CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195927_t0 (2538676)

Formula C₂₃H₁₉N₅O₂

MW 397.44

InChIKey NYIDYABZMDBLMU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.9736

PSA 88.86

MR 115.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.47869

PM7_Total_Energy_ev -4600.01467

PM7_Electronic_Energy_ev -34893.28659

PM7_Dipole_Debye 5.39753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 425.58

PM7_COSMO_Volue_cubic_ang 459.64

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.853785128205128

OPENEYE_Name 5-[2-(4-benzyloxyphenyl)-1~{H}-benzimidazol-5-yl]-~{N}-methyl-1,3,4-oxadiazol-2-amine

SMILES c1ccc(cc1)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)c5nnc(o5)NC

Canonical_SMILES CNc1nnc(o1)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C23H19N5O2/c1-24-23-28-27-22(30-23)17-9-12-19-20(13-17)26-21(25-19)16-7-10-18(11-8-16)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H19N5O2/c1-24-23-28-27-22(30-23)17-9-12-19-20(13-17)26-21(25-19)16-7-10-18(11-8-16)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:22,1,2,3,7,8,5,6,4,10,11,9,12,23,15,13,14,18,17,16,19,20,21,28,27,24,25,26,30,29/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s5d6;s4d12;d7s8;s12;s9d16;s10d11;s13;s14;;;s15;s16d19;d20;d21s25;s17s19;s21s22;s20s21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s27;s28;/rC:9.3012,2.9699,0;9.8038,2.1053,0;8.3012,2.9727,0;;4.7832,.364,0;4.7834,-1.371,0;9.3012,1.2347,0;7.7986,2.1021,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;8.2961,1.2287,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.4488,-1.8482,0;-4.0288,-2.5578,0;7.7961,.3627,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;-1.784,-1.1006,0;7.2962,-.5034,0;9.5512,3.4029,0;10.3038,2.106,0;8.0518,3.4061,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;9.5525,.8025,0;7.2986,2.1036,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-3.6234,-2.8504,0;-4.4343,-2.2652,0;-4.3214,-2.9633,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;-3.6485,-1.2908,0;

Duplicates CHEMBL5195927_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t0.sdf

Formula	C₂₃H₁₉N₅O₂
MW	397.44
InChIKey	NYIDYABZMDBLMU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.9736
PSA	88.86
MR	115.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.47869
PM7_Total_Energy_ev	-4600.01467
PM7_Electronic_Energy_ev	-34893.28659
PM7_Dipole_Debye	5.39753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	425.58
PM7_COSMO_Volue_cubic_ang	459.64
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.853785128205128
OPENEYE_Name	5-[2-(4-benzyloxyphenyl)-1~{H}-benzimidazol-5-yl]-~{N}-methyl-1,3,4-oxadiazol-2-amine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)c5nnc(o5)NC
Canonical_SMILES	CNc1nnc(o1)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C23H19N5O2/c1-24-23-28-27-22(30-23)17-9-12-19-20(13-17)26-21(25-19)16-7-10-18(11-8-16)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H19N5O2/c1-24-23-28-27-22(30-23)17-9-12-19-20(13-17)26-21(25-19)16-7-10-18(11-8-16)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:22,1,2,3,7,8,5,6,4,10,11,9,12,23,15,13,14,18,17,16,19,20,21,28,27,24,25,26,30,29/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s5d6;s4d12;d7s8;s12;s9d16;s10d11;s13;s14;;;s15;s16d19;d20;d21s25;s17s19;s21s22;s20s21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s27;s28;/rC:9.3012,2.9699,0;9.8038,2.1053,0;8.3012,2.9727,0;;4.7832,.364,0;4.7834,-1.371,0;9.3012,1.2347,0;7.7986,2.1021,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;8.2961,1.2287,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.4488,-1.8482,0;-4.0288,-2.5578,0;7.7961,.3627,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;-1.784,-1.1006,0;7.2962,-.5034,0;9.5512,3.4029,0;10.3038,2.106,0;8.0518,3.4061,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;9.5525,.8025,0;7.2986,2.1036,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-3.6234,-2.8504,0;-4.4343,-2.2652,0;-4.3214,-2.9633,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;-3.6485,-1.2908,0;
Duplicates	CHEMBL5195927_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t0.sdf