CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193722_p0 (2536253)

Formula C₂₁H₂₁N₃O₂

MW 347.42

InChIKey QJMLKUVDGNYQOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.6623

PSA 56.41

MR 109.104

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.71541

PM7_Total_Energy_ev -4011.04247

PM7_Electronic_Energy_ev -33489.42803

PM7_Dipole_Debye 4.21171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 344.14

PM7_COSMO_Volue_cubic_ang 426.49

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.853501102670914

OPENEYE_Name [5-(4-methylpiperazine-1-carbonyl)-1~{H}-indol-3-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1

InChI 1/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3

InChI_3D 1S/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,19,20,17,18,8,9,11,12,10,13,14,15,16,22,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d8;d9s10;s7d10;s11s13;s12;;;s17;s18;;s9s14;s16s17s18;s19s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-1.5143,-.8772,0;-2.3797,.6216,0;-3.2449,-.8821,0;-3.2509,1.1228,0;-4.1161,-.3808,0;-4.9901,1.1229,0;2.6938,1.3169,0;-2.381,-.3784,0;-4.1234,.6241,0;2.3336,-2.0067,0;-1.5128,-1.8772,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.8873,.5345,0;-2.2089,1.0915,0;-3.5654,-1.2659,0;-2.9223,-1.264,0;-2.9293,1.5057,0;-3.5713,1.5066,0;-4.609,-.2966,0;-4.2855,-.8512,0;-4.7407,1.5563,0;-5.2395,.6895,0;-5.4235,1.3723,0;2.8483,1.7924,0;

Duplicates CHEMBL5193722_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p0.sdf

Formula	C₂₁H₂₁N₃O₂
MW	347.42
InChIKey	QJMLKUVDGNYQOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.6623
PSA	56.41
MR	109.104
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.71541
PM7_Total_Energy_ev	-4011.04247
PM7_Electronic_Energy_ev	-33489.42803
PM7_Dipole_Debye	4.21171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	344.14
PM7_COSMO_Volue_cubic_ang	426.49
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.853501102670914
OPENEYE_Name	[5-(4-methylpiperazine-1-carbonyl)-1~{H}-indol-3-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C(=O)c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1
InChI	1/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3
InChI_3D	1S/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,19,20,17,18,8,9,11,12,10,13,14,15,16,22,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d8;d9s10;s7d10;s11s13;s12;;;s17;s18;;s9s14;s16s17s18;s19s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-1.5143,-.8772,0;-2.3797,.6216,0;-3.2449,-.8821,0;-3.2509,1.1228,0;-4.1161,-.3808,0;-4.9901,1.1229,0;2.6938,1.3169,0;-2.381,-.3784,0;-4.1234,.6241,0;2.3336,-2.0067,0;-1.5128,-1.8772,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.8873,.5345,0;-2.2089,1.0915,0;-3.5654,-1.2659,0;-2.9223,-1.264,0;-2.9293,1.5057,0;-3.5713,1.5066,0;-4.609,-.2966,0;-4.2855,-.8512,0;-4.7407,1.5563,0;-5.2395,.6895,0;-5.4235,1.3723,0;2.8483,1.7924,0;
Duplicates	CHEMBL5193722_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p0.sdf