CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02766_s0_t0 (3037)

Formula C₁₈H₁₇N₃O₃

MW 323.35

InChIKey VLIGBVLLNSWVMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 2.87706

PSA 106.47

MR 88.8648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.55285

PM7_Total_Energy_ev -3880.04257

PM7_Electronic_Energy_ev -29875.93625

PM7_Dipole_Debye 7.0654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -2.257

PM7_COSMO_Area_square_ang 326.14

PM7_COSMO_Volue_cubic_ang 395.67

PM7_Electron_Affinity_ev 2.257

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -5.541

PM7_Electronigativity_ev 5.541

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 4.674586023142509

OPENEYE_Name (1~{Z})-~{N}-[(1~{R})-1-benzyl-3-diazonio-2-oxo-propyl]-1-benzyloxy-methanimidate

SMILES c1ccc(cc1)CC(C(=O)C[N+]#N)N=C([O-])OCc2ccccc2

Canonical_SMILES N#[N]CC(=O)[C@H](/N=C(OCc1ccccc1)/O)Cc1ccccc1

InChI 1/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2

InChI_3D 1S/C18H18N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,21,23)/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,15,17,16,11,12,18,13,14,19,21,20,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/CRV:20+1,23-1/rA:41cCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s13s15;;w14s18;s17t19;s14;d13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;/rC:;3.3391,7.5156,0;-.8675,.4975,0;.8675,.4975,0;3.342,6.5156,0;2.4745,8.0181,0;-.8675,1.5027,0;.8675,1.5027,0;2.4715,6.013,0;1.604,7.5155,0;0,2.0104,0;1.5981,6.5104,0;-2,3.0104,0;-.134,4.5104,0;0,3.0104,0;.732,6.0104,0;-2.5,3.8764,0;-1,3.0104,0;-3.5,5.6085,0;-1,4.0104,0;-3,4.7425,0;.7321,4.0104,0;-2.5,2.1444,0;-.134,5.5104,0;0,-.5,0;3.7721,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;3.7754,6.2662,0;2.4753,8.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.473,5.513,0;1.1717,7.7668,0;0,3.5104,0;.5,3.0104,0;.982,5.5774,0;.482,6.4434,0;-2.933,3.6264,0;-2.067,4.1264,0;-1,2.5104,0;

Duplicates DB02766_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t0.sdf

Formula	C₁₈H₁₇N₃O₃
MW	323.35
InChIKey	VLIGBVLLNSWVMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	2.87706
PSA	106.47
MR	88.8648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.55285
PM7_Total_Energy_ev	-3880.04257
PM7_Electronic_Energy_ev	-29875.93625
PM7_Dipole_Debye	7.0654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-2.257
PM7_COSMO_Area_square_ang	326.14
PM7_COSMO_Volue_cubic_ang	395.67
PM7_Electron_Affinity_ev	2.257
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-5.541
PM7_Electronigativity_ev	5.541
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	4.674586023142509
OPENEYE_Name	(1~{Z})-~{N}-[(1~{R})-1-benzyl-3-diazonio-2-oxo-propyl]-1-benzyloxy-methanimidate
SMILES	c1ccc(cc1)CC(C(=O)C[N+]#N)N=C([O-])OCc2ccccc2
Canonical_SMILES	N#[N]CC(=O)[C@H](/N=C(OCc1ccccc1)/O)Cc1ccccc1
InChI	1/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChI_3D	1S/C18H18N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,21,23)/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,15,17,16,11,12,18,13,14,19,21,20,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/CRV:20+1,23-1/rA:41cCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s13s15;;w14s18;s17t19;s14;d13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;/rC:;3.3391,7.5156,0;-.8675,.4975,0;.8675,.4975,0;3.342,6.5156,0;2.4745,8.0181,0;-.8675,1.5027,0;.8675,1.5027,0;2.4715,6.013,0;1.604,7.5155,0;0,2.0104,0;1.5981,6.5104,0;-2,3.0104,0;-.134,4.5104,0;0,3.0104,0;.732,6.0104,0;-2.5,3.8764,0;-1,3.0104,0;-3.5,5.6085,0;-1,4.0104,0;-3,4.7425,0;.7321,4.0104,0;-2.5,2.1444,0;-.134,5.5104,0;0,-.5,0;3.7721,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;3.7754,6.2662,0;2.4753,8.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.473,5.513,0;1.1717,7.7668,0;0,3.5104,0;.5,3.0104,0;.982,5.5774,0;.482,6.4434,0;-2.933,3.6264,0;-2.067,4.1264,0;-1,2.5104,0;
Duplicates	DB02766_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t0.sdf