CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192582 (2534981)

Formula C₂₅H₂₄N₂O₂

MW 384.48

InChIKey IAJZDEHOTGHZFR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 6.0465

PSA 55.13

MR 117.515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.1599

PM7_Total_Energy_ev -4357.12381

PM7_Electronic_Energy_ev -35770.44809

PM7_Dipole_Debye 3.09543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 423.88

PM7_COSMO_Volue_cubic_ang 475.08

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 3.122815037593985

OPENEYE_Name ~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-~{tert}-butylphenyl)acetamide

SMILES c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4ccc(cc4)C(C)(C)C

Canonical_SMILES O=C(Nc1cccc(c1)c1nc2c(o1)cccc2)Cc1ccc(cc1)C(C)(C)C

InChI 1/C25H24N2O2/c1-25(2,3)19-13-11-17(12-14-19)15-23(28)26-20-8-6-7-18(16-20)24-27-21-9-4-5-10-22(21)29-24/h4-14,16H,15H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H24N2O2/c1-25(2,3)19-13-11-17(12-14-19)15-23(28)26-20-8-6-7-18(16-20)24-27-21-9-4-5-10-22(21)29-24/h4-14,16H,15H2,1-3H3,(H,26,28)

AuxInfo 1/1/N:21,22,23,1,2,3,4,10,9,11,5,6,7,8,24,12,14,13,15,17,16,18,20,19,25,27,26,28,29/E:(1,2,3)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s3;s2;;s4d12;s5d6;s7d8;d9;d10s12;d11s16;s13;;;;;s14s20;s15s21s22s23;s16d19;s17s20;d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:;0,1.0058,0;5.787,1.3721,0;4.787,1.3677,0;9.2988,-2.9617,0;7.7975,-3.8315,0;9.8027,-3.8315,0;8.3015,-4.7013,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;8.2988,-2.9661,0;9.3066,-4.7057,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,-1.2356,0;11.0491,-5.7186,0;9.3186,-6.7212,0;10.6852,-7.0852,0;7.7975,-2.1009,0;10.1839,-6.2199,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5475,-2.528,0;7.2975,-3.8315,0;10.3027,-3.8293,0;8.0508,-5.1339,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;10.7985,-5.2859,0;11.2998,-6.1512,0;11.4818,-5.4679,0;9.5693,-7.1538,0;9.068,-6.2886,0;8.886,-6.9718,0;11.1178,-6.8345,0;10.2525,-7.3358,0;10.9358,-7.5178,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5192582

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192582.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192582.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192582.sdf

Formula	C₂₅H₂₄N₂O₂
MW	384.48
InChIKey	IAJZDEHOTGHZFR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	6.0465
PSA	55.13
MR	117.515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.1599
PM7_Total_Energy_ev	-4357.12381
PM7_Electronic_Energy_ev	-35770.44809
PM7_Dipole_Debye	3.09543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	423.88
PM7_COSMO_Volue_cubic_ang	475.08
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	3.122815037593985
OPENEYE_Name	~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-~{tert}-butylphenyl)acetamide
SMILES	c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4ccc(cc4)C(C)(C)C
Canonical_SMILES	O=C(Nc1cccc(c1)c1nc2c(o1)cccc2)Cc1ccc(cc1)C(C)(C)C
InChI	1/C25H24N2O2/c1-25(2,3)19-13-11-17(12-14-19)15-23(28)26-20-8-6-7-18(16-20)24-27-21-9-4-5-10-22(21)29-24/h4-14,16H,15H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H24N2O2/c1-25(2,3)19-13-11-17(12-14-19)15-23(28)26-20-8-6-7-18(16-20)24-27-21-9-4-5-10-22(21)29-24/h4-14,16H,15H2,1-3H3,(H,26,28)
AuxInfo	1/1/N:21,22,23,1,2,3,4,10,9,11,5,6,7,8,24,12,14,13,15,17,16,18,20,19,25,27,26,28,29/E:(1,2,3)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s3;s2;;s4d12;s5d6;s7d8;d9;d10s12;d11s16;s13;;;;;s14s20;s15s21s22s23;s16d19;s17s20;d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:;0,1.0058,0;5.787,1.3721,0;4.787,1.3677,0;9.2988,-2.9617,0;7.7975,-3.8315,0;9.8027,-3.8315,0;8.3015,-4.7013,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;8.2988,-2.9661,0;9.3066,-4.7057,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,-1.2356,0;11.0491,-5.7186,0;9.3186,-6.7212,0;10.6852,-7.0852,0;7.7975,-2.1009,0;10.1839,-6.2199,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5475,-2.528,0;7.2975,-3.8315,0;10.3027,-3.8293,0;8.0508,-5.1339,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;10.7985,-5.2859,0;11.2998,-6.1512,0;11.4818,-5.4679,0;9.5693,-7.1538,0;9.068,-6.2886,0;8.886,-6.9718,0;11.1178,-6.8345,0;10.2525,-7.3358,0;10.9358,-7.5178,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5192582
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192582.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192582.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192582.sdf