CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01359_p7 (1549)

Formula C₁₈H₃₀NO₂

MW 292.44

InChIKey KQXKVJAGOJTNJS-SIAIICGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 2.4458

PSA 46.07

MR 89.1152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.7078

PM7_Total_Energy_ev -3386.89962

PM7_Electronic_Energy_ev -28468.92967

PM7_Dipole_Debye 10.71041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.776

PM7_LUMO_Energy_ev -3.394

PM7_COSMO_Area_square_ang 328.76

PM7_COSMO_Volue_cubic_ang 401.08

PM7_Electron_Affinity_ev 3.394

PM7_Ionization_Energy_ev 11.776

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -7.585

PM7_Electronigativity_ev 7.585

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 6.863782510140778

OPENEYE_Name ~{tert}-butyl-[(2~{S})-3-(2-cyclopentylphenoxy)-2-hydroxy-propyl]ammonium

SMILES c1ccc(c(c1)C2CCCC2)OCC(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@H](COc1ccccc1C1CCCC1)C[NH2+]C(C)(C)C

InChI 1/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/fC18H30NO2/h19H/q+1

InChI_3D 1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:12,13,14,7,8,1,2,9,10,3,4,15,16,11,17,5,6,18,19,20,21/E:(1,2,3)(4,5)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5s9s10;;;;;;s15s16;s12s13s14;s15s18;s17;s6s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.784,1.56,0;3.9967,2.5388,0;2.7878,1.4576,0;3.1282,3.0433,0;2.3856,2.3732,0;-3.7321,.5463,0;-2.366,.9123,0;-4.0981,1.9123,0;-2.2321,3.1444,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.2321,1.4123,0;-2.7321,2.2783,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.281,1.5058,0;3.7824,1.06,0;4.2016,2.9949,0;4.4716,2.3824,0;2.8902,.9682,0;2.3117,1.3051,0;2.7567,3.378,0;3.4227,3.4474,0;2.0921,2.778,0;-3.299,.2963,0;-4.1651,.7963,0;-3.9821,.1133,0;-2.616,.4793,0;-2.116,1.3453,0;-1.933,.6623,0;-3.8481,2.3453,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-1.799,2.8944,0;-2.6651,3.3944,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,4.2604,0;-3.1651,2.5283,0;-1.4821,5.3094,0;-2.299,2.0283,0;

Duplicates DB01359_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p7.sdf

Formula	C₁₈H₃₀NO₂
MW	292.44
InChIKey	KQXKVJAGOJTNJS-SIAIICGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	2.4458
PSA	46.07
MR	89.1152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.7078
PM7_Total_Energy_ev	-3386.89962
PM7_Electronic_Energy_ev	-28468.92967
PM7_Dipole_Debye	10.71041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.776
PM7_LUMO_Energy_ev	-3.394
PM7_COSMO_Area_square_ang	328.76
PM7_COSMO_Volue_cubic_ang	401.08
PM7_Electron_Affinity_ev	3.394
PM7_Ionization_Energy_ev	11.776
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-7.585
PM7_Electronigativity_ev	7.585
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	6.863782510140778
OPENEYE_Name	~{tert}-butyl-[(2~{S})-3-(2-cyclopentylphenoxy)-2-hydroxy-propyl]ammonium
SMILES	c1ccc(c(c1)C2CCCC2)OCC(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@H](COc1ccccc1C1CCCC1)C[NH2+]C(C)(C)C
InChI	1/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/fC18H30NO2/h19H/q+1
InChI_3D	1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:12,13,14,7,8,1,2,9,10,3,4,15,16,11,17,5,6,18,19,20,21/E:(1,2,3)(4,5)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5s9s10;;;;;;s15s16;s12s13s14;s15s18;s17;s6s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.784,1.56,0;3.9967,2.5388,0;2.7878,1.4576,0;3.1282,3.0433,0;2.3856,2.3732,0;-3.7321,.5463,0;-2.366,.9123,0;-4.0981,1.9123,0;-2.2321,3.1444,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.2321,1.4123,0;-2.7321,2.2783,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.281,1.5058,0;3.7824,1.06,0;4.2016,2.9949,0;4.4716,2.3824,0;2.8902,.9682,0;2.3117,1.3051,0;2.7567,3.378,0;3.4227,3.4474,0;2.0921,2.778,0;-3.299,.2963,0;-4.1651,.7963,0;-3.9821,.1133,0;-2.616,.4793,0;-2.116,1.3453,0;-1.933,.6623,0;-3.8481,2.3453,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-1.799,2.8944,0;-2.6651,3.3944,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,4.2604,0;-3.1651,2.5283,0;-1.4821,5.3094,0;-2.299,2.0283,0;
Duplicates	DB01359_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p7.sdf