CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12951 (10715)

Formula C₉H₁₇NO₃

MW 187.24

InChIKey SRPNQDXRVRCTNK-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.4044

PSA 66.4

MR 49.8905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.89114

PM7_Total_Energy_ev -2408.6913

PM7_Electronic_Energy_ev -13845.81651

PM7_Dipole_Debye 5.1648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev 0.773

PM7_COSMO_Area_square_ang 233.48

PM7_COSMO_Volue_cubic_ang 249.72

PM7_Electron_Affinity_ev -0.773

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 10.557

PM7_Global_Hardness_ev 5.2785

PM7_Global_Softness_ev 0.1894477597802406

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.319625

PM7_Electrophilicity_ev 1.9228502652268638

OPENEYE_Name 4-(2,2-dimethylpropanoylamino)butanoic acid

SMILES C(=O)(C(C)(C)C)NCCCC(=O)O

Canonical_SMILES O=C(C(C)(C)C)NCCCC(=O)O

InChI 1/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)/f/h10-11H

InChI_3D 1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

AuxInfo 1/1/N:3,4,5,7,6,8,2,1,9,10,12,13,11/E:(1,2,3)(11,12)/F:3,4,5,7,6,8,2,1,9,10,13,12,11/E:(1,2,3)/rA:30nCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s3s4s5;s1s8;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;/rC:;1.5,4.3301,0;-1.366,-.366,0;.366,-1.366,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.5,4.3301,0;1,5.1962,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;1.25,5.6292,0;

Duplicates DB12951

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12951.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12951.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12951.sdf

Formula	C₉H₁₇NO₃
MW	187.24
InChIKey	SRPNQDXRVRCTNK-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.4044
PSA	66.4
MR	49.8905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.89114
PM7_Total_Energy_ev	-2408.6913
PM7_Electronic_Energy_ev	-13845.81651
PM7_Dipole_Debye	5.1648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	0.773
PM7_COSMO_Area_square_ang	233.48
PM7_COSMO_Volue_cubic_ang	249.72
PM7_Electron_Affinity_ev	-0.773
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	10.557
PM7_Global_Hardness_ev	5.2785
PM7_Global_Softness_ev	0.1894477597802406
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.319625
PM7_Electrophilicity_ev	1.9228502652268638
OPENEYE_Name	4-(2,2-dimethylpropanoylamino)butanoic acid
SMILES	C(=O)(C(C)(C)C)NCCCC(=O)O
Canonical_SMILES	O=C(C(C)(C)C)NCCCC(=O)O
InChI	1/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)/f/h10-11H
InChI_3D	1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
AuxInfo	1/1/N:3,4,5,7,6,8,2,1,9,10,12,13,11/E:(1,2,3)(11,12)/F:3,4,5,7,6,8,2,1,9,10,13,12,11/E:(1,2,3)/rA:30nCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s3s4s5;s1s8;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;/rC:;1.5,4.3301,0;-1.366,-.366,0;.366,-1.366,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.5,4.3301,0;1,5.1962,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;1.25,5.6292,0;
Duplicates	DB12951
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12951.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12951.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12951.sdf