CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104026_p0 (4148)

Formula C₁₅H₂₀N₄O

MW 272.35

InChIKey MTYDZYJFTBKHCA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.3414

PSA 61.02

MR 84.1044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.28198

PM7_Total_Energy_ev -3152.20356

PM7_Electronic_Energy_ev -22641.58911

PM7_Dipole_Debye 4.62162

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 308.76

PM7_COSMO_Volue_cubic_ang 335.92

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.5165049317147195

OPENEYE_Name ~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[2,3-c]pyridin-5-yl]acetamide

SMILES c1c2c(c[nH]c2cnc1NC(=O)C)C3CCN(CC3)C

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1cc(nc2)NC(=O)C

InChI 1/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)/f/h18H

InChI_3D 1S/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)

AuxInfo 1/1/N:14,15,9,10,11,12,1,3,2,8,13,4,5,6,7,17,16,19,18,20/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;;;;s9;s10;s5s9s10;s8;;s2d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;/rC:.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;;-1.732,-.005,0;3.8534,2.761,0;2.2441,2.1126,0;3.4778,3.6933,0;1.8685,3.045,0;3.2346,1.9753,0;-1.7291,-1.005,0;2.1097,4.7677,0;0,-1.0058,0;2.6938,-1.3184,0;2.4834,3.8401,0;-.8675,.4975,0;-2.5995,.4924,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;4.1869,2.3884,0;4.2779,3.0251,0;1.755,2.0087,0;2.262,1.6129,0;3.9672,3.7958,0;3.4628,4.1931,0;1.5328,3.4156,0;1.4447,2.7796,0;3.6756,1.7397,0;-2.2291,-1.0065,0;-1.2291,-1.0036,0;-1.7277,-1.505,0;2.5735,4.9545,0;1.6459,4.5808,0;1.9229,5.2314,0;2.8483,-1.7939,0;-.8689,.9975,0;

Duplicates CHEMBL104026_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p0.sdf

Formula	C₁₅H₂₀N₄O
MW	272.35
InChIKey	MTYDZYJFTBKHCA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.3414
PSA	61.02
MR	84.1044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.28198
PM7_Total_Energy_ev	-3152.20356
PM7_Electronic_Energy_ev	-22641.58911
PM7_Dipole_Debye	4.62162
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	308.76
PM7_COSMO_Volue_cubic_ang	335.92
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.5165049317147195
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILES	c1c2c(c[nH]c2cnc1NC(=O)C)C3CCN(CC3)C
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1cc(nc2)NC(=O)C
InChI	1/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)/f/h18H
InChI_3D	1S/C15H20N4O/c1-10(20)18-15-7-12-13(8-16-14(12)9-17-15)11-3-5-19(2)6-4-11/h7-9,11,16H,3-6H2,1-2H3,(H,17,18,20)
AuxInfo	1/1/N:14,15,9,10,11,12,1,3,2,8,13,4,5,6,7,17,16,19,18,20/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;;;;s9;s10;s5s9s10;s8;;s2d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;/rC:.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;;-1.732,-.005,0;3.8534,2.761,0;2.2441,2.1126,0;3.4778,3.6933,0;1.8685,3.045,0;3.2346,1.9753,0;-1.7291,-1.005,0;2.1097,4.7677,0;0,-1.0058,0;2.6938,-1.3184,0;2.4834,3.8401,0;-.8675,.4975,0;-2.5995,.4924,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;4.1869,2.3884,0;4.2779,3.0251,0;1.755,2.0087,0;2.262,1.6129,0;3.9672,3.7958,0;3.4628,4.1931,0;1.5328,3.4156,0;1.4447,2.7796,0;3.6756,1.7397,0;-2.2291,-1.0065,0;-1.2291,-1.0036,0;-1.7277,-1.505,0;2.5735,4.9545,0;1.6459,4.5808,0;1.9229,5.2314,0;2.8483,-1.7939,0;-.8689,.9975,0;
Duplicates	CHEMBL104026_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104026_p0.sdf