CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6248_p0 (2732)

Formula C₇H₁₁NO₂

MW 141.17

InChIKey OOJZCXFXPZGUBJ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP 1.0648

PSA 63.32

MR 37.6542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.37317

PM7_Total_Energy_ev -1783.6672

PM7_Electronic_Energy_ev -8790.04984

PM7_Dipole_Debye 2.81636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev 0.641

PM7_COSMO_Area_square_ang 181.55

PM7_COSMO_Volue_cubic_ang 183.9

PM7_Electron_Affinity_ev -0.641

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 10.788

PM7_Global_Hardness_ev 5.394

PM7_Global_Softness_ev 0.1853911753800519

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.3485

PM7_Electrophilicity_ev 2.0940868557656653

OPENEYE_Name (2~{S})-2-amino-3-[(1~{S})-2-methylenecyclopropyl]propanoic acid

SMILES C1(=C)CC1CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)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/h9H

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

AuxInfo 1/1/N:2,4,6,1,5,7,3,8,9,10/E:(9,10)/F:2,4,6,1,5,7,3,8,10,9/rA:21cCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s1s4;s5;s3s6;s7;d3;s3;s2;s2;s4;s4;s5;s6;s6;s7;s8;s8;s10;/rC:;-.8658,-.5005,0;-.39,2.9195,0;1,0,0;.5,.8682,0;-.2663,1.5107,0;-1.0326,2.1532,0;-1.7988,2.7957,0;.5948,2.7462,0;-.7324,3.8591,0;-.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;-1.3538,1.7701,0;-2.2686,2.6246,0;-1.7122,3.2882,0;-.4111,4.2422,0;

Duplicates ChEBI6248_p0;ChEBI134622_s0_p0;ChEBI136270_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p0.sdf

Formula	C₇H₁₁NO₂
MW	141.17
InChIKey	OOJZCXFXPZGUBJ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	1.0648
PSA	63.32
MR	37.6542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.37317
PM7_Total_Energy_ev	-1783.6672
PM7_Electronic_Energy_ev	-8790.04984
PM7_Dipole_Debye	2.81636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	0.641
PM7_COSMO_Area_square_ang	181.55
PM7_COSMO_Volue_cubic_ang	183.9
PM7_Electron_Affinity_ev	-0.641
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	10.788
PM7_Global_Hardness_ev	5.394
PM7_Global_Softness_ev	0.1853911753800519
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.3485
PM7_Electrophilicity_ev	2.0940868557656653
OPENEYE_Name	(2~{S})-2-amino-3-[(1~{S})-2-methylenecyclopropyl]propanoic acid
SMILES	C1(=C)CC1CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)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/h9H
InChI_3D	1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1
AuxInfo	1/1/N:2,4,6,1,5,7,3,8,9,10/E:(9,10)/F:2,4,6,1,5,7,3,8,10,9/rA:21cCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s1s4;s5;s3s6;s7;d3;s3;s2;s2;s4;s4;s5;s6;s6;s7;s8;s8;s10;/rC:;-.8658,-.5005,0;-.39,2.9195,0;1,0,0;.5,.8682,0;-.2663,1.5107,0;-1.0326,2.1532,0;-1.7988,2.7957,0;.5948,2.7462,0;-.7324,3.8591,0;-.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;-1.3538,1.7701,0;-2.2686,2.6246,0;-1.7122,3.2882,0;-.4111,4.2422,0;
Duplicates	ChEBI6248_p0;ChEBI134622_s0_p0;ChEBI136270_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6248_p0.sdf