGK-NYHQNRGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.194
PSA	68.57
MR	104.185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.41337
PM7_Total_Energy_ev	-3896.38726
PM7_Electronic_Energy_ev	-31588.91617
PM7_Dipole_Debye	20.08816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-3.526
PM7_COSMO_Area_square_ang	347.22
PM7_COSMO_Volue_cubic_ang	408.96
PM7_Electron_Affinity_ev	3.526
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-7.096
PM7_Electronigativity_ev	7.096
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	7.052271148459384
OPENEYE_Name	3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]benzo[g]quinazolin-4-one
SMILES	c1ccc2cc3c(cc2c1)c(=O)n(cn3)CC(=O)CC4CCCC[NH2+]4
Canonical_SMILES	O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)cc1c(c2)cccc1
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/p+1/fC20H22N3O2/h21H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/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;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;-5.5335,4.3305,0;-6.1374,4.106,0;
Duplicates	CHEMBL5197831_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197831_p7.sdf