CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03241_p7 (3519)

Formula C₆H₁₄NO

MW 116.18

InChIKey TZJGKUCHNFFHGN-NMUYMVPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP -0.014

PSA 44.71

MR 35.1211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.76502

PM7_Total_Energy_ev -1400.8198

PM7_Electronic_Energy_ev -6783.21248

PM7_Dipole_Debye 8.23133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.698

PM7_LUMO_Energy_ev -4.422

PM7_COSMO_Area_square_ang 173.51

PM7_COSMO_Volue_cubic_ang 167.9

PM7_Electron_Affinity_ev 4.422

PM7_Ionization_Energy_ev 14.698

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -9.56

PM7_Electronigativity_ev 9.56

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 8.893888672635267

OPENEYE_Name [(1~{S})-1-formylpentyl]ammonium

SMILES C(=O)C(CCCC)[NH3+]

Canonical_SMILES CCCC[C@H]([NH3+])C=O

InChI 1/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/p+1/fC6H14NO/h7H/q+1

InChI_3D 1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/F:m/rA:22cCCCCCCN+OHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03241_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p7.sdf

Formula	C₆H₁₄NO
MW	116.18
InChIKey	TZJGKUCHNFFHGN-NMUYMVPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	-0.014
PSA	44.71
MR	35.1211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.76502
PM7_Total_Energy_ev	-1400.8198
PM7_Electronic_Energy_ev	-6783.21248
PM7_Dipole_Debye	8.23133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.698
PM7_LUMO_Energy_ev	-4.422
PM7_COSMO_Area_square_ang	173.51
PM7_COSMO_Volue_cubic_ang	167.9
PM7_Electron_Affinity_ev	4.422
PM7_Ionization_Energy_ev	14.698
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-9.56
PM7_Electronigativity_ev	9.56
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	8.893888672635267
OPENEYE_Name	[(1~{S})-1-formylpentyl]ammonium
SMILES	C(=O)C(CCCC)[NH3+]
Canonical_SMILES	CCCC[C@H]([NH3+])C=O
InChI	1/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/p+1/fC6H14NO/h7H/q+1
InChI_3D	1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/F:m/rA:22cCCCCCCN+OHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03241_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p7.sdf