CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02941_p0 (3218)

Formula C₁₁H₂₁NO₄

MW 231.29

InChIKey NHQUUILSXUJSSP-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.1599

PSA 100.62

MR 61.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.16997

PM7_Total_Energy_ev -3003.81029

PM7_Electronic_Energy_ev -18328.56982

PM7_Dipole_Debye 3.56553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev 0.589

PM7_COSMO_Area_square_ang 284.09

PM7_COSMO_Volue_cubic_ang 303.28

PM7_Electron_Affinity_ev -0.589

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 10.34

PM7_Global_Hardness_ev 5.17

PM7_Global_Softness_ev 0.19342359767891681

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.2925

PM7_Electrophilicity_ev 2.029551353965184

OPENEYE_Name (3~{S})-3-[(1~{S})-1-aminoethyl]nonanedioic acid

SMILES C(=O)(CCCCCC(CC(=O)O)C(C)N)O

Canonical_SMILES OC(=O)CCCCC[C@H]([C@@H](N)C)CC(=O)O

InChI 1/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

AuxInfo 1/1/N:3,7,8,6,9,4,5,11,10,1,2,12,13,15,14,16/E:(13,14)(15,16)/F:3,7,8,6,9,4,5,11,10,1,2,12,15,13,16,14/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s5s9;s3s10;s11;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s15;s16;/rC:;-4.7321,-4.1962,0;-5.4641,-1.4641,0;-.5,-.866,0;-4.2321,-3.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-4.0981,-1.0981,0;1,0,0;-4.2321,-5.0622,0;-.5,.866,0;-5.7321,-4.1962,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-5.8971,-1.2141,0;-.933,-.616,0;-.067,-1.116,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-4.8481,-2.3971,0;-3.5981,-1.0981,0;-4.3481,-.6651,0;-.25,1.299,0;-5.9821,-4.6292,0;

Duplicates DB02941_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p0.sdf

Formula	C₁₁H₂₁NO₄
MW	231.29
InChIKey	NHQUUILSXUJSSP-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.1599
PSA	100.62
MR	61.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.16997
PM7_Total_Energy_ev	-3003.81029
PM7_Electronic_Energy_ev	-18328.56982
PM7_Dipole_Debye	3.56553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	0.589
PM7_COSMO_Area_square_ang	284.09
PM7_COSMO_Volue_cubic_ang	303.28
PM7_Electron_Affinity_ev	-0.589
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	10.34
PM7_Global_Hardness_ev	5.17
PM7_Global_Softness_ev	0.19342359767891681
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.2925
PM7_Electrophilicity_ev	2.029551353965184
OPENEYE_Name	(3~{S})-3-[(1~{S})-1-aminoethyl]nonanedioic acid
SMILES	C(=O)(CCCCCC(CC(=O)O)C(C)N)O
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H](N)C)CC(=O)O
InChI	1/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
AuxInfo	1/1/N:3,7,8,6,9,4,5,11,10,1,2,12,13,15,14,16/E:(13,14)(15,16)/F:3,7,8,6,9,4,5,11,10,1,2,12,15,13,16,14/rA:37cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s5s9;s3s10;s11;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s15;s16;/rC:;-4.7321,-4.1962,0;-5.4641,-1.4641,0;-.5,-.866,0;-4.2321,-3.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-4.5981,-1.9641,0;-4.0981,-1.0981,0;1,0,0;-4.2321,-5.0622,0;-.5,.866,0;-5.7321,-4.1962,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-5.8971,-1.2141,0;-.933,-.616,0;-.067,-1.116,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.4821,-2.0311,0;-4.8481,-2.3971,0;-3.5981,-1.0981,0;-4.3481,-.6651,0;-.25,1.299,0;-5.9821,-4.6292,0;
Duplicates	DB02941_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p0.sdf