CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190301 (2532500)

Formula C₁₆H₁₇N₃O₂

MW 283.33

InChIKey HHSYKHYTPYUOGL-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.8238

PSA 70.92

MR 81.9609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.31529

PM7_Total_Energy_ev -3342.85386

PM7_Electronic_Energy_ev -22626.08476

PM7_Dipole_Debye 2.98814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 322.77

PM7_COSMO_Volue_cubic_ang 338.8

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.0504001303780965

OPENEYE_Name ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)furan-2-carboxamide

SMILES c1cc(oc1)C(=O)Nc2nc3ccc(cc3[nH]2)CCCC

Canonical_SMILES CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)c1ccco1

InChI 1/C16H17N3O2/c1-2-3-5-11-7-8-12-13(10-11)18-16(17-12)19-15(20)14-6-4-9-21-14/h4,6-10H,2-3,5H2,1H3,(H2,17,18,19,20)/f/h18-19H

InChI_3D 1S/C16H17N3O2/c1-2-3-5-11-7-8-12-13(10-11)18-16(17-12)19-15(20)14-6-4-9-21-14/h4,6-10H,2-3,5H2,1H3,(H2,17,18,19,20)

AuxInfo 1/1/N:13,15,16,1,14,4,2,3,6,5,7,8,9,10,12,11,17,18,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;s10;;s7;s13;s14s15;s8d11;s9s11;s11s12;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:7.3282,1.87,0;;.868,-.4979,0;6.3752,2.1781,0;.868,1.5137,0;7.327,.8701,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;5.7857,1.3684,0;3.2858,.5022,0;4.7857,1.3683,0;-3.4699,2.9957,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2857,2.2343,0;6.3771,.5563,0;7.7326,2.164,0;-.4327,-.2506,0;.8677,-.9979,0;6.2206,2.6536,0;.868,2.0137,0;7.7321,.5769,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5190301

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190301.sdf

Formula	C₁₆H₁₇N₃O₂
MW	283.33
InChIKey	HHSYKHYTPYUOGL-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.8238
PSA	70.92
MR	81.9609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.31529
PM7_Total_Energy_ev	-3342.85386
PM7_Electronic_Energy_ev	-22626.08476
PM7_Dipole_Debye	2.98814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	322.77
PM7_COSMO_Volue_cubic_ang	338.8
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.0504001303780965
OPENEYE_Name	~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2nc3ccc(cc3[nH]2)CCCC
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)c1ccco1
InChI	1/C16H17N3O2/c1-2-3-5-11-7-8-12-13(10-11)18-16(17-12)19-15(20)14-6-4-9-21-14/h4,6-10H,2-3,5H2,1H3,(H2,17,18,19,20)/f/h18-19H
InChI_3D	1S/C16H17N3O2/c1-2-3-5-11-7-8-12-13(10-11)18-16(17-12)19-15(20)14-6-4-9-21-14/h4,6-10H,2-3,5H2,1H3,(H2,17,18,19,20)
AuxInfo	1/1/N:13,15,16,1,14,4,2,3,6,5,7,8,9,10,12,11,17,18,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;s10;;s7;s13;s14s15;s8d11;s9s11;s11s12;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:7.3282,1.87,0;;.868,-.4979,0;6.3752,2.1781,0;.868,1.5137,0;7.327,.8701,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;5.7857,1.3684,0;3.2858,.5022,0;4.7857,1.3683,0;-3.4699,2.9957,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2857,2.2343,0;6.3771,.5563,0;7.7326,2.164,0;-.4327,-.2506,0;.8677,-.9979,0;6.2206,2.6536,0;.868,2.0137,0;7.7321,.5769,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5190301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190301.sdf