CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02203 (2458)

Formula C₄H₇NO

MW 85.11

InChIKey MWFMGBPGAXYFAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.28088

PSA 44.02

MR 22.2908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.38069

PM7_Total_Energy_ev -1067.09233

PM7_Electronic_Energy_ev -4031.25079

PM7_Dipole_Debye 4.97189

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.362

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 128.64

PM7_COSMO_Volue_cubic_ang 118.29

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 11.362

PM7_Energy_Gap_ev 12.132

PM7_Global_Hardness_ev 6.066

PM7_Global_Softness_ev 0.16485328058028353

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.5165

PM7_Electrophilicity_ev 2.311870755028025

OPENEYE_Name 2-hydroxy-2-methyl-propanenitrile

SMILES C(#N)C(C)(C)O

Canonical_SMILES N#CC(O)(C)C

InChI 1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

InChI_3D 1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

AuxInfo 1/0/N:2,3,1,4,5,6/E:(1,2)/rA:13nCCCCNOHHHHHHH/rB:;;s1s2s3;t1;s4;s2;s2;s2;s3;s3;s3;s6;/rC:;1,1,0;1,-1,0;1,0,0;-1,0,0;2,0,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;2.25,.433,0;

Duplicates DB02203

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02203.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02203.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02203.sdf

Formula	C₄H₇NO
MW	85.11
InChIKey	MWFMGBPGAXYFAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.28088
PSA	44.02
MR	22.2908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.38069
PM7_Total_Energy_ev	-1067.09233
PM7_Electronic_Energy_ev	-4031.25079
PM7_Dipole_Debye	4.97189
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.362
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	128.64
PM7_COSMO_Volue_cubic_ang	118.29
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	11.362
PM7_Energy_Gap_ev	12.132
PM7_Global_Hardness_ev	6.066
PM7_Global_Softness_ev	0.16485328058028353
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.5165
PM7_Electrophilicity_ev	2.311870755028025
OPENEYE_Name	2-hydroxy-2-methyl-propanenitrile
SMILES	C(#N)C(C)(C)O
Canonical_SMILES	N#CC(O)(C)C
InChI	1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
InChI_3D	1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
AuxInfo	1/0/N:2,3,1,4,5,6/E:(1,2)/rA:13nCCCCNOHHHHHHH/rB:;;s1s2s3;t1;s4;s2;s2;s2;s3;s3;s3;s6;/rC:;1,1,0;1,-1,0;1,0,0;-1,0,0;2,0,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;2.25,.433,0;
Duplicates	DB02203
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02203.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02203.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02203.sdf