CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04050_t0 (4347)

Formula C₄H₇N

MW 69.11

InChIKey FFDKYFGBIQQMSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.08548

PSA 23.79

MR 22.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.05345

PM7_Total_Energy_ev -771.05314

PM7_Electronic_Energy_ev -2800.48457

PM7_Dipole_Debye 3.01074

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev 2.534

PM7_COSMO_Area_square_ang 125.16

PM7_COSMO_Volue_cubic_ang 109.69

PM7_Electron_Affinity_ev -2.534

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 13.875

PM7_Global_Hardness_ev 6.9375

PM7_Global_Softness_ev 0.14414414414414414

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.734375

PM7_Electrophilicity_ev 1.397536018018018

OPENEYE_Name 1-isocyanopropane

SMILES [C-]#[N+]CCC

Canonical_SMILES CCC[N]#C

InChI 1/C4H7N/c1-3-4-5-2/h3-4H2,1H3

InChI_3D 1S/C4H8N/c1-3-4-5-2/h2H,3-4H2,1H3

AuxInfo 1/0/N:2,1,3,4,5/CRV:2-1,5+1/rA:12nC-CCCN+HHHHHHH/rB:;s2;s3;t1s4;s2;s2;s2;s3;s3;s4;s4;/rC:;2,-2,0;2,-1,0;2,0,0;1,0,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1.5,-1,0;2.5,-1,0;2,.5,0;2.5,0,0;

Duplicates DB04050_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t0.sdf

Formula	C₄H₇N
MW	69.11
InChIKey	FFDKYFGBIQQMSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.08548
PSA	23.79
MR	22.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.05345
PM7_Total_Energy_ev	-771.05314
PM7_Electronic_Energy_ev	-2800.48457
PM7_Dipole_Debye	3.01074
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	2.534
PM7_COSMO_Area_square_ang	125.16
PM7_COSMO_Volue_cubic_ang	109.69
PM7_Electron_Affinity_ev	-2.534
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	13.875
PM7_Global_Hardness_ev	6.9375
PM7_Global_Softness_ev	0.14414414414414414
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.734375
PM7_Electrophilicity_ev	1.397536018018018
OPENEYE_Name	1-isocyanopropane
SMILES	[C-]#[N+]CCC
Canonical_SMILES	CCC[N]#C
InChI	1/C4H7N/c1-3-4-5-2/h3-4H2,1H3
InChI_3D	1S/C4H8N/c1-3-4-5-2/h2H,3-4H2,1H3
AuxInfo	1/0/N:2,1,3,4,5/CRV:2-1,5+1/rA:12nC-CCCN+HHHHHHH/rB:;s2;s3;t1s4;s2;s2;s2;s3;s3;s4;s4;/rC:;2,-2,0;2,-1,0;2,0,0;1,0,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1.5,-1,0;2.5,-1,0;2,.5,0;2.5,0,0;
Duplicates	DB04050_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04050_t0.sdf