CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02437_p0 (2707)

Formula C₇H₁₆N₂O₃

MW 176.22

InChIKey XHKWPAAHPLALGC-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 0.8351

PSA 95.58

MR 44.5947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.97141

PM7_Total_Energy_ev -2334.96679

PM7_Electronic_Energy_ev -12204.3829

PM7_Dipole_Debye 5.26379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev 1.355

PM7_COSMO_Area_square_ang 226.84

PM7_COSMO_Volue_cubic_ang 226.77

PM7_Electron_Affinity_ev -1.355

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 11.298

PM7_Global_Hardness_ev 5.649

PM7_Global_Softness_ev 0.17702248185519562

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.41225

PM7_Electrophilicity_ev 1.6320088511240927

OPENEYE_Name [(5~{S})-5-amino-6-hydroxy-hexyl]carbamic acid

SMILES C(=O)(NCCCCC(CO)N)O

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

InChI 1/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,12,10,11/E:(11,12)/F:2,3,4,5,6,7,1,8,9,12,11,10/rA:28cCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4s6;s7;s1s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;s12;/rC:;1,-3.4641,0;.5,-2.5981,0;1.5,-4.3301,0;0,-1.7321,0;2.5,-6.0622,0;2,-5.1962,0;2.866,-4.6962,0;-.5,-.866,0;1,0,0;-.5,.866,0;3,-6.9282,0;1.433,-3.2141,0;.567,-3.7141,0;.067,-2.8481,0;.933,-2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-5.8122,0;2.067,-6.3122,0;1.567,-5.4462,0;2.866,-4.1962,0;3.299,-4.9462,0;-1,-.866,0;-.25,1.299,0;3.5,-6.9282,0;

Duplicates DB02437_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p0.sdf

Formula	C₇H₁₆N₂O₃
MW	176.22
InChIKey	XHKWPAAHPLALGC-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	0.8351
PSA	95.58
MR	44.5947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.97141
PM7_Total_Energy_ev	-2334.96679
PM7_Electronic_Energy_ev	-12204.3829
PM7_Dipole_Debye	5.26379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	1.355
PM7_COSMO_Area_square_ang	226.84
PM7_COSMO_Volue_cubic_ang	226.77
PM7_Electron_Affinity_ev	-1.355
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	11.298
PM7_Global_Hardness_ev	5.649
PM7_Global_Softness_ev	0.17702248185519562
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.41225
PM7_Electrophilicity_ev	1.6320088511240927
OPENEYE_Name	[(5~{S})-5-amino-6-hydroxy-hexyl]carbamic acid
SMILES	C(=O)(NCCCCC(CO)N)O
Canonical_SMILES	OC[C@H](CCCCNC(=O)O)N
InChI	1/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,12,10,11/E:(11,12)/F:2,3,4,5,6,7,1,8,9,12,11,10/rA:28cCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4s6;s7;s1s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;s12;/rC:;1,-3.4641,0;.5,-2.5981,0;1.5,-4.3301,0;0,-1.7321,0;2.5,-6.0622,0;2,-5.1962,0;2.866,-4.6962,0;-.5,-.866,0;1,0,0;-.5,.866,0;3,-6.9282,0;1.433,-3.2141,0;.567,-3.7141,0;.067,-2.8481,0;.933,-2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-5.8122,0;2.067,-6.3122,0;1.567,-5.4462,0;2.866,-4.1962,0;3.299,-4.9462,0;-1,-.866,0;-.25,1.299,0;3.5,-6.9282,0;
Duplicates	DB02437_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02437_p0.sdf