CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02941_p7 (3219)

Formula C₁₁H₂₀NO₄

MW 230.28

InChIKey NHQUUILSXUJSSP-ZBHWUPPYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 0.7428

PSA 102.24

MR 62.4997

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.72696

PM7_Total_Energy_ev -2990.8136

PM7_Electronic_Energy_ev -18353.2307

PM7_Dipole_Debye 21.57721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.585

PM7_LUMO_Energy_ev 2.463

PM7_COSMO_Area_square_ang 270.88

PM7_COSMO_Volue_cubic_ang 294.13

PM7_Electron_Affinity_ev -2.463

PM7_Ionization_Energy_ev 4.585

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -1.061

PM7_Electronigativity_ev 1.061

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 0.15972204880817253

OPENEYE_Name (3~{S})-3-[(1~{S})-1-azaniumylethyl]nonanedioate

SMILES C(=O)(CCCCCC(CC(=O)[O-])C(C)[NH3+])[O-]

Canonical_SMILES OC(=O)CCCCC[C@H]([C@@H]([NH3+])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)/p-1/fC11H20NO4/h12H/q-1

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)/p+1/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:m/E:m/rA:36cCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-5.4641,-1.4641,0;-6.1962,1.2679,0;-.5,-.866,0;-4.9641,-.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-4.8301,1.634,0;1,0,0;-4.9641,-2.3301,0;-.5,.866,0;-6.4641,-1.4641,0;-6.4462,.8349,0;-5.9462,1.701,0;-6.6292,1.5179,0;-.933,-.616,0;-.067,-1.116,0;-4.5311,-.8481,0;-5.3971,-.3481,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-5.5801,.3349,0;-4.3971,1.384,0;-5.2631,1.884,0;-4.5801,2.067,0;

Duplicates DB02941_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p7.sdf

Formula	C₁₁H₂₀NO₄
MW	230.28
InChIKey	NHQUUILSXUJSSP-ZBHWUPPYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	0.7428
PSA	102.24
MR	62.4997
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.72696
PM7_Total_Energy_ev	-2990.8136
PM7_Electronic_Energy_ev	-18353.2307
PM7_Dipole_Debye	21.57721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.585
PM7_LUMO_Energy_ev	2.463
PM7_COSMO_Area_square_ang	270.88
PM7_COSMO_Volue_cubic_ang	294.13
PM7_Electron_Affinity_ev	-2.463
PM7_Ionization_Energy_ev	4.585
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-1.061
PM7_Electronigativity_ev	1.061
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	0.15972204880817253
OPENEYE_Name	(3~{S})-3-[(1~{S})-1-azaniumylethyl]nonanedioate
SMILES	C(=O)(CCCCCC(CC(=O)[O-])C(C)[NH3+])[O-]
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H]([NH3+])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)/p-1/fC11H20NO4/h12H/q-1
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)/p+1/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:m/E:m/rA:36cCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-5.4641,-1.4641,0;-6.1962,1.2679,0;-.5,-.866,0;-4.9641,-.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-4.8301,1.634,0;1,0,0;-4.9641,-2.3301,0;-.5,.866,0;-6.4641,-1.4641,0;-6.4462,.8349,0;-5.9462,1.701,0;-6.6292,1.5179,0;-.933,-.616,0;-.067,-1.116,0;-4.5311,-.8481,0;-5.3971,-.3481,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-5.5801,.3349,0;-4.3971,1.384,0;-5.2631,1.884,0;-4.5801,2.067,0;
Duplicates	DB02941_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02941_p7.sdf