CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04654_p7 (4969)

Formula C₉H₁₈NO

MW 156.25

InChIKey HADYAKDSDIXWOF-KXBMQJCFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.8982

PSA 33.68

MR 51.1424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.80308

PM7_Total_Energy_ev -1823.77208

PM7_Electronic_Energy_ev -10571.82639

PM7_Dipole_Debye 14.71063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.347

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 211.98

PM7_COSMO_Volue_cubic_ang 218.89

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 12.347

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -8.09

PM7_Electronigativity_ev 8.09

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 7.687115339440921

OPENEYE_Name 4-piperidin-1-ium-4-ylbutanal

SMILES C(=O)CCCC1CC[NH2+]CC1

Canonical_SMILES O=CCCCC1CC[NH2+]CC1

InChI 1/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2/p+1/fC9H18NO/h10H/q+1

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

AuxInfo 1/1/N:9,7,8,2,3,4,5,1,6,10,11/E:(4,5)(6,7)/F:m/E:m/rA:29nCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB04654_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p7.sdf

Formula	C₉H₁₈NO
MW	156.25
InChIKey	HADYAKDSDIXWOF-KXBMQJCFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.8982
PSA	33.68
MR	51.1424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.80308
PM7_Total_Energy_ev	-1823.77208
PM7_Electronic_Energy_ev	-10571.82639
PM7_Dipole_Debye	14.71063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.347
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	211.98
PM7_COSMO_Volue_cubic_ang	218.89
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	12.347
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-8.09
PM7_Electronigativity_ev	8.09
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	7.687115339440921
OPENEYE_Name	4-piperidin-1-ium-4-ylbutanal
SMILES	C(=O)CCCC1CC[NH2+]CC1
Canonical_SMILES	O=CCCCC1CC[NH2+]CC1
InChI	1/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2/p+1/fC9H18NO/h10H/q+1
InChI_3D	1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2/p+1
AuxInfo	1/1/N:9,7,8,2,3,4,5,1,6,10,11/E:(4,5)(6,7)/F:m/E:m/rA:29nCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB04654_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04654_p7.sdf