CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04654_p0 (4968)

Formula C₉H₁₇NO

MW 155.24

InChIKey HADYAKDSDIXWOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.684

PSA 29.1

MR 50.1797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.07135

PM7_Total_Energy_ev -1816.6015

PM7_Electronic_Energy_ev -10287.24801

PM7_Dipole_Debye 2.43619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev 0.59

PM7_COSMO_Area_square_ang 209.59

PM7_COSMO_Volue_cubic_ang 215.37

PM7_Electron_Affinity_ev -0.59

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 9.524

PM7_Global_Hardness_ev 4.762

PM7_Global_Softness_ev 0.20999580008399832

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -1.1905

PM7_Electrophilicity_ev 1.8275497690046199

OPENEYE_Name 4-(4-piperidyl)butanal

SMILES C(=O)CCCC1CCNCC1

Canonical_SMILES O=CCCCC1CCNCC1

InChI 1/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2

InChI_3D 1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2

AuxInfo 1/0/N:9,7,8,2,3,4,5,1,6,10,11/E:(4,5)(6,7)/rA:28nCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1;s6;s7s8;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;/rC:3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;2.7068,-4.581,0;3.5422,-3.5553,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;0,2.5104,0;

Duplicates DB04654_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p0.sdf

Formula	C₉H₁₇NO
MW	155.24
InChIKey	HADYAKDSDIXWOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.684
PSA	29.1
MR	50.1797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.07135
PM7_Total_Energy_ev	-1816.6015
PM7_Electronic_Energy_ev	-10287.24801
PM7_Dipole_Debye	2.43619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	0.59
PM7_COSMO_Area_square_ang	209.59
PM7_COSMO_Volue_cubic_ang	215.37
PM7_Electron_Affinity_ev	-0.59
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	9.524
PM7_Global_Hardness_ev	4.762
PM7_Global_Softness_ev	0.20999580008399832
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-1.1905
PM7_Electrophilicity_ev	1.8275497690046199
OPENEYE_Name	4-(4-piperidyl)butanal
SMILES	C(=O)CCCC1CCNCC1
Canonical_SMILES	O=CCCCC1CCNCC1
InChI	1/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
InChI_3D	1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
AuxInfo	1/0/N:9,7,8,2,3,4,5,1,6,10,11/E:(4,5)(6,7)/rA:28nCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1;s6;s7s8;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;/rC:3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;2.7068,-4.581,0;3.5422,-3.5553,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;0,2.5104,0;
Duplicates	DB04654_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p0.sdf