CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100153_p7 (168)

Formula C₂₂H₂₉N₂O₂

MW 353.48

InChIKey ZPHPTCALWOGDCA-ZJEYRHSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.458

PSA 42.77

MR 111.624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.96125

PM7_Total_Energy_ev -4050.57866

PM7_Electronic_Energy_ev -34607.18873

PM7_Dipole_Debye 20.51126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.533

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 389.91

PM7_COSMO_Volue_cubic_ang 452.62

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 11.533

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -7.6255

PM7_Electronigativity_ev 7.6255

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 7.440595041586692

OPENEYE_Name 4-~{tert}-butyl-2-methoxy-~{N}-[(2~{R})-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]benzamide

SMILES c1cc2c(c(c1)NC(=O)c3ccc(cc3OC)C(C)(C)C)CC[NH+](C2)C

Canonical_SMILES COc1cc(ccc1C(=O)Nc1cccc2c1CC[N@H+](C2)C)C(C)(C)C

InChI 1/C22H28N2O2/c1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19/h6-10,13H,11-12,14H2,1-5H3,(H,23,25)/p+1/fC22H29N2O2/h23-24H/q+1

InChI_3D 1S/C22H28N2O2/c1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19/h6-10,13H,11-12,14H2,1-5H3,(H,23,25)/p+1

AuxInfo 1/1/N:17,18,19,20,21,1,3,5,4,2,14,16,6,15,8,10,9,7,11,12,13,22,24,23,25,26/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;d8;s4d6;d5s9;s6d7;s7;s9;s8;s14;;;;;;s10s17s18s19;s15s16s20;s11s13;d13;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s23;/rC:0,1.0089,0;-.8633,-4.2512,0;.8707,1.5185,0;-.8623,-5.2512,0;;.8728,-5.2544,0;.0082,-3.7502,0;1.7414,1.0089,0;1.7371,0,0;.0013,-5.7554,0;.8707,-.4993,0;.8806,-4.2493,0;.0071,-2.7502,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.9955,-7.5087,0;-1.0045,-7.502,0;-.0078,-8.5054,0;4.0927,2.6424,0;2.6127,-4.2526,0;-.0045,-7.5054,0;3.4848,1.0014,0;.8726,-2.2493,0;-.8595,-2.2512,0;1.7476,-3.7509,0;-.4338,1.2576,0;-1.2962,-4.001,0;.8707,2.0185,0;-1.2958,-5.5004,0;-.4326,-.2506,0;1.3046,-5.5065,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;.9972,-7.0087,0;.9938,-8.0087,0;1.4955,-7.5104,0;-1.0061,-8.002,0;-1.0028,-7.002,0;-1.5045,-7.5004,0;.4922,-8.507,0;-.5078,-8.5037,0;-.0095,-9.0054,0;4.5615,2.4687,0;3.6238,2.8161,0;4.2664,3.1113,0;2.8635,-3.82,0;3.0452,-4.5034,0;2.3619,-4.6851,0;1.3059,-2.4988,0;3.9768,.9121,0;

Duplicates CHEMBL100153_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100153_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100153_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100153_p7.sdf

Formula	C₂₂H₂₉N₂O₂
MW	353.48
InChIKey	ZPHPTCALWOGDCA-ZJEYRHSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.458
PSA	42.77
MR	111.624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.96125
PM7_Total_Energy_ev	-4050.57866
PM7_Electronic_Energy_ev	-34607.18873
PM7_Dipole_Debye	20.51126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.533
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	389.91
PM7_COSMO_Volue_cubic_ang	452.62
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	11.533
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-7.6255
PM7_Electronigativity_ev	7.6255
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	7.440595041586692
OPENEYE_Name	4-~{tert}-butyl-2-methoxy-~{N}-[(2~{R})-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]benzamide
SMILES	c1cc2c(c(c1)NC(=O)c3ccc(cc3OC)C(C)(C)C)CC[NH+](C2)C
Canonical_SMILES	COc1cc(ccc1C(=O)Nc1cccc2c1CC[N@H+](C2)C)C(C)(C)C
InChI	1/C22H28N2O2/c1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19/h6-10,13H,11-12,14H2,1-5H3,(H,23,25)/p+1/fC22H29N2O2/h23-24H/q+1
InChI_3D	1S/C22H28N2O2/c1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19/h6-10,13H,11-12,14H2,1-5H3,(H,23,25)/p+1
AuxInfo	1/1/N:17,18,19,20,21,1,3,5,4,2,14,16,6,15,8,10,9,7,11,12,13,22,24,23,25,26/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;d8;s4d6;d5s9;s6d7;s7;s9;s8;s14;;;;;;s10s17s18s19;s15s16s20;s11s13;d13;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s23;/rC:0,1.0089,0;-.8633,-4.2512,0;.8707,1.5185,0;-.8623,-5.2512,0;;.8728,-5.2544,0;.0082,-3.7502,0;1.7414,1.0089,0;1.7371,0,0;.0013,-5.7554,0;.8707,-.4993,0;.8806,-4.2493,0;.0071,-2.7502,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.9955,-7.5087,0;-1.0045,-7.502,0;-.0078,-8.5054,0;4.0927,2.6424,0;2.6127,-4.2526,0;-.0045,-7.5054,0;3.4848,1.0014,0;.8726,-2.2493,0;-.8595,-2.2512,0;1.7476,-3.7509,0;-.4338,1.2576,0;-1.2962,-4.001,0;.8707,2.0185,0;-1.2958,-5.5004,0;-.4326,-.2506,0;1.3046,-5.5065,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;.9972,-7.0087,0;.9938,-8.0087,0;1.4955,-7.5104,0;-1.0061,-8.002,0;-1.0028,-7.002,0;-1.5045,-7.5004,0;.4922,-8.507,0;-.5078,-8.5037,0;-.0095,-9.0054,0;4.5615,2.4687,0;3.6238,2.8161,0;4.2664,3.1113,0;2.8635,-3.82,0;3.0452,-4.5034,0;2.3619,-4.6851,0;1.3059,-2.4988,0;3.9768,.9121,0;
Duplicates	CHEMBL100153_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100153_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100153_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100153_p7.sdf