CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183321 (98137)

Formula C₂₄H₂₉N₃O

MW 375.51

InChIKey OORYAJPEWOEINB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.9235

PSA 50.41

MR 117.823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.07597

PM7_Total_Energy_ev -4191.77982

PM7_Electronic_Energy_ev -36033.97821

PM7_Dipole_Debye 4.72811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 424.76

PM7_COSMO_Volue_cubic_ang 489.52

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 2.668750510464523

OPENEYE_Name 2-[(~{E})-[4-(3,5-di~{tert}-butylpyrazol-1-yl)phenyl]iminomethyl]phenol

SMILES c1ccc(c(c1)C=Nc2ccc(cc2)n3c(cc(n3)C(C)(C)C)C(C)(C)C)O

Canonical_SMILES Oc1ccccc1/C=N/c1ccc(cc1)n1nc(cc1C(C)(C)C)C(C)(C)C

InChI 1/C24H29N3O/c1-23(2,3)21-15-22(24(4,5)6)27(26-21)19-13-11-18(12-14-19)25-16-17-9-7-8-10-20(17)28/h7-16,28H,1-6H3

InChI_3D 1S/C24H29N3O/c1-23(2,3)21-15-22(24(4,5)6)27(26-21)19-13-11-18(12-14-19)25-16-17-9-7-8-10-20(17)28/h7-16,28H,1-6H3/b25-16+

AuxInfo 1/0/N:17,18,19,20,21,22,1,2,3,8,4,5,6,7,9,16,10,11,12,13,14,15,23,24,26,25,27,28/E:(1,2,3)(4,5,6)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s9;d9;s10;;;;;;;s14s17s18s19;s15s20s21s22;d14;s11w16;s12s15s25;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:8.1625,4.9933,0;8.9087,4.3275,0;7.211,4.6856,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;8.7012,3.3439,0;;7.0035,3.702,0;4.8913,2.1088,0;2.9784,1.4902,0;7.7476,3.0262,0;-.3065,.9518,0;1.0015,0,0;6.0521,3.3944,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;1.2187,-2.0038,0;2.8381,-.8302,0;2.6152,-2.2267,0;-1.9711,1.4919,0;2.0284,-1.417,0;.5008,1.5426,0;5.8428,2.4165,0;1.3133,.9518,0;7.5412,2.0477,0;8.2657,5.4826,0;9.3837,4.4834,0;6.8394,5.0201,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;9.0743,3.011,0;-.2944,-.4041,0;5.6809,3.7294,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;.9253,-1.599,0;1.5121,-2.4087,0;.8138,-2.2972,0;3.1315,-1.2351,0;2.5447,-.4253,0;3.243,-.5368,0;3.0201,-1.9333,0;2.2104,-2.5202,0;2.9086,-2.6316,0;7.9133,1.7138,0;

Duplicates ChEBI183321

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183321.sdf

Formula	C₂₄H₂₉N₃O
MW	375.51
InChIKey	OORYAJPEWOEINB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.9235
PSA	50.41
MR	117.823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.07597
PM7_Total_Energy_ev	-4191.77982
PM7_Electronic_Energy_ev	-36033.97821
PM7_Dipole_Debye	4.72811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	424.76
PM7_COSMO_Volue_cubic_ang	489.52
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	2.668750510464523
OPENEYE_Name	2-[(~{E})-[4-(3,5-di~{tert}-butylpyrazol-1-yl)phenyl]iminomethyl]phenol
SMILES	c1ccc(c(c1)C=Nc2ccc(cc2)n3c(cc(n3)C(C)(C)C)C(C)(C)C)O
Canonical_SMILES	Oc1ccccc1/C=N/c1ccc(cc1)n1nc(cc1C(C)(C)C)C(C)(C)C
InChI	1/C24H29N3O/c1-23(2,3)21-15-22(24(4,5)6)27(26-21)19-13-11-18(12-14-19)25-16-17-9-7-8-10-20(17)28/h7-16,28H,1-6H3
InChI_3D	1S/C24H29N3O/c1-23(2,3)21-15-22(24(4,5)6)27(26-21)19-13-11-18(12-14-19)25-16-17-9-7-8-10-20(17)28/h7-16,28H,1-6H3/b25-16+
AuxInfo	1/0/N:17,18,19,20,21,22,1,2,3,8,4,5,6,7,9,16,10,11,12,13,14,15,23,24,26,25,27,28/E:(1,2,3)(4,5,6)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s9;d9;s10;;;;;;;s14s17s18s19;s15s20s21s22;d14;s11w16;s12s15s25;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:8.1625,4.9933,0;8.9087,4.3275,0;7.211,4.6856,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;8.7012,3.3439,0;;7.0035,3.702,0;4.8913,2.1088,0;2.9784,1.4902,0;7.7476,3.0262,0;-.3065,.9518,0;1.0015,0,0;6.0521,3.3944,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;1.2187,-2.0038,0;2.8381,-.8302,0;2.6152,-2.2267,0;-1.9711,1.4919,0;2.0284,-1.417,0;.5008,1.5426,0;5.8428,2.4165,0;1.3133,.9518,0;7.5412,2.0477,0;8.2657,5.4826,0;9.3837,4.4834,0;6.8394,5.0201,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;9.0743,3.011,0;-.2944,-.4041,0;5.6809,3.7294,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;.9253,-1.599,0;1.5121,-2.4087,0;.8138,-2.2972,0;3.1315,-1.2351,0;2.5447,-.4253,0;3.243,-.5368,0;3.0201,-1.9333,0;2.2104,-2.5202,0;2.9086,-2.6316,0;7.9133,1.7138,0;
Duplicates	ChEBI183321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183321.sdf