CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192216 (2534586)

Formula C₁₅H₁₇N₃O₂

MW 271.32

InChIKey LUUQCNHBNMFHFI-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.1436

PSA 79.19

MR 80.1326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.14848

PM7_Total_Energy_ev -3221.42979

PM7_Electronic_Energy_ev -23117.5465

PM7_Dipole_Debye 7.25865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 282.98

PM7_COSMO_Volue_cubic_ang 325.31

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.4976981335247666

OPENEYE_Name 1-(1~{H}-indole-3-carbonyl)piperidine-4-carboxamide

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)N3CCC(CC3)C(=O)N

Canonical_SMILES NC(=O)C1CCN(CC1)C(=O)c1c[nH]c2c1cccc2

InChI 1/C15H17N3O2/c16-14(19)10-5-7-18(8-6-10)15(20)12-9-17-13-4-2-1-3-11(12)13/h1-4,9-10,17H,5-8H2,(H2,16,19)/f/h16H2

InChI_3D 1S/C15H17N3O2/c16-14(19)10-5-7-18(8-6-10)15(20)12-9-17-13-4-2-1-3-11(12)13/h1-4,9-10,17H,5-8H2,(H2,16,19)

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,5,15,6,7,8,10,9,18,16,17,20,19/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;s11;s12;s10s11s12;s5s8;s9s13s14;s10;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;7.026,-3.2676,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;5.9474,-1.8896,0;2.6938,1.3169,0;3.9809,-1.4715,0;8.0162,-3.1276,0;2.3336,-2.0067,0;6.6523,-4.1952,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1364,-.869,0;5.6591,-.4379,0;5.0934,-3.0985,0;5.7048,-2.8988,0;4.8461,-.2654,0;4.2349,-.4619,0;3.8022,-2.4972,0;4.2806,-2.9254,0;6.3891,-1.6553,0;2.8483,1.7924,0;8.3244,-3.5213,0;8.203,-2.6638,0;

Duplicates CHEMBL5192216

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192216.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192216.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192216.sdf

Formula	C₁₅H₁₇N₃O₂
MW	271.32
InChIKey	LUUQCNHBNMFHFI-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.1436
PSA	79.19
MR	80.1326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.14848
PM7_Total_Energy_ev	-3221.42979
PM7_Electronic_Energy_ev	-23117.5465
PM7_Dipole_Debye	7.25865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	282.98
PM7_COSMO_Volue_cubic_ang	325.31
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.4976981335247666
OPENEYE_Name	1-(1~{H}-indole-3-carbonyl)piperidine-4-carboxamide
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)N3CCC(CC3)C(=O)N
Canonical_SMILES	NC(=O)C1CCN(CC1)C(=O)c1c[nH]c2c1cccc2
InChI	1/C15H17N3O2/c16-14(19)10-5-7-18(8-6-10)15(20)12-9-17-13-4-2-1-3-11(12)13/h1-4,9-10,17H,5-8H2,(H2,16,19)/f/h16H2
InChI_3D	1S/C15H17N3O2/c16-14(19)10-5-7-18(8-6-10)15(20)12-9-17-13-4-2-1-3-11(12)13/h1-4,9-10,17H,5-8H2,(H2,16,19)
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,5,15,6,7,8,10,9,18,16,17,20,19/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;s11;s12;s10s11s12;s5s8;s9s13s14;s10;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;7.026,-3.2676,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;5.9474,-1.8896,0;2.6938,1.3169,0;3.9809,-1.4715,0;8.0162,-3.1276,0;2.3336,-2.0067,0;6.6523,-4.1952,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1364,-.869,0;5.6591,-.4379,0;5.0934,-3.0985,0;5.7048,-2.8988,0;4.8461,-.2654,0;4.2349,-.4619,0;3.8022,-2.4972,0;4.2806,-2.9254,0;6.3891,-1.6553,0;2.8483,1.7924,0;8.3244,-3.5213,0;8.203,-2.6638,0;
Duplicates	CHEMBL5192216
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192216.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192216.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192216.sdf