CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12080_p0 (9812)

Formula C₂₁H₂₇NO₅

MW 373.45

InChIKey VMMYRRFPMAGXNP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.1175

PSA 99.02

MR 104.112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.30676

PM7_Total_Energy_ev -4606.69927

PM7_Electronic_Energy_ev -35052.05017

PM7_Dipole_Debye 2.11321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 415.89

PM7_COSMO_Volue_cubic_ang 466.31

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 2.2428149014084506

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

SMILES c1cc(ccc1C(C(C)NCCc2cc(c(cc2C)OCC(=O)O)C)O)O

Canonical_SMILES OC(=O)COc1cc(C)c(cc1C)CCN[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/h24H

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)/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:15,14,16,1,2,3,4,17,19,5,6,18,10,9,21,7,8,11,12,13,20,22,24,25,23,26,27/E:(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4627,-2.9975,0;-4.4657,-5.0026,0;;-3.5981,-3.5,0;-5.3332,-3.5001,0;-3.5952,-4.5,0;0,2.0104,0;-5.3391,-4.5052,0;-6.2052,-7.0052,0;-6.1977,-2.9975,0;-2.7284,-4.9988,0;-2,-1,0;-2.7321,-3,0;-6.2052,-6.0052,0;-1.866,-2.5,0;0,-1,0;-1,-1,0;-1,-2,0;-7.0712,-7.5052,0;0,3.0104,0;-5.3391,-7.5052,0;1,-1,0;-6.2052,-5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4619,-2.4975,0;-4.4642,-5.5026,0;-5.9465,-2.5652,0;-6.449,-3.4298,0;-6.63,-2.7462,0;-2.9778,-5.4321,0;-2.4791,-4.5654,0;-2.295,-5.2481,0;-2,-.5,0;-2,-1.5,0;-2.5,-1,0;-2.9821,-2.567,0;-2.4821,-3.433,0;-6.7052,-6.0052,0;-5.7052,-6.0052,0;-2.116,-2.067,0;-1.616,-2.933,0;0,-1.5,0;-1,-.5,0;-.567,-2.25,0;-.433,3.2604,0;-5.3391,-8.0052,0;1.25,-1.433,0;

Duplicates DB12080_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p0.sdf

Formula	C₂₁H₂₇NO₅
MW	373.45
InChIKey	VMMYRRFPMAGXNP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.1175
PSA	99.02
MR	104.112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.30676
PM7_Total_Energy_ev	-4606.69927
PM7_Electronic_Energy_ev	-35052.05017
PM7_Dipole_Debye	2.11321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	415.89
PM7_COSMO_Volue_cubic_ang	466.31
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	2.2428149014084506
OPENEYE_Name	2-[4-[2-[[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]-2,5-dimethyl-phenoxy]acetic acid
SMILES	c1cc(ccc1C(C(C)NCCc2cc(c(cc2C)OCC(=O)O)C)O)O
Canonical_SMILES	OC(=O)COc1cc(C)c(cc1C)CCN[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/h24H
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)/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:15,14,16,1,2,3,4,17,19,5,6,18,10,9,21,7,8,11,12,13,20,22,24,25,23,26,27/E:(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4627,-2.9975,0;-4.4657,-5.0026,0;;-3.5981,-3.5,0;-5.3332,-3.5001,0;-3.5952,-4.5,0;0,2.0104,0;-5.3391,-4.5052,0;-6.2052,-7.0052,0;-6.1977,-2.9975,0;-2.7284,-4.9988,0;-2,-1,0;-2.7321,-3,0;-6.2052,-6.0052,0;-1.866,-2.5,0;0,-1,0;-1,-1,0;-1,-2,0;-7.0712,-7.5052,0;0,3.0104,0;-5.3391,-7.5052,0;1,-1,0;-6.2052,-5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4619,-2.4975,0;-4.4642,-5.5026,0;-5.9465,-2.5652,0;-6.449,-3.4298,0;-6.63,-2.7462,0;-2.9778,-5.4321,0;-2.4791,-4.5654,0;-2.295,-5.2481,0;-2,-.5,0;-2,-1.5,0;-2.5,-1,0;-2.9821,-2.567,0;-2.4821,-3.433,0;-6.7052,-6.0052,0;-5.7052,-6.0052,0;-2.116,-2.067,0;-1.616,-2.933,0;0,-1.5,0;-1,-.5,0;-.567,-2.25,0;-.433,3.2604,0;-5.3391,-8.0052,0;1.25,-1.433,0;
Duplicates	DB12080_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12080_p0.sdf