CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111864 (12956)

Formula C₈H₁₆N₂O

MW 156.23

InChIKey UFRORYJOZHLIFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 0.9824

PSA 44.95

MR 51.1638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.91399

PM7_Total_Energy_ev -1863.71431

PM7_Electronic_Energy_ev -10276.99471

PM7_Dipole_Debye 4.65616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.789

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 214.22

PM7_COSMO_Volue_cubic_ang 219.31

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 10.789

PM7_Energy_Gap_ev 10.2

PM7_Global_Hardness_ev 5.1

PM7_Global_Softness_ev 0.19607843137254902

PM7_Chemical_Potential_ev -5.689

PM7_Electronigativity_ev 5.689

PM7_Back_Donation_Energy_ev -1.275

PM7_Electrophilicity_ev 3.173011862745098

OPENEYE_Name 2-(3-pentyldiazirin-3-yl)ethanol

SMILES C1(N=N1)(CCCCC)CCO

Canonical_SMILES CCCCC[C@]1(CCO)N=N1

InChI 1/C8H16N2O/c1-2-3-4-5-8(6-7-11)9-10-8/h11H,2-7H2,1H3

InChI_3D 1S/C8H16N2O/c1-2-3-4-5-8(6-7-11)9-10-8/h11H,2-7H2,1H3

AuxInfo 1/0/N:2,5,7,6,3,4,8,1,9,10,11/E:(9,10)/rA:27nCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5s6;s4;s1;s1d9;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;5.4047,1.9627,0;1.6449,.5973,0;.1733,-.9849,0;4.4647,1.6214,0;2.5848,.9387,0;3.5248,1.28,0;.3466,-1.9697,0;-1,0,0;-.5,.8682,0;.5199,-2.9546,0;5.5753,1.4927,0;5.234,2.4327,0;5.8746,2.1334,0;1.4742,1.0673,0;1.8156,.1274,0;.6657,-.8982,0;-.3191,-1.0715,0;4.294,2.0913,0;4.6354,1.1514,0;2.4142,1.4087,0;2.7555,.4687,0;3.3541,1.75,0;3.6954,.8101,0;.839,-1.8831,0;-.1459,-2.0564,0;.9897,-3.1258,0;

Duplicates CHEMBL111864

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111864.sdf

Formula	C₈H₁₆N₂O
MW	156.23
InChIKey	UFRORYJOZHLIFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	0.9824
PSA	44.95
MR	51.1638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.91399
PM7_Total_Energy_ev	-1863.71431
PM7_Electronic_Energy_ev	-10276.99471
PM7_Dipole_Debye	4.65616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.789
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	214.22
PM7_COSMO_Volue_cubic_ang	219.31
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	10.789
PM7_Energy_Gap_ev	10.2
PM7_Global_Hardness_ev	5.1
PM7_Global_Softness_ev	0.19607843137254902
PM7_Chemical_Potential_ev	-5.689
PM7_Electronigativity_ev	5.689
PM7_Back_Donation_Energy_ev	-1.275
PM7_Electrophilicity_ev	3.173011862745098
OPENEYE_Name	2-(3-pentyldiazirin-3-yl)ethanol
SMILES	C1(N=N1)(CCCCC)CCO
Canonical_SMILES	CCCCC[C@]1(CCO)N=N1
InChI	1/C8H16N2O/c1-2-3-4-5-8(6-7-11)9-10-8/h11H,2-7H2,1H3
InChI_3D	1S/C8H16N2O/c1-2-3-4-5-8(6-7-11)9-10-8/h11H,2-7H2,1H3
AuxInfo	1/0/N:2,5,7,6,3,4,8,1,9,10,11/E:(9,10)/rA:27nCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5s6;s4;s1;s1d9;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;5.4047,1.9627,0;1.6449,.5973,0;.1733,-.9849,0;4.4647,1.6214,0;2.5848,.9387,0;3.5248,1.28,0;.3466,-1.9697,0;-1,0,0;-.5,.8682,0;.5199,-2.9546,0;5.5753,1.4927,0;5.234,2.4327,0;5.8746,2.1334,0;1.4742,1.0673,0;1.8156,.1274,0;.6657,-.8982,0;-.3191,-1.0715,0;4.294,2.0913,0;4.6354,1.1514,0;2.4142,1.4087,0;2.7555,.4687,0;3.3541,1.75,0;3.6954,.8101,0;.839,-1.8831,0;-.1459,-2.0564,0;.9897,-3.1258,0;
Duplicates	CHEMBL111864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111864.sdf