CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197832_s0 (2540732)

Formula C₂₇H₂₂N₂O

MW 390.48

InChIKey MXOTUGVPFHXUME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 5.5779

PSA 32.67

MR 129.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.70022

PM7_Total_Energy_ev -4279.49081

PM7_Electronic_Energy_ev -36163.9799

PM7_Dipole_Debye 4.23261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 420.83

PM7_COSMO_Volue_cubic_ang 481.23

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.878842996555683

OPENEYE_Name 1-[(3~{R})-3-(2-naphthyl)-5-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

SMILES c1ccc(cc1)c2ccc(cc2)C3=NN(C(C3)c4ccc5ccccc5c4)C(=O)C

Canonical_SMILES CC(=O)N1N=C(C[C@@H]1c1ccc2c(c1)cccc2)c1ccc(cc1)c1ccccc1

InChI 1/C27H22N2O/c1-19(30)29-27(25-16-13-21-9-5-6-10-24(21)17-25)18-26(28-29)23-14-11-22(12-15-23)20-7-3-2-4-8-20/h2-17,27H,18H2,1H3

InChI_3D 1S/C27H22N2O/c1-19(30)29-27(25-16-13-21-9-5-6-10-24(21)17-25)18-26(28-29)23-14-11-22(12-15-23)20-7-3-2-4-8-20/h2-17,27H,18H2,1H3/t27-/m1/s1

AuxInfo 1/0/N:27,1,4,5,2,3,9,10,6,7,11,12,8,13,14,15,16,25,24,19,17,20,21,18,22,23,26,28,29,30/E:(3,4)(7,8)(11,12)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;d8;;d6s8;d7s16s17;d9s10;s11d12s19;s13d14;s15d16;s21;;s23;s22s25;s24;d23;s24s26s28;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s27;s27;s27;/rC:4.5346,-4.8752,0;-5.466,-.3952,0;-5.36,.6049,0;3.5402,-4.9814,0;4.9451,-3.9633,0;-4.6554,-.9817,0;-4.4434,1.0184,0;-2.9293,-1.1658,0;2.9503,-4.1675,0;4.3552,-3.1494,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-2.0103,-.7593,0;-2.7199,.8346,0;-3.7386,-.5783,0;-3.6339,.4219,0;3.3548,-3.2473,0;2.768,-2.4376,0;1.5883,-.8097,0;-1.9056,.241,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;4.828,-5.2801,0;-5.9227,-.5989,0;-5.7651,.8979,0;3.3369,-5.4382,0;5.4425,-3.9124,0;-4.7083,-1.4789,0;-4.3907,1.5156,0;-2.982,-1.663,0;2.4532,-4.2206,0;4.5605,-2.6934,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-1.6061,-1.0536,0;-2.6685,1.3319,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;

Duplicates CHEMBL5197832_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197832_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197832_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197832_s0.sdf

Formula	C₂₇H₂₂N₂O
MW	390.48
InChIKey	MXOTUGVPFHXUME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	5.5779
PSA	32.67
MR	129.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.70022
PM7_Total_Energy_ev	-4279.49081
PM7_Electronic_Energy_ev	-36163.9799
PM7_Dipole_Debye	4.23261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	420.83
PM7_COSMO_Volue_cubic_ang	481.23
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.878842996555683
OPENEYE_Name	1-[(3~{R})-3-(2-naphthyl)-5-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(cc1)c2ccc(cc2)C3=NN(C(C3)c4ccc5ccccc5c4)C(=O)C
Canonical_SMILES	CC(=O)N1N=C(C[C@@H]1c1ccc2c(c1)cccc2)c1ccc(cc1)c1ccccc1
InChI	1/C27H22N2O/c1-19(30)29-27(25-16-13-21-9-5-6-10-24(21)17-25)18-26(28-29)23-14-11-22(12-15-23)20-7-3-2-4-8-20/h2-17,27H,18H2,1H3
InChI_3D	1S/C27H22N2O/c1-19(30)29-27(25-16-13-21-9-5-6-10-24(21)17-25)18-26(28-29)23-14-11-22(12-15-23)20-7-3-2-4-8-20/h2-17,27H,18H2,1H3/t27-/m1/s1
AuxInfo	1/0/N:27,1,4,5,2,3,9,10,6,7,11,12,8,13,14,15,16,25,24,19,17,20,21,18,22,23,26,28,29,30/E:(3,4)(7,8)(11,12)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;d8;;d6s8;d7s16s17;d9s10;s11d12s19;s13d14;s15d16;s21;;s23;s22s25;s24;d23;s24s26s28;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s27;s27;s27;/rC:4.5346,-4.8752,0;-5.466,-.3952,0;-5.36,.6049,0;3.5402,-4.9814,0;4.9451,-3.9633,0;-4.6554,-.9817,0;-4.4434,1.0184,0;-2.9293,-1.1658,0;2.9503,-4.1675,0;4.3552,-3.1494,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-2.0103,-.7593,0;-2.7199,.8346,0;-3.7386,-.5783,0;-3.6339,.4219,0;3.3548,-3.2473,0;2.768,-2.4376,0;1.5883,-.8097,0;-1.9056,.241,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;4.828,-5.2801,0;-5.9227,-.5989,0;-5.7651,.8979,0;3.3369,-5.4382,0;5.4425,-3.9124,0;-4.7083,-1.4789,0;-4.3907,1.5156,0;-2.982,-1.663,0;2.4532,-4.2206,0;4.5605,-2.6934,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-1.6061,-1.0536,0;-2.6685,1.3319,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;
Duplicates	CHEMBL5197832_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197832_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197832_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197832_s0.sdf