CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195927_t1 (2538677)

Formula C₂₃H₁₉N₅O₂

MW 397.44

InChIKey NYIDYABZMDBLMU-PWIKPTQSNA-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 93.54319

PM7_Total_Energy_ev -4600.01195

PM7_Electronic_Energy_ev -34877.77948

PM7_Dipole_Debye 8.21233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 426.52

PM7_COSMO_Volue_cubic_ang 460.47

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.9872957297012763

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

SMILES c1ccc(cc1)COc2ccc(cc2)c3[nH]c4cc(ccc4n3)c5nnc(o5)NC

Canonical_SMILES CNc1nnc(o1)c1ccc2c(c1)[nH]c(n2)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/h24,26H

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;s16s19;d20;d21s25;s17d19;s21s22;s20s21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s28;/rC:9.3012,3.9757,0;9.8038,3.1111,0;8.3012,3.9785,0;;4.7832,1.3698,0;4.7834,-.3652,0;9.3012,2.2405,0;7.7986,3.1079,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;8.2961,2.2345,0;1.736,1.0058,0;1.736,-.0013,0;6.2962,.5024,0;3.2858,.5022,0;-.8675,1.5033,0;-2.4524,1.8377,0;-4.0355,2.5404,0;7.7961,1.3685,0;2.6938,1.3168,0;-.9761,2.4989,0;-1.956,2.7057,0;2.6938,-.3126,0;-3.4468,1.732,0;-1.7844,1.0929,0;7.2962,.5024,0;9.5512,4.4087,0;10.3038,3.1118,0;8.0518,4.4119,0;-.4327,-.2506,0;4.5326,1.8024,0;4.5327,-.7979,0;9.5525,1.8083,0;7.2986,3.1094,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;.868,2.0137,0;-3.6313,2.8347,0;-4.4397,2.2461,0;-4.3298,2.9446,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;-3.6497,1.275,0;

Duplicates CHEMBL5195927_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t1.sdf

Formula	C₂₃H₁₉N₅O₂
MW	397.44
InChIKey	NYIDYABZMDBLMU-PWIKPTQSNA-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	93.54319
PM7_Total_Energy_ev	-4600.01195
PM7_Electronic_Energy_ev	-34877.77948
PM7_Dipole_Debye	8.21233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	426.52
PM7_COSMO_Volue_cubic_ang	460.47
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.9872957297012763
OPENEYE_Name	5-[2-(4-benzyloxyphenyl)-3~{H}-benzimidazol-5-yl]-~{N}-methyl-1,3,4-oxadiazol-2-amine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3[nH]c4cc(ccc4n3)c5nnc(o5)NC
Canonical_SMILES	CNc1nnc(o1)c1ccc2c(c1)[nH]c(n2)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/h24,26H
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;s16s19;d20;d21s25;s17d19;s21s22;s20s21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s28;/rC:9.3012,3.9757,0;9.8038,3.1111,0;8.3012,3.9785,0;;4.7832,1.3698,0;4.7834,-.3652,0;9.3012,2.2405,0;7.7986,3.1079,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;8.2961,2.2345,0;1.736,1.0058,0;1.736,-.0013,0;6.2962,.5024,0;3.2858,.5022,0;-.8675,1.5033,0;-2.4524,1.8377,0;-4.0355,2.5404,0;7.7961,1.3685,0;2.6938,1.3168,0;-.9761,2.4989,0;-1.956,2.7057,0;2.6938,-.3126,0;-3.4468,1.732,0;-1.7844,1.0929,0;7.2962,.5024,0;9.5512,4.4087,0;10.3038,3.1118,0;8.0518,4.4119,0;-.4327,-.2506,0;4.5326,1.8024,0;4.5327,-.7979,0;9.5525,1.8083,0;7.2986,3.1094,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;.868,2.0137,0;-3.6313,2.8347,0;-4.4397,2.2461,0;-4.3298,2.9446,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;-3.6497,1.275,0;
Duplicates	CHEMBL5195927_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195927_t1.sdf