CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6248_p7 (2733)

Formula C₇H₁₁NO₂

MW 141.17

InChIKey OOJZCXFXPZGUBJ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP -0.3523

PSA 64.94

MR 38.9119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.05524

PM7_Total_Energy_ev -1782.57177

PM7_Electronic_Energy_ev -8776.90752

PM7_Dipole_Debye 10.5072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 180.16

PM7_COSMO_Volue_cubic_ang 180.41

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 9.825

PM7_Global_Hardness_ev 4.9125

PM7_Global_Softness_ev 0.2035623409669211

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.228125

PM7_Electrophilicity_ev 1.9772067430025446

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(1~{S})-2-methylenecyclopropyl]propanoate

SMILES C1(=C)CC1CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])C[C@@H]1CC1=C

InChI 1/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/f/h8H

InChI_3D 1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:2,4,6,1,5,7,3,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;;s1;s1s4;s5;s3s6;s7;d3;s3;s2;s2;s4;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;-.8658,-.5005,0;-1.7988,2.7957,0;1,0,0;.5,.8682,0;-.2663,1.5107,0;-1.0326,2.1532,0;-1.6751,1.3869,0;-1.6255,3.7806,0;-2.7384,2.4534,0;-.8655,-1.0005,0;-1.2989,-.2507,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-.5875,1.1276,0;.055,1.8938,0;-.7113,2.5364,0;-1.2919,1.0657,0;-2.0582,1.7082,0;-1.9963,1.0038,0;

Duplicates ChEBI6248_p7;ChEBI134622_s0_p7;ChEBI136270_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p7.sdf

Formula	C₇H₁₁NO₂
MW	141.17
InChIKey	OOJZCXFXPZGUBJ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	-0.3523
PSA	64.94
MR	38.9119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.05524
PM7_Total_Energy_ev	-1782.57177
PM7_Electronic_Energy_ev	-8776.90752
PM7_Dipole_Debye	10.5072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	180.16
PM7_COSMO_Volue_cubic_ang	180.41
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	9.825
PM7_Global_Hardness_ev	4.9125
PM7_Global_Softness_ev	0.2035623409669211
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.228125
PM7_Electrophilicity_ev	1.9772067430025446
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(1~{S})-2-methylenecyclopropyl]propanoate
SMILES	C1(=C)CC1CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])C[C@@H]1CC1=C
InChI	1/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:2,4,6,1,5,7,3,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;;s1;s1s4;s5;s3s6;s7;d3;s3;s2;s2;s4;s4;s5;s6;s6;s7;s8;s8;s8;/rC:;-.8658,-.5005,0;-1.7988,2.7957,0;1,0,0;.5,.8682,0;-.2663,1.5107,0;-1.0326,2.1532,0;-1.6751,1.3869,0;-1.6255,3.7806,0;-2.7384,2.4534,0;-.8655,-1.0005,0;-1.2989,-.2507,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-.5875,1.1276,0;.055,1.8938,0;-.7113,2.5364,0;-1.2919,1.0657,0;-2.0582,1.7082,0;-1.9963,1.0038,0;
Duplicates	ChEBI6248_p7;ChEBI134622_s0_p7;ChEBI136270_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p7.sdf