CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15411 (12447)

Formula C₁₇H₁₈N₂O₄

MW 314.34

InChIKey DRAFVCKNYNQOKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 2.23

logP 2.3548

PSA 70.42

MR 82.4995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.82785

PM7_Total_Energy_ev -3882.79075

PM7_Electronic_Energy_ev -29750.39135

PM7_Dipole_Debye 2.82234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 317.09

PM7_COSMO_Volue_cubic_ang 385.79

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 2.7302773791939225

OPENEYE_Name (1-methoxycarbonylcyclopropyl) 3-[(1~{R})-1-phenylethyl]imidazole-4-carboxylate

SMILES c1ccc(cc1)C(C)n2cncc2C(=O)OC3(CC3)C(=O)OC

Canonical_SMILES COC(=O)C1(CC1)OC(=O)c1cncn1[C@@H](c1ccccc1)C

InChI 1/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3

InChI_3D 1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:15,16,1,2,3,4,5,12,13,6,7,17,8,9,10,11,14,18,19,20,21,23,22/E:(4,5)(6,7)(8,9)/rA:41cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;;;s12;s11s12s13;;;s8s15;s6d7;s7s9s17;d10;d11;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;/rC:.4923,7.053,0;1.3605,6.5568,0;-.3745,6.5542,0;1.3621,5.5516,0;-.3729,5.549,0;;1.3131,.9519,0;.4954,5.0426,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.4215,.017,0;-3.7406,1.5174,0;-2.8134,1.8921,0;-2.9517,.8998,0;1.498,3.2941,0;-3.3616,-1.714,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.466,2.2386,0;-4.4209,-.0176,0;-2.0006,.5911,0;-2.8919,-.8312,0;.4915,7.553,0;1.7928,6.8081,0;-.8075,6.8041,0;1.7962,5.3036,0;-.8063,5.2996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0054,1.9416,0;-4.1124,1.1831,0;-2.3137,1.9099,0;-2.9175,2.3811,0;1.4973,3.7941,0;1.998,3.2949,0;1.4988,2.7941,0;-2.9203,-1.9489,0;-3.803,-1.4791,0;-3.5965,-2.1554,0;-.002,3.2918,0;

Duplicates DB15411

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15411.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15411.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15411.sdf

Formula	C₁₇H₁₈N₂O₄
MW	314.34
InChIKey	DRAFVCKNYNQOKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	2.23
logP	2.3548
PSA	70.42
MR	82.4995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.82785
PM7_Total_Energy_ev	-3882.79075
PM7_Electronic_Energy_ev	-29750.39135
PM7_Dipole_Debye	2.82234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	317.09
PM7_COSMO_Volue_cubic_ang	385.79
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	2.7302773791939225
OPENEYE_Name	(1-methoxycarbonylcyclopropyl) 3-[(1~{R})-1-phenylethyl]imidazole-4-carboxylate
SMILES	c1ccc(cc1)C(C)n2cncc2C(=O)OC3(CC3)C(=O)OC
Canonical_SMILES	COC(=O)C1(CC1)OC(=O)c1cncn1[C@@H](c1ccccc1)C
InChI	1/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3
InChI_3D	1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:15,16,1,2,3,4,5,12,13,6,7,17,8,9,10,11,14,18,19,20,21,23,22/E:(4,5)(6,7)(8,9)/rA:41cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;;;s12;s11s12s13;;;s8s15;s6d7;s7s9s17;d10;d11;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;/rC:.4923,7.053,0;1.3605,6.5568,0;-.3745,6.5542,0;1.3621,5.5516,0;-.3729,5.549,0;;1.3131,.9519,0;.4954,5.0426,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.4215,.017,0;-3.7406,1.5174,0;-2.8134,1.8921,0;-2.9517,.8998,0;1.498,3.2941,0;-3.3616,-1.714,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.466,2.2386,0;-4.4209,-.0176,0;-2.0006,.5911,0;-2.8919,-.8312,0;.4915,7.553,0;1.7928,6.8081,0;-.8075,6.8041,0;1.7962,5.3036,0;-.8063,5.2996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0054,1.9416,0;-4.1124,1.1831,0;-2.3137,1.9099,0;-2.9175,2.3811,0;1.4973,3.7941,0;1.998,3.2949,0;1.4988,2.7941,0;-2.9203,-1.9489,0;-3.803,-1.4791,0;-3.5965,-2.1554,0;-.002,3.2918,0;
Duplicates	DB15411
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15411.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15411.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15411.sdf