CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32113_m1_s0 (10044)

Formula C₁₁H₁₆N₂O₂

MW 208.26

InChIKey IBWPUTAKVGZXRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.2909

PSA 56.51

MR 57.4011

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.69567

PM7_Total_Energy_ev -2528.65636

PM7_Electronic_Energy_ev -15286.33336

PM7_Dipole_Debye 0.52097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 248.21

PM7_COSMO_Volue_cubic_ang 260.18

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.1325001171783455

OPENEYE_Name [(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]hydrazine

SMILES c1cc2c(cc1CCC(C)NN)OCO2

Canonical_SMILES NN[C@H](CCc1ccc2c(c1)OCO2)C

InChI 1/C11H16N2O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7,12H2,1H3

InChI_3D 1S/C11H16N2O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7,12H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:8,10,9,1,2,3,7,11,4,5,6,12,13,14,15/rA:31cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s9;s8s10;;s11s12;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-4.1103,-3.3866,0;-1.5143,-1.8829,0;-2.3796,-2.3841,0;-3.245,-2.8854,0;-3.2425,-4.6174,0;-2.7438,-3.7507,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-4.3609,-2.9539,0;-3.8597,-3.8192,0;-4.5429,-3.6372,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-2.6302,-1.9515,0;-2.129,-2.8168,0;-3.4956,-2.4527,0;-3.7425,-4.6181,0;-2.9919,-5.0501,0;-2.2438,-3.75,0;

Duplicates ChEBI32113_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32113_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32113_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32113_m1_s0.sdf

Formula	C₁₁H₁₆N₂O₂
MW	208.26
InChIKey	IBWPUTAKVGZXRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.2909
PSA	56.51
MR	57.4011
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.69567
PM7_Total_Energy_ev	-2528.65636
PM7_Electronic_Energy_ev	-15286.33336
PM7_Dipole_Debye	0.52097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	248.21
PM7_COSMO_Volue_cubic_ang	260.18
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.1325001171783455
OPENEYE_Name	[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]hydrazine
SMILES	c1cc2c(cc1CCC(C)NN)OCO2
Canonical_SMILES	NN[C@H](CCc1ccc2c(c1)OCO2)C
InChI	1/C11H16N2O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7,12H2,1H3
InChI_3D	1S/C11H16N2O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7,12H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:8,10,9,1,2,3,7,11,4,5,6,12,13,14,15/rA:31cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s9;s8s10;;s11s12;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-4.1103,-3.3866,0;-1.5143,-1.8829,0;-2.3796,-2.3841,0;-3.245,-2.8854,0;-3.2425,-4.6174,0;-2.7438,-3.7507,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-4.3609,-2.9539,0;-3.8597,-3.8192,0;-4.5429,-3.6372,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-2.6302,-1.9515,0;-2.129,-2.8168,0;-3.4956,-2.4527,0;-3.7425,-4.6181,0;-2.9919,-5.0501,0;-2.2438,-3.75,0;
Duplicates	ChEBI32113_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32113_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32113_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32113_m1_s0.sdf