CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198515 (2541435)

Formula C₁₈H₁₄N₄O₂

MW 318.33

InChIKey ROIUVZZDNGXMOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.58958

PSA 80.8

MR 86.8525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.23482

PM7_Total_Energy_ev -3731.95054

PM7_Electronic_Energy_ev -25980.50273

PM7_Dipole_Debye 3.59077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 352.03

PM7_COSMO_Volue_cubic_ang 381.53

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.46648204882719

OPENEYE_Name 3-[[4-[(2-formylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1cccc(c1)Cn2cc(nn2)COc3ccccc3C=O

Canonical_SMILES O=Cc1ccccc1OCc1nnn(c1)Cc1cccc(c1)C#N

InChI 1/C18H14N4O2/c19-9-14-4-3-5-15(8-14)10-22-11-17(20-21-22)13-24-18-7-2-1-6-16(18)12-23/h1-8,11-12H,10,13H2

InChI_3D 1S/C18H14N4O2/c19-9-14-4-3-5-15(8-14)10-22-11-17(20-21-22)13-24-18-7-2-1-6-16(18)12-23/h1-8,11-12H,10,13H2

AuxInfo 1/0/N:2,3,4,5,7,6,8,9,1,17,10,16,18,11,13,12,15,14,19,20,21,22,23,24/rA:38nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;;s1s5d9;d6;d7s9;d8s12;d10;s12;s13;s15;t1;s15;d20;s10s17s21;d16;s14s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s17;s18;s18;/rC:-.9316,4.6023,0;-3.8647,-2.2497,0;-3.2782,-1.4397,0;1.6694,4.105,0;.8012,4.6012,0;-3.4618,-3.165,0;1.671,3.0998,0;-2.2786,-1.5461,0;-.064,3.0972,0;;-.0656,4.1024,0;-2.4622,-3.2714,0;.8042,2.5908,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;.8058,1.5908,0;-.2823,-1.76,0;-1.7977,5.1022,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-3.4816,-.983,0;2.1017,4.3563,0;.8004,5.1012,0;-3.7568,-3.5687,0;2.1051,2.8518,0;-1.9854,-1.1411,0;-.4974,2.8478,0;-.4756,.1543,0;-1.5624,-4.241,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;

Duplicates CHEMBL5198515

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198515.sdf

Formula	C₁₈H₁₄N₄O₂
MW	318.33
InChIKey	ROIUVZZDNGXMOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.58958
PSA	80.8
MR	86.8525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.23482
PM7_Total_Energy_ev	-3731.95054
PM7_Electronic_Energy_ev	-25980.50273
PM7_Dipole_Debye	3.59077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	352.03
PM7_COSMO_Volue_cubic_ang	381.53
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.46648204882719
OPENEYE_Name	3-[[4-[(2-formylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)Cn2cc(nn2)COc3ccccc3C=O
Canonical_SMILES	O=Cc1ccccc1OCc1nnn(c1)Cc1cccc(c1)C#N
InChI	1/C18H14N4O2/c19-9-14-4-3-5-15(8-14)10-22-11-17(20-21-22)13-24-18-7-2-1-6-16(18)12-23/h1-8,11-12H,10,13H2
InChI_3D	1S/C18H14N4O2/c19-9-14-4-3-5-15(8-14)10-22-11-17(20-21-22)13-24-18-7-2-1-6-16(18)12-23/h1-8,11-12H,10,13H2
AuxInfo	1/0/N:2,3,4,5,7,6,8,9,1,17,10,16,18,11,13,12,15,14,19,20,21,22,23,24/rA:38nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;;s1s5d9;d6;d7s9;d8s12;d10;s12;s13;s15;t1;s15;d20;s10s17s21;d16;s14s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s17;s18;s18;/rC:-.9316,4.6023,0;-3.8647,-2.2497,0;-3.2782,-1.4397,0;1.6694,4.105,0;.8012,4.6012,0;-3.4618,-3.165,0;1.671,3.0998,0;-2.2786,-1.5461,0;-.064,3.0972,0;;-.0656,4.1024,0;-2.4622,-3.2714,0;.8042,2.5908,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;.8058,1.5908,0;-.2823,-1.76,0;-1.7977,5.1022,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-3.4816,-.983,0;2.1017,4.3563,0;.8004,5.1012,0;-3.7568,-3.5687,0;2.1051,2.8518,0;-1.9854,-1.1411,0;-.4974,2.8478,0;-.4756,.1543,0;-1.5624,-4.241,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;
Duplicates	CHEMBL5198515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198515.sdf