CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186063_t1 (2527887)

Formula C₂₂H₂₀N₄O₃

MW 388.43

InChIKey MGPTUJNUKZQBRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.9837

PSA 101.55

MR 117.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.36671

PM7_Total_Energy_ev -4600.06432

PM7_Electronic_Energy_ev -38799.63887

PM7_Dipole_Debye 6.81196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 377.77

PM7_COSMO_Volue_cubic_ang 450.26

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 2.915569950385168

OPENEYE_Name [2-hydroxy-3-(3-nitroso-1~{H}-indol-2-yl)-1~{H}-indol-5-yl]-(1-piperidyl)methanone

SMILES c1ccc2c(c1)c(c([nH]2)c3c4cc(ccc4[nH]c3O)C(=O)N5CCCCC5)N=O

Canonical_SMILES O=Nc1c([nH]c2c1cccc2)c1c(O)[nH]c2c1cc(cc2)C(=O)N1CCCCC1

InChI 1/C22H20N4O3/c27-21-18(20-19(25-29)14-6-2-3-7-16(14)23-20)15-12-13(8-9-17(15)24-21)22(28)26-10-4-1-5-11-26/h2-3,6-9,12,23-24,27H,1,4-5,10-11H2

InChI_3D 1S/C22H20N4O3/c27-21-18(20-19(25-29)14-6-2-3-7-16(14)23-20)15-12-13(8-9-17(15)24-21)22(28)26-10-4-1-5-11-26/h2-3,6-9,12,23-24,27H,1,4-5,10-11H2

AuxInfo 1/0/N:18,1,2,19,20,3,5,4,6,21,22,7,10,8,9,11,12,13,14,15,16,17,24,25,23,26,27,28,29/E:(4,5)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s9;s8;s13d14;d13;s10;;s18;s18;s19;s20;s14;s11s15;s12s16;s17s21s22;s16;d17;d23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s27;/rC:;0,1.0058,0;.868,-.4978,0;6.3718,2.6572,0;.868,1.5138,0;6.5868,1.6747,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;5.4152,2.9679,0;1.736,1.0058,0;5.8355,1.0061,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;5.0487,4.6791,0;2.1842,5.6049,0;2.9244,6.2773,0;2.3908,4.6264,0;3.8808,5.9682,0;3.3472,4.3173,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.0971,4.9866,0;4.569,-1.2635,0;5.7908,5.3493,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7423,2.9929,0;.868,2.0138,0;7.0623,1.5202,0;4.1981,2.4508,0;1.7207,5.4173,0;1.9181,6.0282,0;2.5293,6.5838,0;3.158,6.7194,0;2.3215,4.1312,0;1.8911,4.6092,0;3.9487,6.4636,0;4.3804,5.9884,0;3.7405,4.0085,0;3.1123,3.8759,0;2.8483,1.7924,0;6.24,-.2948,0;4.9036,-1.635,0;

Duplicates CHEMBL5186063_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186063_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186063_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186063_t1.sdf

Formula	C₂₂H₂₀N₄O₃
MW	388.43
InChIKey	MGPTUJNUKZQBRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.9837
PSA	101.55
MR	117.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.36671
PM7_Total_Energy_ev	-4600.06432
PM7_Electronic_Energy_ev	-38799.63887
PM7_Dipole_Debye	6.81196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	377.77
PM7_COSMO_Volue_cubic_ang	450.26
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	2.915569950385168
OPENEYE_Name	[2-hydroxy-3-(3-nitroso-1~{H}-indol-2-yl)-1~{H}-indol-5-yl]-(1-piperidyl)methanone
SMILES	c1ccc2c(c1)c(c([nH]2)c3c4cc(ccc4[nH]c3O)C(=O)N5CCCCC5)N=O
Canonical_SMILES	O=Nc1c([nH]c2c1cccc2)c1c(O)[nH]c2c1cc(cc2)C(=O)N1CCCCC1
InChI	1/C22H20N4O3/c27-21-18(20-19(25-29)14-6-2-3-7-16(14)23-20)15-12-13(8-9-17(15)24-21)22(28)26-10-4-1-5-11-26/h2-3,6-9,12,23-24,27H,1,4-5,10-11H2
InChI_3D	1S/C22H20N4O3/c27-21-18(20-19(25-29)14-6-2-3-7-16(14)23-20)15-12-13(8-9-17(15)24-21)22(28)26-10-4-1-5-11-26/h2-3,6-9,12,23-24,27H,1,4-5,10-11H2
AuxInfo	1/0/N:18,1,2,19,20,3,5,4,6,21,22,7,10,8,9,11,12,13,14,15,16,17,24,25,23,26,27,28,29/E:(4,5)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s9;s8;s13d14;d13;s10;;s18;s18;s19;s20;s14;s11s15;s12s16;s17s21s22;s16;d17;d23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s27;/rC:;0,1.0058,0;.868,-.4978,0;6.3718,2.6572,0;.868,1.5138,0;6.5868,1.6747,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;5.4152,2.9679,0;1.736,1.0058,0;5.8355,1.0061,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;5.0487,4.6791,0;2.1842,5.6049,0;2.9244,6.2773,0;2.3908,4.6264,0;3.8808,5.9682,0;3.3472,4.3173,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.0971,4.9866,0;4.569,-1.2635,0;5.7908,5.3493,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7423,2.9929,0;.868,2.0138,0;7.0623,1.5202,0;4.1981,2.4508,0;1.7207,5.4173,0;1.9181,6.0282,0;2.5293,6.5838,0;3.158,6.7194,0;2.3215,4.1312,0;1.8911,4.6092,0;3.9487,6.4636,0;4.3804,5.9884,0;3.7405,4.0085,0;3.1123,3.8759,0;2.8483,1.7924,0;6.24,-.2948,0;4.9036,-1.635,0;
Duplicates	CHEMBL5186063_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186063_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186063_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186063_t1.sdf