CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13465_t1 (11214)

Formula C₁₃H₁₃N₃O₃

MW 259.26

InChIKey OXLKOMYHDYVIDM-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

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 1.92

logP 2.4069

PSA 84.08

MR 69.5749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.61139

PM7_Total_Energy_ev -3214.87712

PM7_Electronic_Energy_ev -20089.66794

PM7_Dipole_Debye 7.97906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 283.41

PM7_COSMO_Volue_cubic_ang 295.49

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 3.1122962368197795

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

SMILES c1cc2c(cc1C(=O)C3CC3)[nH]c(n2)NC(=O)OC

Canonical_SMILES COC(=O)Nc1[nH]c2c(n1)ccc(c2)C(=O)C1CC1

InChI 1/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)/f/h15-16H

InChI_3D 1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

AuxInfo 1/1/N:13,10,11,1,2,3,12,4,6,5,8,7,9,15,14,16,17,18,19/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;;;s10;s8s10s11;;s5s7;s6d7;s7s9;d8;d9;s9s13;s1;s2;s3;s10;s10;s11;s11;s12;s13;s13;s13;s14;s16;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;-.8675,1.5033,0;4.7857,1.3683,0;-2.3788,1.7659,0;-2.7185,.8253,0;-1.732,1.0008,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;-.8704,2.5033,0;4.2857,2.2343,0;5.7857,1.3684,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-2.8126,2.0146,0;-2.0587,2.15,0;-2.7175,.3253,0;-3.211,.9111,0;-1.56,.5313,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates DB13465_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t1.sdf

Formula	C₁₃H₁₃N₃O₃
MW	259.26
InChIKey	OXLKOMYHDYVIDM-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
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	1.92
logP	2.4069
PSA	84.08
MR	69.5749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.61139
PM7_Total_Energy_ev	-3214.87712
PM7_Electronic_Energy_ev	-20089.66794
PM7_Dipole_Debye	7.97906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	283.41
PM7_COSMO_Volue_cubic_ang	295.49
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	3.1122962368197795
OPENEYE_Name	methyl ~{N}-[6-(cyclopropanecarbonyl)-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc2c(cc1C(=O)C3CC3)[nH]c(n2)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1[nH]c2c(n1)ccc(c2)C(=O)C1CC1
InChI	1/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)/f/h15-16H
InChI_3D	1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)
AuxInfo	1/1/N:13,10,11,1,2,3,12,4,6,5,8,7,9,15,14,16,17,18,19/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;;;s10;s8s10s11;;s5s7;s6d7;s7s9;d8;d9;s9s13;s1;s2;s3;s10;s10;s11;s11;s12;s13;s13;s13;s14;s16;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;-.8675,1.5033,0;4.7857,1.3683,0;-2.3788,1.7659,0;-2.7185,.8253,0;-1.732,1.0008,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;-.8704,2.5033,0;4.2857,2.2343,0;5.7857,1.3684,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-2.8126,2.0146,0;-2.0587,2.15,0;-2.7175,.3253,0;-3.211,.9111,0;-1.56,.5313,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	DB13465_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t1.sdf