CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01789_p7 (2019)

Formula C₇H₁₄NO₃

MW 160.19

InChIKey BMZJPVSGERKRHP-QUGUAIHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -2.3589

PSA 88.33

MR 40.6255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.01602

PM7_Total_Energy_ev -2114.23401

PM7_Electronic_Energy_ev -11516.77277

PM7_Dipole_Debye 6.14058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.781

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 188.7

PM7_COSMO_Volue_cubic_ang 195.8

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 13.781

PM7_Energy_Gap_ev 9.993

PM7_Global_Hardness_ev 4.9965

PM7_Global_Softness_ev 0.20014009806864805

PM7_Chemical_Potential_ev -8.7845

PM7_Electronigativity_ev 8.7845

PM7_Back_Donation_Energy_ev -1.249125

PM7_Electrophilicity_ev 7.722149529670769

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

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

Canonical_SMILES OCC1=C[C@@H]([C@@H]([C@H](C1)O)O)[NH3+]

InChI 1/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/p+1/fC7H14NO3/h8H/q+1

InChI_3D 1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/p+1/t5-,6-,7-/m0/s1

AuxInfo 1/1/N:1,3,7,2,4,5,6,8,11,9,10/F:m/rA:25cCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;s2;s4;s5;s6;s7;s1;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s8;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-2,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;-.5,-1,0;-1.9398,1.8193,0;-1.7642,.8349,0;1.9652,3.2297,0;-.9574,3.8189,0;.433,-2.25,0;-2.3442,1.2393,0;

Duplicates DB01789_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p7.sdf

Formula	C₇H₁₄NO₃
MW	160.19
InChIKey	BMZJPVSGERKRHP-QUGUAIHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-2.3589
PSA	88.33
MR	40.6255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.01602
PM7_Total_Energy_ev	-2114.23401
PM7_Electronic_Energy_ev	-11516.77277
PM7_Dipole_Debye	6.14058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.781
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	188.7
PM7_COSMO_Volue_cubic_ang	195.8
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	13.781
PM7_Energy_Gap_ev	9.993
PM7_Global_Hardness_ev	4.9965
PM7_Global_Softness_ev	0.20014009806864805
PM7_Chemical_Potential_ev	-8.7845
PM7_Electronigativity_ev	8.7845
PM7_Back_Donation_Energy_ev	-1.249125
PM7_Electrophilicity_ev	7.722149529670769
OPENEYE_Name	[(1~{S},5~{S},6~{S})-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(CC(C(C1[NH3+])O)O)CO
Canonical_SMILES	OCC1=C[C@@H]([C@@H]([C@H](C1)O)O)[NH3+]
InChI	1/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/p+1/fC7H14NO3/h8H/q+1
InChI_3D	1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/p+1/t5-,6-,7-/m0/s1
AuxInfo	1/1/N:1,3,7,2,4,5,6,8,11,9,10/F:m/rA:25cCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;s2;s4;s5;s6;s7;s1;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s8;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-2,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;-.5,-1,0;-1.9398,1.8193,0;-1.7642,.8349,0;1.9652,3.2297,0;-.9574,3.8189,0;.433,-2.25,0;-2.3442,1.2393,0;
Duplicates	DB01789_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p7.sdf