CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14074_s0 (11799)

Formula C₁₂H₂₃NO₃

MW 229.32

InChIKey QLHULAHOXSSASE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.0963

PSA 49.77

MR 67.3308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.99771

PM7_Total_Energy_ev -2857.84112

PM7_Electronic_Energy_ev -20051.08987

PM7_Dipole_Debye 2.05006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev 0.997

PM7_COSMO_Area_square_ang 267.93

PM7_COSMO_Volue_cubic_ang 309.3

PM7_Electron_Affinity_ev -0.997

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -4.1085

PM7_Electronigativity_ev 4.1085

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 1.6530968808148077

OPENEYE_Name [(1~{R})-1-methylpropyl] (2~{S})-2-(2-hydroxyethyl)piperidine-1-carboxylate

SMILES C(=O)(N1CCCCC1CCO)OC(C)CC

Canonical_SMILES OCC[C@@H]1CCCCN1C(=O)O[C@@H](CC)C

InChI 1/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

InChI_3D 1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3/t10-,11+/m1/s1

AuxInfo 1/0/N:7,8,10,2,3,4,9,5,11,12,6,1,13,15,14,16/rA:39cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s6;s7;s9;s8s10;s1s5s6;d1;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.866,4.5104,0;.134,4.5104,0;2.5903,1.1954,0;-1.866,4.5104,0;3.5748,1.0198,0;-.866,4.5104,0;0,2.0104,0;.866,3.5104,0;4.5592,.8443,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;2.5025,.7032,0;2.6781,1.6877,0;-1.866,5.0104,0;-1.866,4.0104,0;3.487,.5276,0;3.6626,1.5121,0;-.866,5.0104,0;4.7293,.3741,0;

Duplicates DB14074_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14074_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14074_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14074_s0.sdf

Formula	C₁₂H₂₃NO₃
MW	229.32
InChIKey	QLHULAHOXSSASE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.0963
PSA	49.77
MR	67.3308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.99771
PM7_Total_Energy_ev	-2857.84112
PM7_Electronic_Energy_ev	-20051.08987
PM7_Dipole_Debye	2.05006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	0.997
PM7_COSMO_Area_square_ang	267.93
PM7_COSMO_Volue_cubic_ang	309.3
PM7_Electron_Affinity_ev	-0.997
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-4.1085
PM7_Electronigativity_ev	4.1085
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	1.6530968808148077
OPENEYE_Name	[(1~{R})-1-methylpropyl] (2~{S})-2-(2-hydroxyethyl)piperidine-1-carboxylate
SMILES	C(=O)(N1CCCCC1CCO)OC(C)CC
Canonical_SMILES	OCC[C@@H]1CCCCN1C(=O)O[C@@H](CC)C
InChI	1/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
InChI_3D	1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3/t10-,11+/m1/s1
AuxInfo	1/0/N:7,8,10,2,3,4,9,5,11,12,6,1,13,15,14,16/rA:39cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s6;s7;s9;s8s10;s1s5s6;d1;s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.866,4.5104,0;.134,4.5104,0;2.5903,1.1954,0;-1.866,4.5104,0;3.5748,1.0198,0;-.866,4.5104,0;0,2.0104,0;.866,3.5104,0;4.5592,.8443,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;2.5025,.7032,0;2.6781,1.6877,0;-1.866,5.0104,0;-1.866,4.0104,0;3.487,.5276,0;3.6626,1.5121,0;-.866,5.0104,0;4.7293,.3741,0;
Duplicates	DB14074_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14074_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14074_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14074_s0.sdf