CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12080_p7 (9813)

Formula C₂₁H₂₇NO₅

MW 373.45

InChIKey VMMYRRFPMAGXNP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.7004

PSA 103.6

MR 105.37

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.66019

PM7_Total_Energy_ev -4606.0106

PM7_Electronic_Energy_ev -39858.82466

PM7_Dipole_Debye 8.87306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 365.2

PM7_COSMO_Volue_cubic_ang 462.23

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.229057692307692

OPENEYE_Name 2-[4-[2-[[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonio]ethyl]-2,5-dimethyl-phenoxy]acetate

SMILES c1cc(ccc1C(C(C)[NH2+]CCc2cc(c(cc2C)OCC(=O)[O-])C)O)O

Canonical_SMILES OC(=O)COc1cc(C)c(cc1C)CC[NH2+][C@H]([C@@H](c1ccc(cc1)O)O)C

InChI 1/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/f/h22H

InChI_3D 1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/p+1/t15-,21-/m0/s1

AuxInfo 1/1/N:15,14,16,1,2,3,4,17,19,5,6,18,10,9,21,7,8,11,12,13,20,22,24,23,25,26,27/E:(4,5)(6,7)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s3d4;s6d9;;s9;s10;;s8;s13;s17;s7;s16s20;s19s21;d13;s11;s13;s20;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s26;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4975,-1.1325,0;-5.5027,-2.8675,0;;-4,-2,0;-5.5027,-1.1325,0;-4.4975,-2.8675,0;0,2.0104,0;-6.0104,-2,0;-8.0104,-3.7321,0;-6.0001,-.265,0;-3.9962,-3.7328,0;0,-3,0;-3,-2,0;-7.5104,-2.866,0;-2,-2,0;0,-1,0;0,-2,0;-1,-2,0;-9.0104,-3.7321,0;0,3.0104,0;-7.5104,-4.5981,0;1,-1,0;-7.0104,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2469,-.6999,0;-5.7514,-3.3012,0;-5.5664,-.0163,0;-6.4339,-.5137,0;-6.2489,.1687,0;-4.4289,-3.9834,0;-3.5636,-3.4822,0;-3.7456,-4.1654,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-3,-2.5,0;-3,-1.5,0;-7.9434,-2.616,0;-7.0774,-3.116,0;-2,-2.5,0;-2,-1.5,0;-.5,-1,0;.5,-2,0;-1,-1.5,0;-.433,3.2604,0;1.25,-1.433,0;-1,-2.5,0;

Duplicates DB12080_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p7.sdf

Formula	C₂₁H₂₇NO₅
MW	373.45
InChIKey	VMMYRRFPMAGXNP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.7004
PSA	103.6
MR	105.37
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.66019
PM7_Total_Energy_ev	-4606.0106
PM7_Electronic_Energy_ev	-39858.82466
PM7_Dipole_Debye	8.87306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	365.2
PM7_COSMO_Volue_cubic_ang	462.23
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.229057692307692
OPENEYE_Name	2-[4-[2-[[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonio]ethyl]-2,5-dimethyl-phenoxy]acetate
SMILES	c1cc(ccc1C(C(C)[NH2+]CCc2cc(c(cc2C)OCC(=O)[O-])C)O)O
Canonical_SMILES	OC(=O)COc1cc(C)c(cc1C)CC[NH2+][C@H]([C@@H](c1ccc(cc1)O)O)C
InChI	1/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/f/h22H
InChI_3D	1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/p+1/t15-,21-/m0/s1
AuxInfo	1/1/N:15,14,16,1,2,3,4,17,19,5,6,18,10,9,21,7,8,11,12,13,20,22,24,23,25,26,27/E:(4,5)(6,7)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s3d4;s6d9;;s9;s10;;s8;s13;s17;s7;s16s20;s19s21;d13;s11;s13;s20;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s26;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4975,-1.1325,0;-5.5027,-2.8675,0;;-4,-2,0;-5.5027,-1.1325,0;-4.4975,-2.8675,0;0,2.0104,0;-6.0104,-2,0;-8.0104,-3.7321,0;-6.0001,-.265,0;-3.9962,-3.7328,0;0,-3,0;-3,-2,0;-7.5104,-2.866,0;-2,-2,0;0,-1,0;0,-2,0;-1,-2,0;-9.0104,-3.7321,0;0,3.0104,0;-7.5104,-4.5981,0;1,-1,0;-7.0104,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2469,-.6999,0;-5.7514,-3.3012,0;-5.5664,-.0163,0;-6.4339,-.5137,0;-6.2489,.1687,0;-4.4289,-3.9834,0;-3.5636,-3.4822,0;-3.7456,-4.1654,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-3,-2.5,0;-3,-1.5,0;-7.9434,-2.616,0;-7.0774,-3.116,0;-2,-2.5,0;-2,-1.5,0;-.5,-1,0;.5,-2,0;-1,-1.5,0;-.433,3.2604,0;1.25,-1.433,0;-1,-2.5,0;
Duplicates	DB12080_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p7.sdf