CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112439_s0_p7 (13642)

Formula C₂₂H₂₈NO₆

MW 402.47

InChIKey PVRHUQYRYRENEG-YSTQRHJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 1.8286

PSA 90.83

MR 108.986

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.62063

PM7_Total_Energy_ev -5031.04884

PM7_Electronic_Energy_ev -46297.19307

PM7_Dipole_Debye 8.78465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.379

PM7_LUMO_Energy_ev -3.266

PM7_COSMO_Area_square_ang 364.58

PM7_COSMO_Volue_cubic_ang 496.17

PM7_Electron_Affinity_ev 3.266

PM7_Ionization_Energy_ev 11.379

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -7.3225

PM7_Electronigativity_ev 7.3225

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 6.609023326759522

OPENEYE_Name [(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]-[(2~{R})-2-hydroxy-2-(4-methoxy-3-methoxycarbonyl-phenyl)ethyl]ammonium

SMILES c1cc2c(cc1CCC(C)[NH2+]CC(c3ccc(c(c3)C(=O)OC)OC)O)OCO2

Canonical_SMILES COC(=O)c1cc(ccc1OC)[C@H](C[NH2+][C@H](CCc1ccc2c(c1)OCO2)C)O

InChI 1/C22H27NO6/c1-14(4-5-15-6-8-20-21(10-15)29-13-28-20)23-12-18(24)16-7-9-19(26-2)17(11-16)22(25)27-3/h6-11,14,18,23-24H,4-5,12-13H2,1-3H3/p+1/fC22H28NO6/h23H/q+1

InChI_3D 1S/C22H27NO6/c1-14(4-5-15-6-8-20-21(10-15)29-13-28-20)23-12-18(24)16-7-9-19(26-2)17(11-16)22(25)27-3/h6-11,14,18,23-24H,4-5,12-13H2,1-3H3/p+1/t14-,18-/m0/s1

AuxInfo 1/1/N:15,16,17,19,18,1,2,3,4,6,5,20,14,22,9,8,7,21,12,10,11,13,23,27,24,28,29,25,26/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;;s9;s18;;s8s20;s15s19;s20s22;d13;s10s14;s11s14;s21;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s23;/rC:;-5.6008,.9475,0;.868,.5079,0;-6.1047,1.8174,0;-4.0995,1.8172,0;.868,-1.5037,0;-4.6033,2.687,0;-4.6008,.9519,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.6085,2.6915,0;-4.102,3.5522,0;3.2858,-.5036,0;-2.0948,-3.3748,0;-7.1097,3.5554,0;-2.6033,2.6839,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-3.5984,-.7788,0;-4.0996,.0865,0;-2.596,-2.5094,0;-3.0972,-1.6441,0;-4.6006,4.419,0;2.6938,.311,0;2.6938,-1.3184,0;-3.2343,.5877,0;-6.1097,3.5568,0;-3.102,3.5507,0;-.4337,.2487,0;-5.8496,.5138,0;.868,1.0079,0;-6.6047,1.8152,0;-3.5995,1.8171,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.6621,-3.1242,0;-2.5274,-3.6254,0;-1.8442,-3.8074,0;-7.109,3.0554,0;-7.1104,4.0554,0;-7.6097,3.5547,0;-2.1699,2.9332,0;-3.0367,2.4346,0;-2.354,2.2505,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-3.1657,-.5282,0;-4.0311,-1.0294,0;-4.5323,-.1641,0;-3.0286,-2.76,0;-2.6645,-1.3935,0;-2.8009,.3384,0;-3.5298,-1.8947,0;

Duplicates CHEMBL112439_s0_p7;CHEMBL1203099_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p7.sdf

Formula	C₂₂H₂₈NO₆
MW	402.47
InChIKey	PVRHUQYRYRENEG-YSTQRHJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	1.8286
PSA	90.83
MR	108.986
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.62063
PM7_Total_Energy_ev	-5031.04884
PM7_Electronic_Energy_ev	-46297.19307
PM7_Dipole_Debye	8.78465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.379
PM7_LUMO_Energy_ev	-3.266
PM7_COSMO_Area_square_ang	364.58
PM7_COSMO_Volue_cubic_ang	496.17
PM7_Electron_Affinity_ev	3.266
PM7_Ionization_Energy_ev	11.379
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-7.3225
PM7_Electronigativity_ev	7.3225
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	6.609023326759522
OPENEYE_Name	[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]-[(2~{R})-2-hydroxy-2-(4-methoxy-3-methoxycarbonyl-phenyl)ethyl]ammonium
SMILES	c1cc2c(cc1CCC(C)[NH2+]CC(c3ccc(c(c3)C(=O)OC)OC)O)OCO2
Canonical_SMILES	COC(=O)c1cc(ccc1OC)[C@H](C[NH2+][C@H](CCc1ccc2c(c1)OCO2)C)O
InChI	1/C22H27NO6/c1-14(4-5-15-6-8-20-21(10-15)29-13-28-20)23-12-18(24)16-7-9-19(26-2)17(11-16)22(25)27-3/h6-11,14,18,23-24H,4-5,12-13H2,1-3H3/p+1/fC22H28NO6/h23H/q+1
InChI_3D	1S/C22H27NO6/c1-14(4-5-15-6-8-20-21(10-15)29-13-28-20)23-12-18(24)16-7-9-19(26-2)17(11-16)22(25)27-3/h6-11,14,18,23-24H,4-5,12-13H2,1-3H3/p+1/t14-,18-/m0/s1
AuxInfo	1/1/N:15,16,17,19,18,1,2,3,4,6,5,20,14,22,9,8,7,21,12,10,11,13,23,27,24,28,29,25,26/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;;s9;s18;;s8s20;s15s19;s20s22;d13;s10s14;s11s14;s21;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s23;/rC:;-5.6008,.9475,0;.868,.5079,0;-6.1047,1.8174,0;-4.0995,1.8172,0;.868,-1.5037,0;-4.6033,2.687,0;-4.6008,.9519,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.6085,2.6915,0;-4.102,3.5522,0;3.2858,-.5036,0;-2.0948,-3.3748,0;-7.1097,3.5554,0;-2.6033,2.6839,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-3.5984,-.7788,0;-4.0996,.0865,0;-2.596,-2.5094,0;-3.0972,-1.6441,0;-4.6006,4.419,0;2.6938,.311,0;2.6938,-1.3184,0;-3.2343,.5877,0;-6.1097,3.5568,0;-3.102,3.5507,0;-.4337,.2487,0;-5.8496,.5138,0;.868,1.0079,0;-6.6047,1.8152,0;-3.5995,1.8171,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.6621,-3.1242,0;-2.5274,-3.6254,0;-1.8442,-3.8074,0;-7.109,3.0554,0;-7.1104,4.0554,0;-7.6097,3.5547,0;-2.1699,2.9332,0;-3.0367,2.4346,0;-2.354,2.2505,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-3.1657,-.5282,0;-4.0311,-1.0294,0;-4.5323,-.1641,0;-3.0286,-2.76,0;-2.6645,-1.3935,0;-2.8009,.3384,0;-3.5298,-1.8947,0;
Duplicates	CHEMBL112439_s0_p7;CHEMBL1203099_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p7.sdf