CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02904_p0 (3181)

Formula C₄H₉NO₃

MW 119.12

InChIKey UHLNJPIGFDWGTP-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.25

logP -0.6615

PSA 83.55

MR 26.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.53164

PM7_Total_Energy_ev -1685.12334

PM7_Electronic_Energy_ev -7167.95557

PM7_Dipole_Debye 2.46546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 0.779

PM7_COSMO_Area_square_ang 149.96

PM7_COSMO_Volue_cubic_ang 144.08

PM7_Electron_Affinity_ev -0.779

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 10.653

PM7_Global_Hardness_ev 5.3265

PM7_Global_Softness_ev 0.18774054257016803

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.331625

PM7_Electrophilicity_ev 1.9412143292969117

OPENEYE_Name (2~{S})-2-(aminomethyl)-3-hydroxy-propanoic acid

SMILES C(=O)(C(CN)CO)O

Canonical_SMILES NC[C@H](C(=O)O)CO

InChI 1/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:2,3,4,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:;;s1s2s3;s2;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;-2.2321,.134,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-1.116,.067,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-2.2321,.634,0;-2.6651,-.116,0;-.25,1.299,0;1.2321,-2.366,0;

Duplicates DB02904_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02904_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02904_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02904_p0.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	UHLNJPIGFDWGTP-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.25
logP	-0.6615
PSA	83.55
MR	26.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.53164
PM7_Total_Energy_ev	-1685.12334
PM7_Electronic_Energy_ev	-7167.95557
PM7_Dipole_Debye	2.46546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	0.779
PM7_COSMO_Area_square_ang	149.96
PM7_COSMO_Volue_cubic_ang	144.08
PM7_Electron_Affinity_ev	-0.779
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	10.653
PM7_Global_Hardness_ev	5.3265
PM7_Global_Softness_ev	0.18774054257016803
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.331625
PM7_Electrophilicity_ev	1.9412143292969117
OPENEYE_Name	(2~{S})-2-(aminomethyl)-3-hydroxy-propanoic acid
SMILES	C(=O)(C(CN)CO)O
Canonical_SMILES	NC[C@H](C(=O)O)CO
InChI	1/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:2,3,4,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:;;s1s2s3;s2;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;-2.2321,.134,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-1.116,.067,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-2.2321,.634,0;-2.6651,-.116,0;-.25,1.299,0;1.2321,-2.366,0;
Duplicates	DB02904_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02904_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02904_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02904_p0.sdf