CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191169 (2533461)

Formula C₂₁H₂₀N₂O

MW 316.4

InChIKey PRXWZLMQRXAAGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.2698

PSA 30.96

MR 98.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.00617

PM7_Total_Energy_ev -3515.03899

PM7_Electronic_Energy_ev -28194.65435

PM7_Dipole_Debye 4.76077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 338.87

PM7_COSMO_Volue_cubic_ang 405.12

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.1418481706553063

OPENEYE_Name 4-(1-benzyl-3-methyl-indol-6-yl)-3,5-dimethyl-isoxazole

SMILES c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4c(noc4C)C)C

Canonical_SMILES Cc1onc(c1c1ccc2c(c1)n(Cc1ccccc1)cc2C)C

InChI 1/C21H20N2O/c1-14-12-23(13-17-7-5-4-6-8-17)20-11-18(9-10-19(14)20)21-15(2)22-24-16(21)3/h4-12H,13H2,1-3H3

InChI_3D 1S/C21H20N2O/c1-14-12-23(13-17-7-5-4-6-8-17)20-11-18(9-10-19(14)20)21-15(2)22-24-16(21)3/h4-12H,13H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,3,6,7,5,4,8,9,21,14,16,17,13,11,10,15,12,22,23,24/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5d8;s11;d6s7;d9s10;s8d10;s12;d12;s14;s16;s17;s13;d16;s9s15s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;-1.7817,1.0944,0;-.9763,2.4972,0;3.0028,-1.2636,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;-.4327,-.2506,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5191169

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191169.sdf

Formula	C₂₁H₂₀N₂O
MW	316.4
InChIKey	PRXWZLMQRXAAGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.2698
PSA	30.96
MR	98.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.00617
PM7_Total_Energy_ev	-3515.03899
PM7_Electronic_Energy_ev	-28194.65435
PM7_Dipole_Debye	4.76077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	338.87
PM7_COSMO_Volue_cubic_ang	405.12
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.1418481706553063
OPENEYE_Name	4-(1-benzyl-3-methyl-indol-6-yl)-3,5-dimethyl-isoxazole
SMILES	c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4c(noc4C)C)C
Canonical_SMILES	Cc1onc(c1c1ccc2c(c1)n(Cc1ccccc1)cc2C)C
InChI	1/C21H20N2O/c1-14-12-23(13-17-7-5-4-6-8-17)20-11-18(9-10-19(14)20)21-15(2)22-24-16(21)3/h4-12H,13H2,1-3H3
InChI_3D	1S/C21H20N2O/c1-14-12-23(13-17-7-5-4-6-8-17)20-11-18(9-10-19(14)20)21-15(2)22-24-16(21)3/h4-12H,13H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,3,6,7,5,4,8,9,21,14,16,17,13,11,10,15,12,22,23,24/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5d8;s11;d6s7;d9s10;s8d10;s12;d12;s14;s16;s17;s13;d16;s9s15s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;-1.7817,1.0944,0;-.9763,2.4972,0;3.0028,-1.2636,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;-.4327,-.2506,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5191169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191169.sdf