CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07573_p0 (7035)

Formula C₁₅H₂₃NO₃

MW 265.35

InChIKey HVMGGHDPXHODHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.3132

PSA 41.93

MR 78.6518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.84363

PM7_Total_Energy_ev -3224.46103

PM7_Electronic_Energy_ev -23230.36781

PM7_Dipole_Debye 2.23651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 307.56

PM7_COSMO_Volue_cubic_ang 345.47

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -4.0595

PM7_Electronigativity_ev 4.0595

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 1.8328929206984763

OPENEYE_Name (2~{S})-1-(2,5-dimethylphenoxy)-3-morpholino-propan-2-ol

SMILES c1cc(c(cc1C)OCC(CN2CCOCC2)O)C

Canonical_SMILES O[C@@H](CN1CCOCC1)COc1cc(C)ccc1C

InChI 1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3

InChI_3D 1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:11,12,1,2,7,8,9,10,3,13,14,4,5,15,6,16,18,17,19/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;;;s13s14;s7s8s13;s9s10;s15;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/rC:3.4746,-6.0027,0;2.61,-6.5052,0;2.607,-4.5001,0;3.4775,-5.0027,0;1.7395,-6.0026,0;1.7335,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3442,-4.5039,0;.8749,-6.5052,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;1.8675,-2.4975,0;.8675,-4.4975,0;3.9076,-6.2527,0;2.6107,-7.0052,0;2.6084,-4.0001,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.0949,-4.0706,0;4.5936,-4.9373,0;4.7776,-4.2546,0;1.1262,-6.9375,0;.6236,-6.0729,0;.4426,-6.7565,0;1.3675,-1.4975,0;.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;

Duplicates DB07573_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p0.sdf

Formula	C₁₅H₂₃NO₃
MW	265.35
InChIKey	HVMGGHDPXHODHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.3132
PSA	41.93
MR	78.6518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.84363
PM7_Total_Energy_ev	-3224.46103
PM7_Electronic_Energy_ev	-23230.36781
PM7_Dipole_Debye	2.23651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	307.56
PM7_COSMO_Volue_cubic_ang	345.47
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-4.0595
PM7_Electronigativity_ev	4.0595
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	1.8328929206984763
OPENEYE_Name	(2~{S})-1-(2,5-dimethylphenoxy)-3-morpholino-propan-2-ol
SMILES	c1cc(c(cc1C)OCC(CN2CCOCC2)O)C
Canonical_SMILES	O[C@@H](CN1CCOCC1)COc1cc(C)ccc1C
InChI	1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChI_3D	1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:11,12,1,2,7,8,9,10,3,13,14,4,5,15,6,16,18,17,19/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;;;s13s14;s7s8s13;s9s10;s15;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/rC:3.4746,-6.0027,0;2.61,-6.5052,0;2.607,-4.5001,0;3.4775,-5.0027,0;1.7395,-6.0026,0;1.7335,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3442,-4.5039,0;.8749,-6.5052,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;1.8675,-2.4975,0;.8675,-4.4975,0;3.9076,-6.2527,0;2.6107,-7.0052,0;2.6084,-4.0001,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.0949,-4.0706,0;4.5936,-4.9373,0;4.7776,-4.2546,0;1.1262,-6.9375,0;.6236,-6.0729,0;.4426,-6.7565,0;1.3675,-1.4975,0;.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;
Duplicates	DB07573_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p0.sdf