CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196752 (2539576)

Formula C₁₈H₁₇N₃O₂

MW 307.35

InChIKey OEBRLJXULYLFGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.0263

PSA 57.01

MR 87.1035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.91387

PM7_Total_Energy_ev -3587.132

PM7_Electronic_Energy_ev -25695.80824

PM7_Dipole_Debye 2.40355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 341.83

PM7_COSMO_Volue_cubic_ang 375.2

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.8753597478231367

OPENEYE_Name 2-[[1-(o-tolylmethyl)triazol-4-yl]methoxy]benzaldehyde

SMILES c1ccc(c(c1)C=O)OCc2cn(nn2)Cc3ccccc3C

Canonical_SMILES O=Cc1ccccc1OCc1nnn(c1)Cc1ccccc1C

InChI 1/C18H17N3O2/c1-14-6-2-3-7-15(14)10-21-11-17(19-20-21)13-23-18-9-5-4-8-16(18)12-22/h2-9,11-12H,10,13H2,1H3

InChI_3D 1S/C18H17N3O2/c1-14-6-2-3-7-15(14)10-21-11-17(19-20-21)13-23-18-9-5-4-8-16(18)12-22/h2-9,11-12H,10,13H2,1H3

AuxInfo 1/0/N:16,2,3,1,4,6,7,5,8,17,9,15,18,11,12,10,14,13,19,20,21,22,23/rA:40nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5;d6;d7s11;d8s10;d9;s10;s11;s12;s14;s14;d19;s9s17s20;d15;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s16;s17;s17;s18;s18;/rC:-3.8647,-2.2497,0;.8012,4.6012,0;1.6694,4.105,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-.0656,4.1024,0;1.671,3.0998,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-.064,3.0972,0;.8042,2.5908,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;-.9308,2.5984,0;.8058,1.5908,0;-.2823,-1.76,0;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;.8004,5.1012,0;2.1017,4.3563,0;-3.4816,-.983,0;-3.7568,-3.5687,0;-.4986,4.3523,0;2.1051,2.8518,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;-.6814,2.165,0;-1.1802,3.0318,0;-1.3641,2.349,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;

Duplicates CHEMBL5196752

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196752.sdf

Formula	C₁₈H₁₇N₃O₂
MW	307.35
InChIKey	OEBRLJXULYLFGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.0263
PSA	57.01
MR	87.1035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.91387
PM7_Total_Energy_ev	-3587.132
PM7_Electronic_Energy_ev	-25695.80824
PM7_Dipole_Debye	2.40355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	341.83
PM7_COSMO_Volue_cubic_ang	375.2
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.8753597478231367
OPENEYE_Name	2-[[1-(o-tolylmethyl)triazol-4-yl]methoxy]benzaldehyde
SMILES	c1ccc(c(c1)C=O)OCc2cn(nn2)Cc3ccccc3C
Canonical_SMILES	O=Cc1ccccc1OCc1nnn(c1)Cc1ccccc1C
InChI	1/C18H17N3O2/c1-14-6-2-3-7-15(14)10-21-11-17(19-20-21)13-23-18-9-5-4-8-16(18)12-22/h2-9,11-12H,10,13H2,1H3
InChI_3D	1S/C18H17N3O2/c1-14-6-2-3-7-15(14)10-21-11-17(19-20-21)13-23-18-9-5-4-8-16(18)12-22/h2-9,11-12H,10,13H2,1H3
AuxInfo	1/0/N:16,2,3,1,4,6,7,5,8,17,9,15,18,11,12,10,14,13,19,20,21,22,23/rA:40nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;d5;d6;d7s11;d8s10;d9;s10;s11;s12;s14;s14;d19;s9s17s20;d15;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s16;s17;s17;s18;s18;/rC:-3.8647,-2.2497,0;.8012,4.6012,0;1.6694,4.105,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-.0656,4.1024,0;1.671,3.0998,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-.064,3.0972,0;.8042,2.5908,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;-.9308,2.5984,0;.8058,1.5908,0;-.2823,-1.76,0;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;.8004,5.1012,0;2.1017,4.3563,0;-3.4816,-.983,0;-3.7568,-3.5687,0;-.4986,4.3523,0;2.1051,2.8518,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;-.6814,2.165,0;-1.1802,3.0318,0;-1.3641,2.349,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;
Duplicates	CHEMBL5196752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196752.sdf