CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100814_p0 (859)

Formula C₁₆H₁₉N₃O

MW 269.35

InChIKey CXTACPPURJQEFA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.8561

PSA 48.13

MR 86.6274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.30878

PM7_Total_Energy_ev -3075.16523

PM7_Electronic_Energy_ev -22186.69575

PM7_Dipole_Debye 4.954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.044

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 305.98

PM7_COSMO_Volue_cubic_ang 335.01

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.044

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.1245

PM7_Electronigativity_ev 4.1245

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.1701110154356424

OPENEYE_Name ~{N}-[3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indol-5-yl]acetamide

SMILES c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)NC(=O)C

Canonical_SMILES CN1CCC=C(C1)c1c[nH]c2c1cc(cc2)NC(=O)C

InChI 1/C16H19N3O/c1-11(20)18-13-5-6-16-14(8-13)15(9-17-16)12-4-3-7-19(2)10-12/h4-6,8-9,17H,3,7,10H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C16H19N3O/c1-11(20)18-13-5-6-16-14(8-13)15(9-17-16)12-4-3-7-19(2)10-12/h4-6,8-9,17H,3,7,10H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:15,16,12,9,2,1,14,3,4,13,11,10,8,5,6,7,17,19,18,20/F:m/rA:39cCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;;s9;s10;s12;s11;;s4s7;s13s14s16;s8s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8639,-1.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;-1.7292,-2.0025,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates CHEMBL100814_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p0.sdf

Formula	C₁₆H₁₉N₃O
MW	269.35
InChIKey	CXTACPPURJQEFA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.8561
PSA	48.13
MR	86.6274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.30878
PM7_Total_Energy_ev	-3075.16523
PM7_Electronic_Energy_ev	-22186.69575
PM7_Dipole_Debye	4.954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.044
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	305.98
PM7_COSMO_Volue_cubic_ang	335.01
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.044
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.1245
PM7_Electronigativity_ev	4.1245
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.1701110154356424
OPENEYE_Name	~{N}-[3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indol-5-yl]acetamide
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)NC(=O)C
Canonical_SMILES	CN1CCC=C(C1)c1c[nH]c2c1cc(cc2)NC(=O)C
InChI	1/C16H19N3O/c1-11(20)18-13-5-6-16-14(8-13)15(9-17-16)12-4-3-7-19(2)10-12/h4-6,8-9,17H,3,7,10H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C16H19N3O/c1-11(20)18-13-5-6-16-14(8-13)15(9-17-16)12-4-3-7-19(2)10-12/h4-6,8-9,17H,3,7,10H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:15,16,12,9,2,1,14,3,4,13,11,10,8,5,6,7,17,19,18,20/F:m/rA:39cCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;;s9;s10;s12;s11;;s4s7;s13s14s16;s8s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8639,-1.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;-1.7292,-2.0025,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	CHEMBL100814_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p0.sdf