CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08941_p7 (8558)

Formula C₁₈H₂₄NO₃

MW 302.39

InChIKey BMUKKTUHUDJSNZ-NNUKGEJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 1.845

PSA 66.3

MR 88.7002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.42669

PM7_Total_Energy_ev -3600.23452

PM7_Electronic_Energy_ev -26229.09424

PM7_Dipole_Debye 2.71402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.585

PM7_LUMO_Energy_ev -3.676

PM7_COSMO_Area_square_ang 348.91

PM7_COSMO_Volue_cubic_ang 390.87

PM7_Electron_Affinity_ev 3.676

PM7_Ionization_Energy_ev 11.585

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -7.6305

PM7_Electronigativity_ev 7.6305

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 7.361806833986598

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

SMILES c1ccc(cc1)OCC(C)[NH2+]C(C)C(c2ccc(cc2)O)O

Canonical_SMILES C[C@@H]([NH2+][C@@H]([C@H](c1ccc(cc1)O)O)C)COc1ccccc1

InChI 1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/p+1/fC18H24NO3/h19H/q+1

InChI_3D 1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/p+1/t13-,14-,18-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,6,7,4,5,8,9,15,17,18,10,11,12,16,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;;;s10;s13s15;s14s16;s17s18;s11;s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.3287,6.2399,0;-2.4612,7.7425,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1992,6.7425,0;-3.3317,8.2451,0;-2.4641,6.7425,0;-4.2052,7.7477,0;0,2.0104,0;-2.2321,3.1444,0;.134,5.2425,0;-.866,3.5104,0;-1.5981,6.2425,0;-1.7321,4.0104,0;-.7321,5.7425,0;-1.2321,4.8764,0;-5.0712,8.2477,0;-1.0981,7.1085,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.328,5.7399,0;-2.0278,7.9918,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6315,6.4912,0;-3.3303,8.7451,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;.384,5.6755,0;-.116,4.8094,0;.567,4.9925,0;-.616,3.9434,0;-1.116,3.0774,0;-1.8481,5.8094,0;-2.1651,4.2604,0;-.4821,6.1755,0;-1.6651,5.1264,0;-5.5042,7.9977,0;-.5981,7.1085,0;-.799,4.6264,0;

Duplicates DB08941_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p7.sdf

Formula	C₁₈H₂₄NO₃
MW	302.39
InChIKey	BMUKKTUHUDJSNZ-NNUKGEJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	1.845
PSA	66.3
MR	88.7002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.42669
PM7_Total_Energy_ev	-3600.23452
PM7_Electronic_Energy_ev	-26229.09424
PM7_Dipole_Debye	2.71402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.585
PM7_LUMO_Energy_ev	-3.676
PM7_COSMO_Area_square_ang	348.91
PM7_COSMO_Volue_cubic_ang	390.87
PM7_Electron_Affinity_ev	3.676
PM7_Ionization_Energy_ev	11.585
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-7.6305
PM7_Electronigativity_ev	7.6305
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	7.361806833986598
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-[(1~{R})-1-methyl-2-phenoxy-ethyl]ammonium
SMILES	c1ccc(cc1)OCC(C)[NH2+]C(C)C(c2ccc(cc2)O)O
Canonical_SMILES	C[C@@H]([NH2+][C@@H]([C@H](c1ccc(cc1)O)O)C)COc1ccccc1
InChI	1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/p+1/fC18H24NO3/h19H/q+1
InChI_3D	1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/p+1/t13-,14-,18-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,6,7,4,5,8,9,15,17,18,10,11,12,16,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;;;s10;s13s15;s14s16;s17s18;s11;s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.3287,6.2399,0;-2.4612,7.7425,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1992,6.7425,0;-3.3317,8.2451,0;-2.4641,6.7425,0;-4.2052,7.7477,0;0,2.0104,0;-2.2321,3.1444,0;.134,5.2425,0;-.866,3.5104,0;-1.5981,6.2425,0;-1.7321,4.0104,0;-.7321,5.7425,0;-1.2321,4.8764,0;-5.0712,8.2477,0;-1.0981,7.1085,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.328,5.7399,0;-2.0278,7.9918,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6315,6.4912,0;-3.3303,8.7451,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;.384,5.6755,0;-.116,4.8094,0;.567,4.9925,0;-.616,3.9434,0;-1.116,3.0774,0;-1.8481,5.8094,0;-2.1651,4.2604,0;-.4821,6.1755,0;-1.6651,5.1264,0;-5.5042,7.9977,0;-.5981,7.1085,0;-.799,4.6264,0;
Duplicates	DB08941_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p7.sdf