CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195492_t1 (108558)

Formula C₂₂H₂₃N₃

MW 329.44

InChIKey PEJKYGDFDVFAGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 6.3533

PSA 37.61

MR 103.497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.08973

PM7_Total_Energy_ev -3569.62006

PM7_Electronic_Energy_ev -28816.11025

PM7_Dipole_Debye 2.60369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 369.25

PM7_COSMO_Volue_cubic_ang 417.44

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.1651080340264652

OPENEYE_Name (~{E})-(2-methyl-4-quinolyl)-(4-phenylcyclohexyl)diazene

SMILES c1ccc(cc1)C2CCC(CC2)N=Nc3cc(nc4c3cccc4)C

Canonical_SMILES Cc1cc(/N=N/[C@@H]2CC[C@H](CC2)c2ccccc2)c2c(n1)cccc2

InChI 1/C22H23N3/c1-16-15-22(20-9-5-6-10-21(20)23-16)25-24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-10,15,18-19H,11-14H2,1H3

InChI_3D 1S/C22H23N3/c1-16-15-22(20-9-5-6-10-21(20)23-16)25-24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-10,15,18-19H,11-14H2,1H3/b25-24+/t18-,19-

AuxInfo 1/0/N:22,1,3,4,2,5,7,8,6,9,19,20,17,18,10,15,12,21,16,11,13,14,23,24,25/E:(3,4)(7,8)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10;;s16;s16;s17;s18;s12s19s20;s15;s13d15;s16;s14w24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:4.7019,-9.0688,0;;5.5737,-8.5787,0;3.8387,-8.564,0;0,1.0089,0;.8707,-.4993,0;5.5822,-7.5736,0;3.8473,-7.5588,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.7191,-7.0585,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4518,-3.7601,0;3.1009,-4.6965,0;4.4373,-3.59,0;3.742,-5.4708,0;5.0783,-4.3642,0;4.7339,-5.3086,0;4.3535,1.4968,0;2.6125,1.5125,0;3.4615,-2.0101,0;2.5983,-1.5053,0;4.6977,-9.5688,0;-.4326,-.2506,0;6.0042,-8.833,0;3.4039,-8.8109,0;-.4338,1.2576,0;.8712,-.9993,0;6.0181,-7.3285,0;3.4157,-7.3064,0;.8707,2.0185,0;3.9121,-.2597,0;2.9601,-3.6696,0;2.67,-4.4429,0;2.7766,-5.0771,0;4.8717,-3.3424,0;4.2684,-3.1194,0;3.3069,-5.7171,0;3.9081,-5.9424,0;5.5107,-4.6154,0;5.4015,-3.9827,0;5.226,-5.3976,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;

Duplicates ChEBI195492_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t1.sdf

Formula	C₂₂H₂₃N₃
MW	329.44
InChIKey	PEJKYGDFDVFAGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	6.3533
PSA	37.61
MR	103.497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.08973
PM7_Total_Energy_ev	-3569.62006
PM7_Electronic_Energy_ev	-28816.11025
PM7_Dipole_Debye	2.60369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	369.25
PM7_COSMO_Volue_cubic_ang	417.44
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.1651080340264652
OPENEYE_Name	(~{E})-(2-methyl-4-quinolyl)-(4-phenylcyclohexyl)diazene
SMILES	c1ccc(cc1)C2CCC(CC2)N=Nc3cc(nc4c3cccc4)C
Canonical_SMILES	Cc1cc(/N=N/[C@@H]2CC[C@H](CC2)c2ccccc2)c2c(n1)cccc2
InChI	1/C22H23N3/c1-16-15-22(20-9-5-6-10-21(20)23-16)25-24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-10,15,18-19H,11-14H2,1H3
InChI_3D	1S/C22H23N3/c1-16-15-22(20-9-5-6-10-21(20)23-16)25-24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-10,15,18-19H,11-14H2,1H3/b25-24+/t18-,19-
AuxInfo	1/0/N:22,1,3,4,2,5,7,8,6,9,19,20,17,18,10,15,12,21,16,11,13,14,23,24,25/E:(3,4)(7,8)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10;;s16;s16;s17;s18;s12s19s20;s15;s13d15;s16;s14w24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:4.7019,-9.0688,0;;5.5737,-8.5787,0;3.8387,-8.564,0;0,1.0089,0;.8707,-.4993,0;5.5822,-7.5736,0;3.8473,-7.5588,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.7191,-7.0585,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4518,-3.7601,0;3.1009,-4.6965,0;4.4373,-3.59,0;3.742,-5.4708,0;5.0783,-4.3642,0;4.7339,-5.3086,0;4.3535,1.4968,0;2.6125,1.5125,0;3.4615,-2.0101,0;2.5983,-1.5053,0;4.6977,-9.5688,0;-.4326,-.2506,0;6.0042,-8.833,0;3.4039,-8.8109,0;-.4338,1.2576,0;.8712,-.9993,0;6.0181,-7.3285,0;3.4157,-7.3064,0;.8707,2.0185,0;3.9121,-.2597,0;2.9601,-3.6696,0;2.67,-4.4429,0;2.7766,-5.0771,0;4.8717,-3.3424,0;4.2684,-3.1194,0;3.3069,-5.7171,0;3.9081,-5.9424,0;5.5107,-4.6154,0;5.4015,-3.9827,0;5.226,-5.3976,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;
Duplicates	ChEBI195492_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t1.sdf