CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04688_p7 (5010)

Formula C₁₀H₁₈NO₃

MW 200.26

InChIKey QIQNNBXHAYSQRY-OQVWOYGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.1551

PSA 50.97

MR 56.1765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.13944

PM7_Total_Energy_ev -2537.44217

PM7_Electronic_Energy_ev -16695.98465

PM7_Dipole_Debye 6.31962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.329

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 221.54

PM7_COSMO_Volue_cubic_ang 248.94

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 14.329

PM7_Energy_Gap_ev 10.726

PM7_Global_Hardness_ev 5.363

PM7_Global_Softness_ev 0.18646280067126608

PM7_Chemical_Potential_ev -8.966

PM7_Electronigativity_ev 8.966

PM7_Back_Donation_Energy_ev -1.34075

PM7_Electrophilicity_ev 7.494793585679657

OPENEYE_Name methyl (1~{R},2~{R},3~{S},5~{S},8~{S})-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES C(=O)(C1C2CCC([NH+]2C)CC1O)OC

Canonical_SMILES COC(=O)[C@H]1[C@@H](O)C[C@H]2[N@@H+]([C@@H]1CC2)C

InChI 1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/fC10H18NO3/h11H/q+1

InChI_3D 1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1

AuxInfo 1/1/N:9,10,2,3,4,6,7,8,5,1,11,13,12,14/F:m/rA:32cCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s4;s3s5;s4s5;;;s6s7s9;d1;s8;s1s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s11;/rC:-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;1.3025,.2312,0;-2.4162,4.06,0;

Duplicates DB04688_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p7.sdf

Formula	C₁₀H₁₈NO₃
MW	200.26
InChIKey	QIQNNBXHAYSQRY-OQVWOYGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.1551
PSA	50.97
MR	56.1765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.13944
PM7_Total_Energy_ev	-2537.44217
PM7_Electronic_Energy_ev	-16695.98465
PM7_Dipole_Debye	6.31962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.329
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	221.54
PM7_COSMO_Volue_cubic_ang	248.94
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	14.329
PM7_Energy_Gap_ev	10.726
PM7_Global_Hardness_ev	5.363
PM7_Global_Softness_ev	0.18646280067126608
PM7_Chemical_Potential_ev	-8.966
PM7_Electronigativity_ev	8.966
PM7_Back_Donation_Energy_ev	-1.34075
PM7_Electrophilicity_ev	7.494793585679657
OPENEYE_Name	methyl (1~{R},2~{R},3~{S},5~{S},8~{S})-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	C(=O)(C1C2CCC([NH+]2C)CC1O)OC
Canonical_SMILES	COC(=O)[C@H]1[C@@H](O)C[C@H]2[N@@H+]([C@@H]1CC2)C
InChI	1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/fC10H18NO3/h11H/q+1
InChI_3D	1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1
AuxInfo	1/1/N:9,10,2,3,4,6,7,8,5,1,11,13,12,14/F:m/rA:32cCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s4;s3s5;s4s5;;;s6s7s9;d1;s8;s1s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s11;/rC:-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;1.3025,.2312,0;-2.4162,4.06,0;
Duplicates	DB04688_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p7.sdf