CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00643 (706)

Formula C₁₆H₁₃N₃O₃

MW 295.3

InChIKey OPXLLQIJSORQAM-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.0452

PSA 84.08

MR 81.7549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.74592

PM7_Total_Energy_ev -3584.2178

PM7_Electronic_Energy_ev -23765.32648

PM7_Dipole_Debye 3.31786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 313.35

PM7_COSMO_Volue_cubic_ang 332.16

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 3.067394188003366

OPENEYE_Name methyl ~{N}-(6-benzoyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1ccc(cc1)C(=O)c2ccc3c(c2)[nH]c(n3)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccccc1

InChI 1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h18-19H

InChI_3D 1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,17,18,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9s10;;;s11d13;s12s13;s13s15;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;;.868,-.4979,0;.868,1.5137,0;-.8726,3.2533,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-.8675,1.5033,0;4.7857,1.3683,0;6.2857,2.2344,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-1.732,1.0008,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.7187,1.9845,0;5.8527,2.4844,0;6.5357,2.6675,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates DB00643

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00643.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00643.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00643.sdf

Formula	C₁₆H₁₃N₃O₃
MW	295.3
InChIKey	OPXLLQIJSORQAM-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.0452
PSA	84.08
MR	81.7549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.74592
PM7_Total_Energy_ev	-3584.2178
PM7_Electronic_Energy_ev	-23765.32648
PM7_Dipole_Debye	3.31786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	313.35
PM7_COSMO_Volue_cubic_ang	332.16
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	3.067394188003366
OPENEYE_Name	methyl ~{N}-(6-benzoyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1ccc(cc1)C(=O)c2ccc3c(c2)[nH]c(n3)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccccc1
InChI	1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h18-19H
InChI_3D	1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,17,18,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9s10;;;s11d13;s12s13;s13s15;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;;.868,-.4979,0;.868,1.5137,0;-.8726,3.2533,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-.8675,1.5033,0;4.7857,1.3683,0;6.2857,2.2344,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-1.732,1.0008,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.7187,1.9845,0;5.8527,2.4844,0;6.5357,2.6675,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	DB00643
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00643.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00643.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00643.sdf