CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38593 (12404)

Formula C₂₀H₂₂N₂O

MW 306.41

InChIKey DMYHGDXADUDKCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.5488

PSA 35.01

MR 94.594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.8052

PM7_Total_Energy_ev -3420.80232

PM7_Electronic_Energy_ev -26470.72083

PM7_Dipole_Debye 3.13282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 348.05

PM7_COSMO_Volue_cubic_ang 393.27

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -5.125

PM7_Electronigativity_ev 5.125

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 3.215673971596474

OPENEYE_Name 4-[2-(4-~{tert}-butylphenyl)ethoxy]quinazoline

SMILES c1ccc2c(c1)c(ncn2)OCCc3ccc(cc3)C(C)(C)C

Canonical_SMILES CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C

InChI 1/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3

InChI_3D 1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,3,8,4,5,6,7,18,19,9,11,12,10,13,14,20,21,22,23/E:(1,2,3)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s10;;;;s11;s18;s12s15s16s17;d9s13;s9d14;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;0,1.0056,0;.8679,-.4977,0;4.3333,-.7684,0;5.8358,-1.636,0;4.836,.1021,0;6.3385,-.7655,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.8358,-1.633,0;5.8411,.1079,0;1.7358,1.0056,0;2.6038,-.4989,0;7.2072,.4739,0;5.4752,1.474,0;6.8412,1.8399,0;4.3357,-2.499,0;3.4697,-1.999,0;6.3412,.9739,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.8333,-.7691,0;6.0851,-2.0694,0;4.5847,.5344,0;6.8385,-.767,0;.8679,2.0135,0;3.9064,1.258,0;6.9571,.0409,0;7.4572,.9069,0;7.6401,.2238,0;5.7252,1.907,0;5.2251,1.041,0;5.0422,1.724,0;7.2742,1.5899,0;6.4082,2.0899,0;7.0913,2.2729,0;4.7687,-2.7491,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;

Duplicates ChEBI38593

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38593.sdf

Formula	C₂₀H₂₂N₂O
MW	306.41
InChIKey	DMYHGDXADUDKCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.5488
PSA	35.01
MR	94.594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.8052
PM7_Total_Energy_ev	-3420.80232
PM7_Electronic_Energy_ev	-26470.72083
PM7_Dipole_Debye	3.13282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	348.05
PM7_COSMO_Volue_cubic_ang	393.27
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-5.125
PM7_Electronigativity_ev	5.125
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	3.215673971596474
OPENEYE_Name	4-[2-(4-~{tert}-butylphenyl)ethoxy]quinazoline
SMILES	c1ccc2c(c1)c(ncn2)OCCc3ccc(cc3)C(C)(C)C
Canonical_SMILES	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
InChI	1/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3
InChI_3D	1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,3,8,4,5,6,7,18,19,9,11,12,10,13,14,20,21,22,23/E:(1,2,3)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s10;;;;s11;s18;s12s15s16s17;d9s13;s9d14;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;0,1.0056,0;.8679,-.4977,0;4.3333,-.7684,0;5.8358,-1.636,0;4.836,.1021,0;6.3385,-.7655,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.8358,-1.633,0;5.8411,.1079,0;1.7358,1.0056,0;2.6038,-.4989,0;7.2072,.4739,0;5.4752,1.474,0;6.8412,1.8399,0;4.3357,-2.499,0;3.4697,-1.999,0;6.3412,.9739,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.8333,-.7691,0;6.0851,-2.0694,0;4.5847,.5344,0;6.8385,-.767,0;.8679,2.0135,0;3.9064,1.258,0;6.9571,.0409,0;7.4572,.9069,0;7.6401,.2238,0;5.7252,1.907,0;5.2251,1.041,0;5.0422,1.724,0;7.2742,1.5899,0;6.4082,2.0899,0;7.0913,2.2729,0;4.7687,-2.7491,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;
Duplicates	ChEBI38593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38593.sdf