CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190594 (104532)

Formula C₂₀H₁₅N₃

MW 297.36

InChIKey PTRXHNZMFWUITP-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.8057

PSA 41.57

MR 92.6907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.92059

PM7_Total_Energy_ev -3216.173

PM7_Electronic_Energy_ev -23930.4431

PM7_Dipole_Debye 6.102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 325.11

PM7_COSMO_Volue_cubic_ang 363.22

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.8548011363636365

OPENEYE_Name 3-(4,5-diphenyl-1~{H}-imidazol-2-yl)pyridine

SMILES c1ccc(cc1)c2c([nH]c(n2)c3cccnc3)c4ccccc4

Canonical_SMILES c1ccc(cn1)c1nc(c([nH]1)c1ccccc1)c1ccccc1

InChI 1/C20H15N3/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)23-20(22-18)17-12-7-13-21-14-17/h1-14H,(H,22,23)/f/h22H

InChI_3D 1S/C20H15N3/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)23-20(22-18)17-12-7-13-21-14-17/h1-14H,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)(18,19)(22,23)/F:2,1,5,6,3,4,7,10,11,8,9,12,13,14,16,15,17,19,18,20,21,23,22/E:(3,4)(5,6)(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;s15;s16d18;s17;d13s14;s18d20;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;/rC:7.0592,.0448,0;4.0415,-3.9573,0;6.6537,-.8693,0;6.4749,.8564,0;3.0467,-3.8559,0;4.6315,-3.1498,0;-.8675,.4975,0;5.6539,-.973,0;5.475,.7528,0;2.6376,-2.9377,0;4.2224,-2.2316,0;;-.8675,1.5027,0;.8675,1.5027,0;5.0595,-.1624,0;3.2234,-2.1209,0;.8675,.4975,0;3.3188,-.3428,0;2.8164,-1.2075,0;1.7328,-.0038,0;0,2.0104,0;2.6488,.4014,0;1.8373,-1.0028,0;7.5565,.0964,0;4.245,-4.414,0;6.9476,-1.2739,0;6.6796,1.3126,0;2.7535,-4.2609,0;5.1287,-3.2027,0;-1.3001,.2469,0;5.4512,-1.43,0;5.1829,1.1586,0;2.1401,-2.8871,0;4.5174,-1.8279,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4662,-1.3378,0;

Duplicates ChEBI190594

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190594.sdf

Formula	C₂₀H₁₅N₃
MW	297.36
InChIKey	PTRXHNZMFWUITP-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.8057
PSA	41.57
MR	92.6907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.92059
PM7_Total_Energy_ev	-3216.173
PM7_Electronic_Energy_ev	-23930.4431
PM7_Dipole_Debye	6.102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	325.11
PM7_COSMO_Volue_cubic_ang	363.22
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.8548011363636365
OPENEYE_Name	3-(4,5-diphenyl-1~{H}-imidazol-2-yl)pyridine
SMILES	c1ccc(cc1)c2c([nH]c(n2)c3cccnc3)c4ccccc4
Canonical_SMILES	c1ccc(cn1)c1nc(c([nH]1)c1ccccc1)c1ccccc1
InChI	1/C20H15N3/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)23-20(22-18)17-12-7-13-21-14-17/h1-14H,(H,22,23)/f/h22H
InChI_3D	1S/C20H15N3/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)23-20(22-18)17-12-7-13-21-14-17/h1-14H,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)(18,19)(22,23)/F:2,1,5,6,3,4,7,10,11,8,9,12,13,14,16,15,17,19,18,20,21,23,22/E:(3,4)(5,6)(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;s15;s16d18;s17;d13s14;s18d20;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;/rC:7.0592,.0448,0;4.0415,-3.9573,0;6.6537,-.8693,0;6.4749,.8564,0;3.0467,-3.8559,0;4.6315,-3.1498,0;-.8675,.4975,0;5.6539,-.973,0;5.475,.7528,0;2.6376,-2.9377,0;4.2224,-2.2316,0;;-.8675,1.5027,0;.8675,1.5027,0;5.0595,-.1624,0;3.2234,-2.1209,0;.8675,.4975,0;3.3188,-.3428,0;2.8164,-1.2075,0;1.7328,-.0038,0;0,2.0104,0;2.6488,.4014,0;1.8373,-1.0028,0;7.5565,.0964,0;4.245,-4.414,0;6.9476,-1.2739,0;6.6796,1.3126,0;2.7535,-4.2609,0;5.1287,-3.2027,0;-1.3001,.2469,0;5.4512,-1.43,0;5.1829,1.1586,0;2.1401,-2.8871,0;4.5174,-1.8279,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4662,-1.3378,0;
Duplicates	ChEBI190594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190594.sdf