CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07232_p0_t1 (6630)

Formula C₁₃H₁₇N₄O

MW 245.3

InChIKey JNAHVYVRKWKWKQ-BTBFVEHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.5037

PSA 88.38

MR 73.831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.73745

PM7_Total_Energy_ev -2859.90339

PM7_Electronic_Energy_ev -20111.42179

PM7_Dipole_Debye 15.60341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.345

PM7_LUMO_Energy_ev -4.038

PM7_COSMO_Area_square_ang 267.9

PM7_COSMO_Volue_cubic_ang 295.94

PM7_Electron_Affinity_ev 4.038

PM7_Ionization_Energy_ev 12.345

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -8.1915

PM7_Electronigativity_ev 8.1915

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 8.077605904658721

OPENEYE_Name 2-[(2~{R})-2-methylpyrrolidin-1-ium-2-yl]-1~{H}-benzimidazole-4-carboxamide

SMILES c1cc(c2c(c1)[nH]c(n2)C3(CCC[NH2+]3)C)C(=O)N

Canonical_SMILES NC(=O)c1cccc2c1nc([nH]2)[C@@]1(C)CCC[NH2+]1

InChI 1/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/fC13H17N4O/h15-16H,14H2/q+1

InChI_3D 1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/t13-/m1/s1

AuxInfo 1/1/N:13,1,9,2,3,10,11,4,6,5,8,7,12,16,17,15,14,18/F:m/rA:35cCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;s9;s9;s7s10;s12;s5d7;s6s7;s8;s11s12;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s16;s17;s17;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;.8674,-2.5037,0;5.8459,.9016,0;4.9317,.4926,0;6.5144,.158,0;5.0358,-.5035,0;4.8542,-2.244,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;6.0187,-.711,0;.0011,-3.0032,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.5955,1.3344,0;6.2504,1.1956,0;4.4427,.3886,0;4.7767,.968,0;6.8485,.53,0;6.9198,-.1346,0;5.3514,-2.2959,0;4.3569,-2.1921,0;4.8023,-2.7413,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;6.4763,-.9125,0;5.8655,-1.1869,0;

Duplicates DB07232_p0_t1;DB07232_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p0_t1.sdf

Formula	C₁₃H₁₇N₄O
MW	245.3
InChIKey	JNAHVYVRKWKWKQ-BTBFVEHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.5037
PSA	88.38
MR	73.831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.73745
PM7_Total_Energy_ev	-2859.90339
PM7_Electronic_Energy_ev	-20111.42179
PM7_Dipole_Debye	15.60341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.345
PM7_LUMO_Energy_ev	-4.038
PM7_COSMO_Area_square_ang	267.9
PM7_COSMO_Volue_cubic_ang	295.94
PM7_Electron_Affinity_ev	4.038
PM7_Ionization_Energy_ev	12.345
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-8.1915
PM7_Electronigativity_ev	8.1915
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	8.077605904658721
OPENEYE_Name	2-[(2~{R})-2-methylpyrrolidin-1-ium-2-yl]-1~{H}-benzimidazole-4-carboxamide
SMILES	c1cc(c2c(c1)[nH]c(n2)C3(CCC[NH2+]3)C)C(=O)N
Canonical_SMILES	NC(=O)c1cccc2c1nc([nH]2)[C@@]1(C)CCC[NH2+]1
InChI	1/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/fC13H17N4O/h15-16H,14H2/q+1
InChI_3D	1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/t13-/m1/s1
AuxInfo	1/1/N:13,1,9,2,3,10,11,4,6,5,8,7,12,16,17,15,14,18/F:m/rA:35cCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;s9;s9;s7s10;s12;s5d7;s6s7;s8;s11s12;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s16;s17;s17;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;.8674,-2.5037,0;5.8459,.9016,0;4.9317,.4926,0;6.5144,.158,0;5.0358,-.5035,0;4.8542,-2.244,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;6.0187,-.711,0;.0011,-3.0032,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.5955,1.3344,0;6.2504,1.1956,0;4.4427,.3886,0;4.7767,.968,0;6.8485,.53,0;6.9198,-.1346,0;5.3514,-2.2959,0;4.3569,-2.1921,0;4.8023,-2.7413,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;6.4763,-.9125,0;5.8655,-1.1869,0;
Duplicates	DB07232_p0_t1;DB07232_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p0_t1.sdf