CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02766_s0_t1 (3038)

Formula C₁₈H₁₈N₃O₃

MW 324.36

InChIKey VLIGBVLLNSWVMI-RGGCAAFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.06356

PSA 102.98

MR 86.9987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.01149

PM7_Total_Energy_ev -3888.68929

PM7_Electronic_Energy_ev -29692.93717

PM7_Dipole_Debye 11.01724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.252

PM7_LUMO_Energy_ev -6.118

PM7_COSMO_Area_square_ang 337.32

PM7_COSMO_Volue_cubic_ang 398.09

PM7_Electron_Affinity_ev 6.118

PM7_Ionization_Energy_ev 12.252

PM7_Energy_Gap_ev 6.134

PM7_Global_Hardness_ev 3.067

PM7_Global_Softness_ev 0.32605151613955

PM7_Chemical_Potential_ev -9.185

PM7_Electronigativity_ev 9.185

PM7_Back_Donation_Energy_ev -0.76675

PM7_Electrophilicity_ev 13.753541734594066

OPENEYE_Name (3~{R})-3-(benzyloxycarbonylamino)-2-oxo-4-phenyl-butane-1-diazonium

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

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

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/p+1/fC18H18N3O3/h21H/q+1

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 1/5/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)/F:m/E:m/CRV:20+1,23-1/rA:42cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s13s15;;s14s18;s17t19;d14;d13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-4.3391,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-4.342,7.5156,0;-3.4745,9.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,7.013,0;-2.604,8.5155,0;0,2.0104,0;-2.5981,7.5104,0;1,4.0104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,7.0104,0;1.5,4.8764,0;0,4.0104,0;2.5,6.6085,0;0,5.0104,0;2,5.7425,0;-1.7321,5.0104,0;1.5,3.1444,0;-.866,6.5104,0;0,-.5,0;-4.7721,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,7.2662,0;-3.4753,9.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,6.513,0;-2.1717,8.7668,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,6.5774,0;-1.4821,7.4434,0;1.933,4.6264,0;1.067,5.1264,0;-.5,4.0104,0;.433,5.2604,0;

Duplicates DB02766_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t1.sdf

Formula	C₁₈H₁₈N₃O₃
MW	324.36
InChIKey	VLIGBVLLNSWVMI-RGGCAAFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.06356
PSA	102.98
MR	86.9987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.01149
PM7_Total_Energy_ev	-3888.68929
PM7_Electronic_Energy_ev	-29692.93717
PM7_Dipole_Debye	11.01724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.252
PM7_LUMO_Energy_ev	-6.118
PM7_COSMO_Area_square_ang	337.32
PM7_COSMO_Volue_cubic_ang	398.09
PM7_Electron_Affinity_ev	6.118
PM7_Ionization_Energy_ev	12.252
PM7_Energy_Gap_ev	6.134
PM7_Global_Hardness_ev	3.067
PM7_Global_Softness_ev	0.32605151613955
PM7_Chemical_Potential_ev	-9.185
PM7_Electronigativity_ev	9.185
PM7_Back_Donation_Energy_ev	-0.76675
PM7_Electrophilicity_ev	13.753541734594066
OPENEYE_Name	(3~{R})-3-(benzyloxycarbonylamino)-2-oxo-4-phenyl-butane-1-diazonium
SMILES	c1ccc(cc1)CC(C(=O)C[N+]#N)NC(=O)OCc2ccccc2
Canonical_SMILES	N#[N]CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
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/p+1/fC18H18N3O3/h21H/q+1
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	1/5/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)/F:m/E:m/CRV:20+1,23-1/rA:42cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s13s15;;s14s18;s17t19;d14;d13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-4.3391,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-4.342,7.5156,0;-3.4745,9.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,7.013,0;-2.604,8.5155,0;0,2.0104,0;-2.5981,7.5104,0;1,4.0104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,7.0104,0;1.5,4.8764,0;0,4.0104,0;2.5,6.6085,0;0,5.0104,0;2,5.7425,0;-1.7321,5.0104,0;1.5,3.1444,0;-.866,6.5104,0;0,-.5,0;-4.7721,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,7.2662,0;-3.4753,9.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,6.513,0;-2.1717,8.7668,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,6.5774,0;-1.4821,7.4434,0;1.933,4.6264,0;1.067,5.1264,0;-.5,4.0104,0;.433,5.2604,0;
Duplicates	DB02766_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02766_s0_t1.sdf