CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03535 (3811)

Formula C₁₈H₂₂N₂O₄

MW 330.38

InChIKey ORZXYSPOAVJYRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.8533

PSA 66.92

MR 95.753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.27413

PM7_Total_Energy_ev -4061.42509

PM7_Electronic_Energy_ev -32855.34605

PM7_Dipole_Debye 5.78727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 324.93

PM7_COSMO_Volue_cubic_ang 409.04

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 2.558513408687943

OPENEYE_Name benzyl (2~{S})-2-[(2~{S})-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

SMILES c1ccc(cc1)COC(=O)N2CCCC2C(=O)N3CCCC3C=O

Canonical_SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1

InChI 1/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2

InChI_3D 1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1

AuxInfo 1/0/N:1,2,3,10,11,4,5,12,13,14,15,7,18,6,16,17,8,9,19,20,21,22,23,24/E:(2,3)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10;s11;s7s12;s8s13;s6;s8s14s16;s9s15s17;d7;d8;d9;s9s18;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;/rC:6.478,4.7471,0;5.984,3.8776,0;5.9769,5.6126,0;4.9788,3.8734,0;4.9717,5.6084,0;4.4676,4.7388,0;2.9108,.2372,0;.4993,2.5426,0;1.9712,3.8625,0;;-1.3227,4.3521,0;1.0015,0,0;-1.3201,3.3506,0;-.3065,.9518,0;-.3717,4.6611,0;1.3133,.9518,0;-.3675,3.0413,0;3.4676,4.7347,0;.5008,1.5426,0;.2212,3.8553,0;3.0136,-.7575,0;1.3645,3.0439,0;2.4747,2.9986,0;2.4676,4.7306,0;6.9779,4.7492,0;6.2364,3.446,0;6.2257,6.0462,0;4.7319,3.4387,0;4.7212,6.0411,0;3.3158,.5304,0;.0518,-.4973,0;-.4893,-.1031,0;-1.8199,4.299,0;-1.4271,4.8411,0;1.4904,-.1047,0;.9488,-.4972,0;-1.4236,2.8614,0;-1.8175,3.402,0;-.7634,.7487,0;-.5571,1.3845,0;-.576,5.1174,0;.0603,4.9128,0;1.5638,1.3845,0;-.5705,2.5843,0;3.4696,4.2347,0;3.4655,5.2347,0;

Duplicates DB03535

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03535.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03535.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03535.sdf

Formula	C₁₈H₂₂N₂O₄
MW	330.38
InChIKey	ORZXYSPOAVJYRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.8533
PSA	66.92
MR	95.753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.27413
PM7_Total_Energy_ev	-4061.42509
PM7_Electronic_Energy_ev	-32855.34605
PM7_Dipole_Debye	5.78727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	324.93
PM7_COSMO_Volue_cubic_ang	409.04
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	2.558513408687943
OPENEYE_Name	benzyl (2~{S})-2-[(2~{S})-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CCCC2C(=O)N3CCCC3C=O
Canonical_SMILES	O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI	1/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2
InChI_3D	1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
AuxInfo	1/0/N:1,2,3,10,11,4,5,12,13,14,15,7,18,6,16,17,8,9,19,20,21,22,23,24/E:(2,3)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10;s11;s7s12;s8s13;s6;s8s14s16;s9s15s17;d7;d8;d9;s9s18;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;/rC:6.478,4.7471,0;5.984,3.8776,0;5.9769,5.6126,0;4.9788,3.8734,0;4.9717,5.6084,0;4.4676,4.7388,0;2.9108,.2372,0;.4993,2.5426,0;1.9712,3.8625,0;;-1.3227,4.3521,0;1.0015,0,0;-1.3201,3.3506,0;-.3065,.9518,0;-.3717,4.6611,0;1.3133,.9518,0;-.3675,3.0413,0;3.4676,4.7347,0;.5008,1.5426,0;.2212,3.8553,0;3.0136,-.7575,0;1.3645,3.0439,0;2.4747,2.9986,0;2.4676,4.7306,0;6.9779,4.7492,0;6.2364,3.446,0;6.2257,6.0462,0;4.7319,3.4387,0;4.7212,6.0411,0;3.3158,.5304,0;.0518,-.4973,0;-.4893,-.1031,0;-1.8199,4.299,0;-1.4271,4.8411,0;1.4904,-.1047,0;.9488,-.4972,0;-1.4236,2.8614,0;-1.8175,3.402,0;-.7634,.7487,0;-.5571,1.3845,0;-.576,5.1174,0;.0603,4.9128,0;1.5638,1.3845,0;-.5705,2.5843,0;3.4696,4.2347,0;3.4655,5.2347,0;
Duplicates	DB03535
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03535.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03535.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03535.sdf