CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04021_p0 (4320)

Formula C₁₅H₃₀N₂O₂

MW 270.41

InChIKey UXVBAZRPAJEAHR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 11

Chiral_Centers 2

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 2.67

logP 3.1469

PSA 41.57

MR 83.3917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.78484

PM7_Total_Energy_ev -3211.41142

PM7_Electronic_Energy_ev -22644.75935

PM7_Dipole_Debye 3.13885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev 1.28

PM7_COSMO_Area_square_ang 354.01

PM7_COSMO_Volue_cubic_ang 375.64

PM7_Electron_Affinity_ev -1.28

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 10.099

PM7_Global_Hardness_ev 5.0495

PM7_Global_Softness_ev 0.19803940984255866

PM7_Chemical_Potential_ev -3.7695

PM7_Electronigativity_ev 3.7695

PM7_Back_Donation_Energy_ev -1.262375

PM7_Electrophilicity_ev 1.406983884543024

OPENEYE_Name ~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]octyl]formamide

SMILES C(=O)NCCCCCCCCN1CC(OC(C1)C)C

Canonical_SMILES O=CNCCCCCCCCN1C[C@H](C)O[C@@H](C1)C

InChI 1/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+

AuxInfo 1/1/N:6,7,9,8,11,10,13,12,15,14,2,3,1,4,5,17,16,18,19/E:(1,2)(11,12)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;;s8;s8;s9;s10;s11;s12;s13;s2s3s14;s1s15;d1;s4s5;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:.0015,-9.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;.8675,-4.4975,0;.8675,-5.4975,0;.8675,-3.4975,0;.8675,-6.4975,0;.8675,-2.4975,0;.8675,-7.4975,0;.8675,-1.4975,0;.8675,-8.4975,0;.8675,-.4975,0;.8675,-9.4975,0;-.8645,-9.4975,0;.8675,1.5129,0;.0015,-10.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;.3675,-4.4975,0;1.3675,-4.4975,0;1.3675,-5.4975,0;.3675,-5.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;1.3675,-6.4975,0;.3675,-6.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;1.3675,-7.4975,0;.3675,-7.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-8.4975,0;.3675,-8.4975,0;1.3005,-9.7475,0;

Duplicates DB04021_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p0.sdf

Formula	C₁₅H₃₀N₂O₂
MW	270.41
InChIKey	UXVBAZRPAJEAHR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	11
Chiral_Centers	2
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	2.67
logP	3.1469
PSA	41.57
MR	83.3917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.78484
PM7_Total_Energy_ev	-3211.41142
PM7_Electronic_Energy_ev	-22644.75935
PM7_Dipole_Debye	3.13885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	1.28
PM7_COSMO_Area_square_ang	354.01
PM7_COSMO_Volue_cubic_ang	375.64
PM7_Electron_Affinity_ev	-1.28
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	10.099
PM7_Global_Hardness_ev	5.0495
PM7_Global_Softness_ev	0.19803940984255866
PM7_Chemical_Potential_ev	-3.7695
PM7_Electronigativity_ev	3.7695
PM7_Back_Donation_Energy_ev	-1.262375
PM7_Electrophilicity_ev	1.406983884543024
OPENEYE_Name	~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]octyl]formamide
SMILES	C(=O)NCCCCCCCCN1CC(OC(C1)C)C
Canonical_SMILES	O=CNCCCCCCCCN1C[C@H](C)O[C@@H](C1)C
InChI	1/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+
AuxInfo	1/1/N:6,7,9,8,11,10,13,12,15,14,2,3,1,4,5,17,16,18,19/E:(1,2)(11,12)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;;s8;s8;s9;s10;s11;s12;s13;s2s3s14;s1s15;d1;s4s5;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:.0015,-9.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;.8675,-4.4975,0;.8675,-5.4975,0;.8675,-3.4975,0;.8675,-6.4975,0;.8675,-2.4975,0;.8675,-7.4975,0;.8675,-1.4975,0;.8675,-8.4975,0;.8675,-.4975,0;.8675,-9.4975,0;-.8645,-9.4975,0;.8675,1.5129,0;.0015,-10.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;.3675,-4.4975,0;1.3675,-4.4975,0;1.3675,-5.4975,0;.3675,-5.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;1.3675,-6.4975,0;.3675,-6.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;1.3675,-7.4975,0;.3675,-7.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-8.4975,0;.3675,-8.4975,0;1.3005,-9.7475,0;
Duplicates	DB04021_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p0.sdf