CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185294_s0_t1 (2527068)

Formula C₁₄H₁₈N₃O₂

MW 260.32

InChIKey DTGUYIAZKKCFHL-BGVYECNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.8548

PSA 59.91

MR 73.0342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.90546

PM7_Total_Energy_ev -3102.18522

PM7_Electronic_Energy_ev -20943.19879

PM7_Dipole_Debye 14.71172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.992

PM7_LUMO_Energy_ev -5.733

PM7_COSMO_Area_square_ang 303.27

PM7_COSMO_Volue_cubic_ang 329.19

PM7_Electron_Affinity_ev 5.733

PM7_Ionization_Energy_ev 11.992

PM7_Energy_Gap_ev 6.259

PM7_Global_Hardness_ev 3.1295

PM7_Global_Softness_ev 0.3195398625978591

PM7_Chemical_Potential_ev -8.8625

PM7_Electronigativity_ev 8.8625

PM7_Back_Donation_Energy_ev -0.782375

PM7_Electrophilicity_ev 12.548954505512063

OPENEYE_Name 2-[[1-[(1~{R})-1-methylpropyl]-2~{H}-triazol-1-ium-4-yl]methoxy]benzaldehyde

SMILES c1ccc(c(c1)C=O)OCc2c[n+]([nH]n2)C(C)CC

Canonical_SMILES CC[C@H](n1[nH]nc(c1)COc1ccccc1C=O)C

InChI 1/C14H17N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3/p+1/fC14H18N3O2/h16H/q+1

InChI_3D 1S/C14H18N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3,(H,15,16)/t11-/m1/s1

AuxInfo 1/5/N:10,11,13,1,2,3,4,5,9,12,14,6,8,7,15,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6;;;s8;s10;s11s13;d8;s15;d5s14s16;d9;s7s12;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-3.8647,-2.2497,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;-1.1954,2.3377,0;1.8046,2.3423,0;-.2823,-1.76,0;-.1954,2.3393,0;.8046,2.3408,0;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;-3.7568,-3.5687,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;-1.1946,1.8377,0;-1.1961,2.8377,0;-1.6954,2.337,0;1.8039,2.8423,0;1.8054,1.8423,0;2.3046,2.3431,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.1961,2.8393,0;-.1946,1.8393,0;.8039,2.8408,0;2.0955,.1538,0;

Duplicates CHEMBL5185294_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t1.sdf

Formula	C₁₄H₁₈N₃O₂
MW	260.32
InChIKey	DTGUYIAZKKCFHL-BGVYECNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.8548
PSA	59.91
MR	73.0342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.90546
PM7_Total_Energy_ev	-3102.18522
PM7_Electronic_Energy_ev	-20943.19879
PM7_Dipole_Debye	14.71172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.992
PM7_LUMO_Energy_ev	-5.733
PM7_COSMO_Area_square_ang	303.27
PM7_COSMO_Volue_cubic_ang	329.19
PM7_Electron_Affinity_ev	5.733
PM7_Ionization_Energy_ev	11.992
PM7_Energy_Gap_ev	6.259
PM7_Global_Hardness_ev	3.1295
PM7_Global_Softness_ev	0.3195398625978591
PM7_Chemical_Potential_ev	-8.8625
PM7_Electronigativity_ev	8.8625
PM7_Back_Donation_Energy_ev	-0.782375
PM7_Electrophilicity_ev	12.548954505512063
OPENEYE_Name	2-[[1-[(1~{R})-1-methylpropyl]-2~{H}-triazol-1-ium-4-yl]methoxy]benzaldehyde
SMILES	c1ccc(c(c1)C=O)OCc2c[n+]([nH]n2)C(C)CC
Canonical_SMILES	CC[C@H](n1[nH]nc(c1)COc1ccccc1C=O)C
InChI	1/C14H17N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3/p+1/fC14H18N3O2/h16H/q+1
InChI_3D	1S/C14H18N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3,(H,15,16)/t11-/m1/s1
AuxInfo	1/5/N:10,11,13,1,2,3,4,5,9,12,14,6,8,7,15,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6;;;s8;s10;s11s13;d8;s15;d5s14s16;d9;s7s12;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-3.8647,-2.2497,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;-1.1954,2.3377,0;1.8046,2.3423,0;-.2823,-1.76,0;-.1954,2.3393,0;.8046,2.3408,0;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;-3.7568,-3.5687,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;-1.1946,1.8377,0;-1.1961,2.8377,0;-1.6954,2.337,0;1.8039,2.8423,0;1.8054,1.8423,0;2.3046,2.3431,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.1961,2.8393,0;-.1946,1.8393,0;.8039,2.8408,0;2.0955,.1538,0;
Duplicates	CHEMBL5185294_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t1.sdf