CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100814_p7 (860)

Formula C₁₆H₂₀N₃O

MW 270.35

InChIKey CXTACPPURJQEFA-OGFUHJRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.0703

PSA 49.33

MR 87.5901

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.46239

PM7_Total_Energy_ev -3082.85114

PM7_Electronic_Energy_ev -22860.11459

PM7_Dipole_Debye 8.39794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.932

PM7_LUMO_Energy_ev -3.491

PM7_COSMO_Area_square_ang 304.06

PM7_COSMO_Volue_cubic_ang 343.1

PM7_Electron_Affinity_ev 3.491

PM7_Ionization_Energy_ev 10.932

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -7.2115

PM7_Electronigativity_ev 7.2115

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 6.989078383281817

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

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)NC(=O)C

Canonical_SMILES C[N@@H+]1CCC=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)/p+1/fC16H20N3O/h18-19H/q+1

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)/p+1

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:40cCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;3.9806,-1.473,0;3.0028,-1.2636,0;-.8639,-1.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;-1.7292,-2.0025,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;-1.2987,-.2519,0;2.1423,-3.0382,0;

Duplicates CHEMBL100814_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p7.sdf

Formula	C₁₆H₂₀N₃O
MW	270.35
InChIKey	CXTACPPURJQEFA-OGFUHJRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.0703
PSA	49.33
MR	87.5901
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.46239
PM7_Total_Energy_ev	-3082.85114
PM7_Electronic_Energy_ev	-22860.11459
PM7_Dipole_Debye	8.39794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.932
PM7_LUMO_Energy_ev	-3.491
PM7_COSMO_Area_square_ang	304.06
PM7_COSMO_Volue_cubic_ang	343.1
PM7_Electron_Affinity_ev	3.491
PM7_Ionization_Energy_ev	10.932
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-7.2115
PM7_Electronigativity_ev	7.2115
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	6.989078383281817
OPENEYE_Name	~{N}-[3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indol-5-yl]acetamide
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)NC(=O)C
Canonical_SMILES	C[N@@H+]1CCC=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)/p+1/fC16H20N3O/h18-19H/q+1
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)/p+1
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:40cCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;3.9806,-1.473,0;3.0028,-1.2636,0;-.8639,-1.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;-1.7292,-2.0025,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;-1.2987,-.2519,0;2.1423,-3.0382,0;
Duplicates	CHEMBL100814_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100814_p7.sdf