CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13465_t0 (11213)

Formula C₁₃H₁₃N₃O₃

MW 259.26

InChIKey OXLKOMYHDYVIDM-VTORVXMGNA-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 -40.60497

PM7_Total_Energy_ev -3215.36713

PM7_Electronic_Energy_ev -20168.75319

PM7_Dipole_Debye 5.45029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 281.63

PM7_COSMO_Volue_cubic_ang 293.49

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.9617184266856937

OPENEYE_Name methyl ~{N}-[5-(cyclopropanecarbonyl)-1~{H}-benzimidazol-2-yl]carbamate

SMILES c1cc2c(cc1C(=O)C3CC3)nc([nH]2)NC(=O)OC

Canonical_SMILES COC(=O)Nc1[nH]c2c(n1)cc(cc2)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/h14,16H

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;;s5d7;s6s7;s7s9;d8;d9;s9s13;s1;s2;s3;s10;s10;s11;s11;s12;s13;s13;s13;s15;s16;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;-1.8502,-2.6831,0;-1.2066,-3.4485,0;-.8639,-2.507,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-1.732,-1.0082,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.2829,-2.9337,0;-2.0221,-2.2135,0;-.7735,-3.6983,0;-1.5278,-3.8317,0;-.3715,-2.5935,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates DB13465_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t0.sdf

Formula	C₁₃H₁₃N₃O₃
MW	259.26
InChIKey	OXLKOMYHDYVIDM-VTORVXMGNA-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	-40.60497
PM7_Total_Energy_ev	-3215.36713
PM7_Electronic_Energy_ev	-20168.75319
PM7_Dipole_Debye	5.45029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	281.63
PM7_COSMO_Volue_cubic_ang	293.49
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.9617184266856937
OPENEYE_Name	methyl ~{N}-[5-(cyclopropanecarbonyl)-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc2c(cc1C(=O)C3CC3)nc([nH]2)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1[nH]c2c(n1)cc(cc2)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/h14,16H
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;;s5d7;s6s7;s7s9;d8;d9;s9s13;s1;s2;s3;s10;s10;s11;s11;s12;s13;s13;s13;s15;s16;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;-1.8502,-2.6831,0;-1.2066,-3.4485,0;-.8639,-2.507,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-1.732,-1.0082,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.2829,-2.9337,0;-2.0221,-2.2135,0;-.7735,-3.6983,0;-1.5278,-3.8317,0;-.3715,-2.5935,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	DB13465_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13465_t0.sdf