CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01214_s0_p7 (1422)

Formula C₁₇H₂₈NO₄

MW 310.41

InChIKey BQIPXWYNLPYNHW-OXAFMFAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 1.2486

PSA 72.37

MR 88.5872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.39289

PM7_Total_Energy_ev -3827.92954

PM7_Electronic_Energy_ev -30116.07428

PM7_Dipole_Debye 15.42714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.422

PM7_LUMO_Energy_ev -3.527

PM7_COSMO_Area_square_ang 351.29

PM7_COSMO_Volue_cubic_ang 409.81

PM7_Electron_Affinity_ev 3.527

PM7_Ionization_Energy_ev 11.422

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -7.4745

PM7_Electronigativity_ev 7.4745

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 7.076396485117162

OPENEYE_Name [(2~{S})-3-(4-acetoxy-2,3,5-trimethyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1c(c(c(c(c1OCC(C[NH2+]C(C)C)O)C)C)OC(=O)C)C

Canonical_SMILES CC([NH2+]C[C@@H](COc1cc(C)c(c(c1C)C)OC(=O)C)O)C

InChI 1/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1/fC17H28NO4/h18H/q+1

InChI_3D 1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:12,13,8,9,10,11,1,14,15,16,2,3,4,7,17,5,6,18,19,20,22,21/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s2;s3;s4;s7;;;;;s12s13;s14s15;s14s16;d7;s17;s6s7;s5s15;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-.866,5.2604,0;-1.0981,-5.0981,0;.634,-4.0981,0;-1.2321,-2.866,0;-.866,-1.5,0;-.2321,-4.5981,0;-1.7321,-2,0;-.7321,-3.7321,0;-1.7321,3.7604,0;-2.2321,-1.134,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;-1.3481,-4.6651,0;-.8481,-5.5311,0;-1.5311,-5.3481,0;.384,-3.6651,0;.884,-4.5311,0;1.067,-3.8481,0;-.799,-2.616,0;-1.6651,-3.116,0;-.616,-1.933,0;-1.116,-1.067,0;.0179,-5.0311,0;-2.1651,-2.25,0;-.299,-3.4821,0;-2.7321,-1.134,0;-1.1651,-3.9821,0;

Duplicates DB01214_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p7.sdf

Formula	C₁₇H₂₈NO₄
MW	310.41
InChIKey	BQIPXWYNLPYNHW-OXAFMFAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	1.2486
PSA	72.37
MR	88.5872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.39289
PM7_Total_Energy_ev	-3827.92954
PM7_Electronic_Energy_ev	-30116.07428
PM7_Dipole_Debye	15.42714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.422
PM7_LUMO_Energy_ev	-3.527
PM7_COSMO_Area_square_ang	351.29
PM7_COSMO_Volue_cubic_ang	409.81
PM7_Electron_Affinity_ev	3.527
PM7_Ionization_Energy_ev	11.422
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-7.4745
PM7_Electronigativity_ev	7.4745
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	7.076396485117162
OPENEYE_Name	[(2~{S})-3-(4-acetoxy-2,3,5-trimethyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1c(c(c(c(c1OCC(C[NH2+]C(C)C)O)C)C)OC(=O)C)C
Canonical_SMILES	CC([NH2+]C[C@@H](COc1cc(C)c(c(c1C)C)OC(=O)C)O)C
InChI	1/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1/fC17H28NO4/h18H/q+1
InChI_3D	1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:12,13,8,9,10,11,1,14,15,16,2,3,4,7,17,5,6,18,19,20,22,21/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s2;s3;s4;s7;;;;;s12s13;s14s15;s14s16;d7;s17;s6s7;s5s15;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-.866,5.2604,0;-1.0981,-5.0981,0;.634,-4.0981,0;-1.2321,-2.866,0;-.866,-1.5,0;-.2321,-4.5981,0;-1.7321,-2,0;-.7321,-3.7321,0;-1.7321,3.7604,0;-2.2321,-1.134,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;-1.3481,-4.6651,0;-.8481,-5.5311,0;-1.5311,-5.3481,0;.384,-3.6651,0;.884,-4.5311,0;1.067,-3.8481,0;-.799,-2.616,0;-1.6651,-3.116,0;-.616,-1.933,0;-1.116,-1.067,0;.0179,-5.0311,0;-2.1651,-2.25,0;-.299,-3.4821,0;-2.7321,-1.134,0;-1.1651,-3.9821,0;
Duplicates	DB01214_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p7.sdf