CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38156_p7 (12268)

Formula C₈H₁₄NO₆

MW 220.2

InChIKey YVTYLIZWVFUUMH-QDPGWDMRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.02

logP -2.779

PSA 131.67

MR 50.4966

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.45628

PM7_Total_Energy_ev -3132.01483

PM7_Electronic_Energy_ev -17439.89417

PM7_Dipole_Debye 5.62665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.764

PM7_LUMO_Energy_ev 3.06

PM7_COSMO_Area_square_ang 242.32

PM7_COSMO_Volue_cubic_ang 255.72

PM7_Electron_Affinity_ev -3.06

PM7_Ionization_Energy_ev 5.764

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -1.352

PM7_Electronigativity_ev 1.352

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 0.2071514052583862

OPENEYE_Name (2~{S})-4-[[(1~{S})-1-carboxylato-3-hydroxy-propyl]ammonio]-2-hydroxy-butanoate

SMILES C(=O)(C(CCO)[NH2+]CCC(C(=O)[O-])O)[O-]

Canonical_SMILES OCC[C@@H](C(=O)O)[NH2+]CC[C@@H](C(=O)O)O

InChI 1/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/p-1/fC8H14NO6/h9H/q-1

InChI_3D 1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,14,15,10,12,11,13/E:(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCN+OOO-O-OOHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s2s3;s5s7;d1;d2;s1;s2;s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s14;s15;s9;/rC:;-4.8301,1.634,0;-3.0981,.634,0;.366,-1.366,0;-2.2321,.134,0;1.2321,-1.866,0;-.5,-.866,0;-3.9641,1.134,0;-1.366,-.366,0;1,0,0;-4.8301,2.634,0;-.5,.866,0;-5.6962,1.134,0;2.0981,-2.366,0;-3.4641,2,0;-3.3481,.201,0;-2.8481,1.067,0;.116,-1.799,0;.616,-.933,0;-1.9821,.567,0;-2.4821,-.299,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-4.2141,.701,0;-1.116,.067,0;2.5311,-2.116,0;-3.7141,2.433,0;-1.616,-.799,0;

Duplicates ChEBI38156_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p7.sdf

Formula	C₈H₁₄NO₆
MW	220.2
InChIKey	YVTYLIZWVFUUMH-QDPGWDMRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.02
logP	-2.779
PSA	131.67
MR	50.4966
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.45628
PM7_Total_Energy_ev	-3132.01483
PM7_Electronic_Energy_ev	-17439.89417
PM7_Dipole_Debye	5.62665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.764
PM7_LUMO_Energy_ev	3.06
PM7_COSMO_Area_square_ang	242.32
PM7_COSMO_Volue_cubic_ang	255.72
PM7_Electron_Affinity_ev	-3.06
PM7_Ionization_Energy_ev	5.764
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-1.352
PM7_Electronigativity_ev	1.352
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	0.2071514052583862
OPENEYE_Name	(2~{S})-4-[[(1~{S})-1-carboxylato-3-hydroxy-propyl]ammonio]-2-hydroxy-butanoate
SMILES	C(=O)(C(CCO)[NH2+]CCC(C(=O)[O-])O)[O-]
Canonical_SMILES	OCC[C@@H](C(=O)O)[NH2+]CC[C@@H](C(=O)O)O
InChI	1/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/p-1/fC8H14NO6/h9H/q-1
InChI_3D	1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,14,15,10,12,11,13/E:(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCN+OOO-O-OOHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s2s3;s5s7;d1;d2;s1;s2;s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s14;s15;s9;/rC:;-4.8301,1.634,0;-3.0981,.634,0;.366,-1.366,0;-2.2321,.134,0;1.2321,-1.866,0;-.5,-.866,0;-3.9641,1.134,0;-1.366,-.366,0;1,0,0;-4.8301,2.634,0;-.5,.866,0;-5.6962,1.134,0;2.0981,-2.366,0;-3.4641,2,0;-3.3481,.201,0;-2.8481,1.067,0;.116,-1.799,0;.616,-.933,0;-1.9821,.567,0;-2.4821,-.299,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-4.2141,.701,0;-1.116,.067,0;2.5311,-2.116,0;-3.7141,2.433,0;-1.616,-.799,0;
Duplicates	ChEBI38156_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p7.sdf