CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111532_s0_p7 (12572)

Formula C₂₁H₂₉N₂O

MW 325.47

InChIKey SPMVURQMVHUPOT-RZJHFNTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 2.9505

PSA 50.69

MR 102.977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.15116

PM7_Total_Energy_ev -3633.03477

PM7_Electronic_Energy_ev -30249.06288

PM7_Dipole_Debye 4.74116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.784

PM7_LUMO_Energy_ev -3.365

PM7_COSMO_Area_square_ang 374.32

PM7_COSMO_Volue_cubic_ang 432.55

PM7_Electron_Affinity_ev 3.365

PM7_Ionization_Energy_ev 10.784

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -7.0745

PM7_Electronigativity_ev 7.0745

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 6.745996798759941

OPENEYE_Name (~{R})-2-(4-aminophenyl)ethyl-[(2~{S})-5-hydroxytetralin-2-yl]-propyl-ammonium

SMILES c1cc2c(c(c1)O)CCC(C2)[NH+](CCc3ccc(cc3)N)CCC

Canonical_SMILES CCC[N@@H+]([C@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)N

InChI 1/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3/p+1/fC21H29N2O/h23H/q+1

InChI_3D 1S/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:17,19,1,2,7,3,4,5,6,15,14,18,21,20,13,10,8,11,16,9,12,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;s9;s14;s13s15;;s10;s17;s18;s19;s11;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/rC:0,1.0057,0;.8679,1.5135,0;7.0619,.6407,0;7.6554,2.271,0;8.0064,.2968,0;8.6,1.9272,0;;1.7358,1.0057,0;1.7371,0,0;6.8912,1.6261,0;8.7803,.9383,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;9.7199,.5962,0;4.0722,2.6523,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;6.6784,.3199,0;7.5679,2.7633,0;8.0918,-.1958,0;8.9821,2.2497,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;6.1225,2.438,0;5.7804,1.4983,0;5.2262,4.3606,0;4.2865,4.7027,0;5.1829,2.7801,0;4.8408,1.8404,0;4.8841,3.4209,0;3.9444,3.763,0;9.8067,.1038,0;10.103,.9176,0;1.3005,-1.7479,0;3.6023,2.8234,0;

Duplicates CHEMBL111532_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p7.sdf

Formula	C₂₁H₂₉N₂O
MW	325.47
InChIKey	SPMVURQMVHUPOT-RZJHFNTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	2.9505
PSA	50.69
MR	102.977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.15116
PM7_Total_Energy_ev	-3633.03477
PM7_Electronic_Energy_ev	-30249.06288
PM7_Dipole_Debye	4.74116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.784
PM7_LUMO_Energy_ev	-3.365
PM7_COSMO_Area_square_ang	374.32
PM7_COSMO_Volue_cubic_ang	432.55
PM7_Electron_Affinity_ev	3.365
PM7_Ionization_Energy_ev	10.784
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-7.0745
PM7_Electronigativity_ev	7.0745
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	6.745996798759941
OPENEYE_Name	(~{R})-2-(4-aminophenyl)ethyl-[(2~{S})-5-hydroxytetralin-2-yl]-propyl-ammonium
SMILES	c1cc2c(c(c1)O)CCC(C2)[NH+](CCc3ccc(cc3)N)CCC
Canonical_SMILES	CCC[N@@H+]([C@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)N
InChI	1/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3/p+1/fC21H29N2O/h23H/q+1
InChI_3D	1S/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:17,19,1,2,7,3,4,5,6,15,14,18,21,20,13,10,8,11,16,9,12,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;s9;s14;s13s15;;s10;s17;s18;s19;s11;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/rC:0,1.0057,0;.8679,1.5135,0;7.0619,.6407,0;7.6554,2.271,0;8.0064,.2968,0;8.6,1.9272,0;;1.7358,1.0057,0;1.7371,0,0;6.8912,1.6261,0;8.7803,.9383,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;9.7199,.5962,0;4.0722,2.6523,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;6.6784,.3199,0;7.5679,2.7633,0;8.0918,-.1958,0;8.9821,2.2497,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;6.1225,2.438,0;5.7804,1.4983,0;5.2262,4.3606,0;4.2865,4.7027,0;5.1829,2.7801,0;4.8408,1.8404,0;4.8841,3.4209,0;3.9444,3.763,0;9.8067,.1038,0;10.103,.9176,0;1.3005,-1.7479,0;3.6023,2.8234,0;
Duplicates	CHEMBL111532_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111532_s0_p7.sdf