CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112445_s0_p7 (13648)

Formula C₂₁H₂₆NO₆

MW 388.44

InChIKey YJEDQPSGANOHKM-USGFHWPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 1.5256

PSA 101.83

MR 104.517

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.02285

PM7_Total_Energy_ev -4881.26754

PM7_Electronic_Energy_ev -40484.09143

PM7_Dipole_Debye 15.86182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 393.19

PM7_COSMO_Volue_cubic_ang 476.8

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -7.321

PM7_Electronigativity_ev 7.321

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 7.140559685584866

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

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

Canonical_SMILES COC(=O)c1cc(ccc1O)[C@H](C[NH2+][C@H](CCc1ccc2c(c1)OCO2)C)O

InChI 1/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3/p+1/fC21H26NO6/h22H/q+1

InChI_3D 1S/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3/p+1/t13-,18-/m0/s1

AuxInfo 1/1/N:15,16,18,17,1,2,4,3,6,5,19,14,21,9,8,7,12,20,10,11,13,22,26,27,23,28,24,25/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;s9;s17;;s8s19;s15s18;s19s21;d13;s10s14;s11s14;s12;s20;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s27;s22;/rC:;-1.0924,-6.836,0;.868,.5079,0;-.5886,-7.7059,0;.4089,-5.9664,0;.868,-1.5037,0;.9127,-6.8363,0;-.5911,-5.9707,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.4165,-7.7104,0;1.9127,-6.8319,0;3.2858,-.5036,0;-3.4613,-3.0107,0;3.4089,-5.9594,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.5935,-4.2401,0;-1.0923,-5.1054,0;-2.596,-2.5094,0;-2.0948,-3.3748,0;2.4165,-7.6957,0;2.6938,.311,0;2.6938,-1.3184,0;.9177,-8.5757,0;-1.9577,-5.6066,0;2.4089,-5.9637,0;-.4337,.2487,0;-1.5924,-6.836,0;.868,1.0079,0;-.8393,-8.1385,0;.6577,-5.5327,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.2107,-3.4433,0;-3.7119,-2.578,0;-3.894,-3.2613,0;3.4068,-5.4594,0;3.4111,-6.4594,0;3.9089,-5.9572,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.0262,-4.4907,0;-1.1609,-3.9895,0;-.6597,-4.8548,0;-2.8466,-2.0768,0;-2.5274,-3.6254,0;.6683,-9.0091,0;-2.391,-5.3572,0;-1.6621,-3.1242,0;

Duplicates CHEMBL112445_s0_p7;CHEMBL1203122_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p7.sdf

Formula	C₂₁H₂₆NO₆
MW	388.44
InChIKey	YJEDQPSGANOHKM-USGFHWPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	1.5256
PSA	101.83
MR	104.517
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.02285
PM7_Total_Energy_ev	-4881.26754
PM7_Electronic_Energy_ev	-40484.09143
PM7_Dipole_Debye	15.86182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	393.19
PM7_COSMO_Volue_cubic_ang	476.8
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-7.321
PM7_Electronigativity_ev	7.321
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	7.140559685584866
OPENEYE_Name	[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]-[(2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxycarbonyl-phenyl)ethyl]ammonium
SMILES	c1cc2c(cc1CCC(C)[NH2+]CC(c3ccc(c(c3)C(=O)OC)O)O)OCO2
Canonical_SMILES	COC(=O)c1cc(ccc1O)[C@H](C[NH2+][C@H](CCc1ccc2c(c1)OCO2)C)O
InChI	1/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3/p+1/fC21H26NO6/h22H/q+1
InChI_3D	1S/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3/p+1/t13-,18-/m0/s1
AuxInfo	1/1/N:15,16,18,17,1,2,4,3,6,5,19,14,21,9,8,7,12,20,10,11,13,22,26,27,23,28,24,25/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;s9;s17;;s8s19;s15s18;s19s21;d13;s10s14;s11s14;s12;s20;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s27;s22;/rC:;-1.0924,-6.836,0;.868,.5079,0;-.5886,-7.7059,0;.4089,-5.9664,0;.868,-1.5037,0;.9127,-6.8363,0;-.5911,-5.9707,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.4165,-7.7104,0;1.9127,-6.8319,0;3.2858,-.5036,0;-3.4613,-3.0107,0;3.4089,-5.9594,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.5935,-4.2401,0;-1.0923,-5.1054,0;-2.596,-2.5094,0;-2.0948,-3.3748,0;2.4165,-7.6957,0;2.6938,.311,0;2.6938,-1.3184,0;.9177,-8.5757,0;-1.9577,-5.6066,0;2.4089,-5.9637,0;-.4337,.2487,0;-1.5924,-6.836,0;.868,1.0079,0;-.8393,-8.1385,0;.6577,-5.5327,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.2107,-3.4433,0;-3.7119,-2.578,0;-3.894,-3.2613,0;3.4068,-5.4594,0;3.4111,-6.4594,0;3.9089,-5.9572,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.0262,-4.4907,0;-1.1609,-3.9895,0;-.6597,-4.8548,0;-2.8466,-2.0768,0;-2.5274,-3.6254,0;.6683,-9.0091,0;-2.391,-5.3572,0;-1.6621,-3.1242,0;
Duplicates	CHEMBL112445_s0_p7;CHEMBL1203122_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p7.sdf