CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183735 (98514)

Formula C₇H₁₄N₂O

MW 142.2

InChIKey RCFKQVLHWYOSFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 1.8718

PSA 32.67

MR 45.198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.93377

PM7_Total_Energy_ev -1714.51297

PM7_Electronic_Energy_ev -9525.26468

PM7_Dipole_Debye 4.11121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 176.02

PM7_COSMO_Volue_cubic_ang 187.26

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 2.253015894039735

OPENEYE_Name 1-nitrosoazocane

SMILES C1CCCN(CCC1)N=O

Canonical_SMILES O=NN1CCCCCCC1

InChI 1/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2

InChI_3D 1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(6,7)/rA:24nCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;s6s7s8;d8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.3977,3.3501,0;1.0151,2.4262,0;.7889,4.1434,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;

Duplicates ChEBI183735

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183735.sdf

Formula	C₇H₁₄N₂O
MW	142.2
InChIKey	RCFKQVLHWYOSFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	1.8718
PSA	32.67
MR	45.198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.93377
PM7_Total_Energy_ev	-1714.51297
PM7_Electronic_Energy_ev	-9525.26468
PM7_Dipole_Debye	4.11121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	176.02
PM7_COSMO_Volue_cubic_ang	187.26
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	2.253015894039735
OPENEYE_Name	1-nitrosoazocane
SMILES	C1CCCN(CCC1)N=O
Canonical_SMILES	O=NN1CCCCCCC1
InChI	1/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2
InChI_3D	1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(6,7)/rA:24nCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;s6s7s8;d8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.3977,3.3501,0;1.0151,2.4262,0;.7889,4.1434,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;
Duplicates	ChEBI183735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183735.sdf