CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112439_s0_p0 (13641)

Formula C₂₂H₂₇NO₆

MW 401.46

InChIKey PVRHUQYRYRENEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.2457

PSA 86.25

MR 107.728

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.82893

PM7_Total_Energy_ev -5023.05718

PM7_Electronic_Energy_ev -41864.423

PM7_Dipole_Debye 4.46906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 419.68

PM7_COSMO_Volue_cubic_ang 496.98

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 2.814971887550201

OPENEYE_Name methyl 5-[(1~{R})-2-[[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]amino]-1-hydroxy-ethyl]-2-methoxy-benzoate

SMILES c1cc2c(cc1CCC(C)NCC(c3ccc(c(c3)C(=O)OC)OC)O)OCO2

Canonical_SMILES COC(=O)c1cc(ccc1OC)[C@H](CN[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

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/t14-,18-/m0/s1

AuxInfo 1/0/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/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.4675,-4.4791,0;.868,.5079,0;5.3388,-4.9804,0;3.6022,-5.9828,0;.868,-1.5037,0;4.4734,-6.4842,0;3.6037,-4.9828,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;5.3461,-5.9856,0;4.4718,-7.4842,0;3.2858,-.5036,0;-.0107,-4.4789,0;7.0782,-5.9831,0;3.6035,-8.9829,0;-1.5143,-1.8829,0;-1.0131,-2.7482,0;1.2202,-3.6111,0;2.0869,-4.1099,0;-.5119,-3.6136,0;.3534,-3.1124,0;5.3371,-7.9856,0;2.6938,.311,0;2.6938,-1.3184,0;1.5881,-4.9767,0;6.2128,-6.4843,0;3.605,-7.9829,0;-.4337,.2487,0;4.4661,-3.9791,0;.868,1.0079,0;5.7707,-4.7286,0;3.1691,-6.2328,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.4433,-4.7295,0;.422,-4.2283,0;.2399,-4.9116,0;6.8276,-5.5505,0;7.3288,-6.4158,0;7.5108,-5.7325,0;3.1035,-8.9821,0;4.1035,-8.9836,0;3.6027,-9.4829,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;-1.4458,-2.9989,0;-.5804,-2.4976,0;.9708,-4.0445,0;1.4696,-3.1778,0;2.3363,-3.6766,0;-.9446,-3.8642,0;.3527,-2.6124,0;1.8387,-5.4093,0;

Duplicates CHEMBL112439_s0_p0;CHEMBL1203099_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p0.sdf

Formula	C₂₂H₂₇NO₆
MW	401.46
InChIKey	PVRHUQYRYRENEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.2457
PSA	86.25
MR	107.728
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.82893
PM7_Total_Energy_ev	-5023.05718
PM7_Electronic_Energy_ev	-41864.423
PM7_Dipole_Debye	4.46906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	419.68
PM7_COSMO_Volue_cubic_ang	496.98
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	2.814971887550201
OPENEYE_Name	methyl 5-[(1~{R})-2-[[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]amino]-1-hydroxy-ethyl]-2-methoxy-benzoate
SMILES	c1cc2c(cc1CCC(C)NCC(c3ccc(c(c3)C(=O)OC)OC)O)OCO2
Canonical_SMILES	COC(=O)c1cc(ccc1OC)[C@H](CN[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
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/t14-,18-/m0/s1
AuxInfo	1/0/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/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.4675,-4.4791,0;.868,.5079,0;5.3388,-4.9804,0;3.6022,-5.9828,0;.868,-1.5037,0;4.4734,-6.4842,0;3.6037,-4.9828,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;5.3461,-5.9856,0;4.4718,-7.4842,0;3.2858,-.5036,0;-.0107,-4.4789,0;7.0782,-5.9831,0;3.6035,-8.9829,0;-1.5143,-1.8829,0;-1.0131,-2.7482,0;1.2202,-3.6111,0;2.0869,-4.1099,0;-.5119,-3.6136,0;.3534,-3.1124,0;5.3371,-7.9856,0;2.6938,.311,0;2.6938,-1.3184,0;1.5881,-4.9767,0;6.2128,-6.4843,0;3.605,-7.9829,0;-.4337,.2487,0;4.4661,-3.9791,0;.868,1.0079,0;5.7707,-4.7286,0;3.1691,-6.2328,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.4433,-4.7295,0;.422,-4.2283,0;.2399,-4.9116,0;6.8276,-5.5505,0;7.3288,-6.4158,0;7.5108,-5.7325,0;3.1035,-8.9821,0;4.1035,-8.9836,0;3.6027,-9.4829,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;-1.4458,-2.9989,0;-.5804,-2.4976,0;.9708,-4.0445,0;1.4696,-3.1778,0;2.3363,-3.6766,0;-.9446,-3.8642,0;.3527,-2.6124,0;1.8387,-5.4093,0;
Duplicates	CHEMBL112439_s0_p0;CHEMBL1203099_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112439_s0_p0.sdf