CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02120_p7 (2378)

Formula C₇H₁₄NO₄

MW 176.19

InChIKey XPHOBMULWMGEBA-KPKKIZCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -3.3881

PSA 108.56

MR 41.7873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.24439

PM7_Total_Energy_ev -2409.42557

PM7_Electronic_Energy_ev -13568.63281

PM7_Dipole_Debye 7.17937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.992

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 192.65

PM7_COSMO_Volue_cubic_ang 204.99

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 13.992

PM7_Energy_Gap_ev 9.994

PM7_Global_Hardness_ev 4.997

PM7_Global_Softness_ev 0.20012007204322593

PM7_Chemical_Potential_ev -8.995

PM7_Electronigativity_ev 8.995

PM7_Back_Donation_Energy_ev -1.24925

PM7_Electrophilicity_ev 8.095860016009606

OPENEYE_Name [(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium

SMILES C1=C(C(C(C(C1[NH3+])O)O)O)CO

Canonical_SMILES OCC1=C[C@H]([NH3+])[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/p+1/fC7H14NO4/h8H/q+1

InChI_3D 1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/p+1/t4-,5+,6-,7-/m0/s1

AuxInfo 1/1/N:1,7,2,3,4,5,6,8,12,9,10,11/F:m/rA:26cCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3818,-.3797,0;1.4629,-1.1481,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1311,-.8123,0;-2.6324,.053,0;.9927,-1.3182,0;1.633,-1.6183,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;1.933,-.978,0;

Duplicates DB02120_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p7.sdf

Formula	C₇H₁₄NO₄
MW	176.19
InChIKey	XPHOBMULWMGEBA-KPKKIZCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-3.3881
PSA	108.56
MR	41.7873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.24439
PM7_Total_Energy_ev	-2409.42557
PM7_Electronic_Energy_ev	-13568.63281
PM7_Dipole_Debye	7.17937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.992
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	192.65
PM7_COSMO_Volue_cubic_ang	204.99
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	13.992
PM7_Energy_Gap_ev	9.994
PM7_Global_Hardness_ev	4.997
PM7_Global_Softness_ev	0.20012007204322593
PM7_Chemical_Potential_ev	-8.995
PM7_Electronigativity_ev	8.995
PM7_Back_Donation_Energy_ev	-1.24925
PM7_Electrophilicity_ev	8.095860016009606
OPENEYE_Name	[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH3+])O)O)O)CO
Canonical_SMILES	OCC1=C[C@H]([NH3+])[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/p+1/fC7H14NO4/h8H/q+1
InChI_3D	1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/p+1/t4-,5+,6-,7-/m0/s1
AuxInfo	1/1/N:1,7,2,3,4,5,6,8,12,9,10,11/F:m/rA:26cCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3818,-.3797,0;1.4629,-1.1481,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1311,-.8123,0;-2.6324,.053,0;.9927,-1.3182,0;1.633,-1.6183,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;1.933,-.978,0;
Duplicates	DB02120_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p7.sdf