CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04688_p0 (5009)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey QIQNNBXHAYSQRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP -0.0591

PSA 49.77

MR 55.2138

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.90061

PM7_Total_Energy_ev -2530.24816

PM7_Electronic_Energy_ev -16331.10189

PM7_Dipole_Debye 4.32555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 217.94

PM7_COSMO_Volue_cubic_ang 245.15

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.045

PM7_Electronigativity_ev 4.045

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 1.6016077721221613

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

SMILES C(=O)(C1C2CCC(N2C)CC1O)OC

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

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/t6-,7+,8-,9+/m0/s1

AuxInfo 1/0/N:9,10,2,3,4,6,7,8,5,1,11,13,12,14/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;1.3025,.2312,0;

Duplicates DB04688_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p0.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	QIQNNBXHAYSQRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	-0.0591
PSA	49.77
MR	55.2138
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.90061
PM7_Total_Energy_ev	-2530.24816
PM7_Electronic_Energy_ev	-16331.10189
PM7_Dipole_Debye	4.32555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	217.94
PM7_COSMO_Volue_cubic_ang	245.15
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.045
PM7_Electronigativity_ev	4.045
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	1.6016077721221613
OPENEYE_Name	methyl (1~{R},2~{R},3~{S},5~{S},8~{S})-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	C(=O)(C1C2CCC(N2C)CC1O)OC
Canonical_SMILES	COC(=O)[C@H]1[C@@H](O)C[C@H]2N([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
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/t6-,7+,8-,9+/m0/s1
AuxInfo	1/0/N:9,10,2,3,4,6,7,8,5,1,11,13,12,14/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;1.3025,.2312,0;
Duplicates	DB04688_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04688_p0.sdf