CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01359_p0 (1548)

Formula C₁₈H₂₉NO₂

MW 291.43

InChIKey KQXKVJAGOJTNJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.8629

PSA 41.49

MR 87.8575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.47838

PM7_Total_Energy_ev -3379.37951

PM7_Electronic_Energy_ev -27187.46581

PM7_Dipole_Debye 3.18131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 341.26

PM7_COSMO_Volue_cubic_ang 403.14

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 2.009824518722234

OPENEYE_Name (2~{S})-1-(~{tert}-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol

SMILES c1ccc(c(c1)C2CCCC2)OCC(CNC(C)(C)C)O

Canonical_SMILES O[C@H](COc1ccccc1C1CCCC1)CNC(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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4641,7.0104,0;-4.4641,6.0104,0;-2.4641,6.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;-3.4641,5.0104,0;-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;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,5.5104,0;-2.4641,6.5104,0;-1.9641,6.0104,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-.7321,4.8764,0;

Duplicates DB01359_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p0.sdf

Formula	C₁₈H₂₉NO₂
MW	291.43
InChIKey	KQXKVJAGOJTNJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.8629
PSA	41.49
MR	87.8575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.47838
PM7_Total_Energy_ev	-3379.37951
PM7_Electronic_Energy_ev	-27187.46581
PM7_Dipole_Debye	3.18131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	341.26
PM7_COSMO_Volue_cubic_ang	403.14
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	2.009824518722234
OPENEYE_Name	(2~{S})-1-(~{tert}-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
SMILES	c1ccc(c(c1)C2CCCC2)OCC(CNC(C)(C)C)O
Canonical_SMILES	O[C@H](COc1ccccc1C1CCCC1)CNC(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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4641,7.0104,0;-4.4641,6.0104,0;-2.4641,6.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;-3.4641,5.0104,0;-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;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,5.5104,0;-2.4641,6.5104,0;-1.9641,6.0104,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-.7321,4.8764,0;
Duplicates	DB01359_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01359_p0.sdf