CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09345_p0 (8964)

Formula C₁₇H₂₇NO₃

MW 293.41

InChIKey DQKXQSGTHWVTAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.9045

PSA 30.93

MR 88.471

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.4457

PM7_Total_Energy_ev -3523.94459

PM7_Electronic_Energy_ev -25361.11664

PM7_Dipole_Debye 1.53969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 356.37

PM7_COSMO_Volue_cubic_ang 381.17

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.0775

PM7_Electronigativity_ev 4.0775

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 1.9650166942441791

OPENEYE_Name 4-[3-(4-butoxyphenoxy)propyl]morpholine

SMILES c1cc(ccc1OCCCC)OCCCN2CCOCC2

Canonical_SMILES CCCCOc1ccc(cc1)OCCCN1CCOCC1

InChI 1/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3

InChI_3D 1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3

AuxInfo 1/0/N:11,12,13,14,1,2,3,4,15,7,8,16,17,9,10,5,6,18,19,20,21/E:(5,6)(7,8)(10,11)(14,15)/rA:48nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s11;s12;;s14;s13;s14;s7s8s15;s9s10;s5s16;s6s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;-1.7396,-6.0027,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.0697,-4.5027,0;-5.2037,-5.0027,0;-4.3377,-5.5027,0;.8675,-2.4975,0;.8675,-1.4975,0;-3.4716,-6.0027,0;.8675,-3.4975,0;.8675,-.4975,0;.8675,1.5129,0;-2.6056,-6.5027,0;.8675,-4.4975,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;.4278,-6.2539,0;-.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;-5.8197,-4.0697,0;-6.3197,-4.9357,0;-6.5027,-4.2527,0;-5.4537,-5.4357,0;-4.9537,-4.5697,0;-4.5877,-5.9357,0;-4.0877,-5.0697,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-3.7216,-6.4357,0;-3.2216,-5.5697,0;1.3675,-3.4975,0;.3675,-3.4975,0;

Duplicates DB09345_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p0.sdf

Formula	C₁₇H₂₇NO₃
MW	293.41
InChIKey	DQKXQSGTHWVTAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.9045
PSA	30.93
MR	88.471
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.4457
PM7_Total_Energy_ev	-3523.94459
PM7_Electronic_Energy_ev	-25361.11664
PM7_Dipole_Debye	1.53969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	356.37
PM7_COSMO_Volue_cubic_ang	381.17
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.0775
PM7_Electronigativity_ev	4.0775
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	1.9650166942441791
OPENEYE_Name	4-[3-(4-butoxyphenoxy)propyl]morpholine
SMILES	c1cc(ccc1OCCCC)OCCCN2CCOCC2
Canonical_SMILES	CCCCOc1ccc(cc1)OCCCN1CCOCC1
InChI	1/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3
InChI_3D	1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3
AuxInfo	1/0/N:11,12,13,14,1,2,3,4,15,7,8,16,17,9,10,5,6,18,19,20,21/E:(5,6)(7,8)(10,11)(14,15)/rA:48nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s11;s12;;s14;s13;s14;s7s8s15;s9s10;s5s16;s6s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;-1.7396,-6.0027,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.0697,-4.5027,0;-5.2037,-5.0027,0;-4.3377,-5.5027,0;.8675,-2.4975,0;.8675,-1.4975,0;-3.4716,-6.0027,0;.8675,-3.4975,0;.8675,-.4975,0;.8675,1.5129,0;-2.6056,-6.5027,0;.8675,-4.4975,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;.4278,-6.2539,0;-.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;-5.8197,-4.0697,0;-6.3197,-4.9357,0;-6.5027,-4.2527,0;-5.4537,-5.4357,0;-4.9537,-4.5697,0;-4.5877,-5.9357,0;-4.0877,-5.0697,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-3.7216,-6.4357,0;-3.2216,-5.5697,0;1.3675,-3.4975,0;.3675,-3.4975,0;
Duplicates	DB09345_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p0.sdf