CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195492_t0 (108557)

Formula C₂₂H₂₃N₃

MW 329.44

InChIKey LIQXTMGXZMKQIS-YGMAGMQJNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 5.7419

PSA 37.28

MR 106.108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.69459

PM7_Total_Energy_ev -3570.25142

PM7_Electronic_Energy_ev -28431.98367

PM7_Dipole_Debye 5.17758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.215

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 371.41

PM7_COSMO_Volue_cubic_ang 412.86

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.215

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 2.6610140389489128

OPENEYE_Name 2-methyl-~{N}-[(4-phenylcyclohexylidene)amino]quinolin-4-amine

SMILES c1ccc(cc1)C2CCC(=NNc3cc(nc4c3cccc4)C)CC2

Canonical_SMILES Cc1cc(N/N=C/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/h2-10,15,18H,11-14H2,1H3,(H,23,25)/b24-19-/f/h25H

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/h2-10,15,18H,11-14H2,1H3,(H,23,25)/b24-19-/t18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10;;s16;s16;s17;s18;s12s19s20;s15;s13d15;d16;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s25;/rC:5.8515,-7.9098,0;;4.8665,-8.0828,0;6.1996,-6.9723,0;0,1.0089,0;.8707,-.4993,0;4.2232,-7.3104,0;5.5563,-6.2,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.5648,-6.3651,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.456,-3.0101,0;4.3207,-3.5124,0;2.5857,-3.5027,0;4.3151,-4.5176,0;2.5801,-4.5079,0;3.4448,-5.0205,0;4.3535,1.4968,0;2.6125,1.5125,0;3.4615,-2.0101,0;2.5983,-1.5053,0;6.1715,-8.294,0;-.4326,-.2506,0;4.6945,-8.5522,0;6.6925,-6.888,0;-.4338,1.2576,0;.8712,-.9993,0;3.7307,-7.3969,0;5.7304,-5.7312,0;.8707,2.0185,0;3.9121,-.2597,0;4.4934,-3.0432,0;4.8127,-3.6015,0;2.0928,-3.5863,0;2.4182,-3.0316,0;4.8078,-4.4326,0;4.4853,-4.9877,0;2.4046,-4.9761,0;2.0884,-4.4174,0;3.1205,-5.401,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;2.1639,-1.7529,0;

Duplicates ChEBI195492_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t0.sdf

Formula	C₂₂H₂₃N₃
MW	329.44
InChIKey	LIQXTMGXZMKQIS-YGMAGMQJNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	5.7419
PSA	37.28
MR	106.108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.69459
PM7_Total_Energy_ev	-3570.25142
PM7_Electronic_Energy_ev	-28431.98367
PM7_Dipole_Debye	5.17758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.215
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	371.41
PM7_COSMO_Volue_cubic_ang	412.86
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.215
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	2.6610140389489128
OPENEYE_Name	2-methyl-~{N}-[(4-phenylcyclohexylidene)amino]quinolin-4-amine
SMILES	c1ccc(cc1)C2CCC(=NNc3cc(nc4c3cccc4)C)CC2
Canonical_SMILES	Cc1cc(N/N=C/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/h2-10,15,18H,11-14H2,1H3,(H,23,25)/b24-19-/f/h25H
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/h2-10,15,18H,11-14H2,1H3,(H,23,25)/b24-19-/t18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10;;s16;s16;s17;s18;s12s19s20;s15;s13d15;d16;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s25;/rC:5.8515,-7.9098,0;;4.8665,-8.0828,0;6.1996,-6.9723,0;0,1.0089,0;.8707,-.4993,0;4.2232,-7.3104,0;5.5563,-6.2,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.5648,-6.3651,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.456,-3.0101,0;4.3207,-3.5124,0;2.5857,-3.5027,0;4.3151,-4.5176,0;2.5801,-4.5079,0;3.4448,-5.0205,0;4.3535,1.4968,0;2.6125,1.5125,0;3.4615,-2.0101,0;2.5983,-1.5053,0;6.1715,-8.294,0;-.4326,-.2506,0;4.6945,-8.5522,0;6.6925,-6.888,0;-.4338,1.2576,0;.8712,-.9993,0;3.7307,-7.3969,0;5.7304,-5.7312,0;.8707,2.0185,0;3.9121,-.2597,0;4.4934,-3.0432,0;4.8127,-3.6015,0;2.0928,-3.5863,0;2.4182,-3.0316,0;4.8078,-4.4326,0;4.4853,-4.9877,0;2.4046,-4.9761,0;2.0884,-4.4174,0;3.1205,-5.401,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;2.1639,-1.7529,0;
Duplicates	ChEBI195492_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195492_t0.sdf