CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188500_s0 (2530486)

Formula C₂₄H₂₀N₂O₃

MW 384.43

InChIKey AACVKVMUDUPMQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.14

logP 4.1534

PSA 51.13

MR 118.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.70019

PM7_Total_Energy_ev -4473.90293

PM7_Electronic_Energy_ev -35931.75417

PM7_Dipole_Debye 4.18542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 400.42

PM7_COSMO_Volue_cubic_ang 453.6

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.91758381303967

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

SMILES c1ccc(cc1)c2ccc(cc2)C3=NN(C(C3)c4ccc5c(c4)OCO5)C(=O)C

Canonical_SMILES CC(=O)N1N=C(C[C@@H]1c1ccc2c(c1)OCO2)c1ccc(cc1)c1ccccc1

InChI 1/C24H20N2O3/c1-16(27)26-22(20-11-12-23-24(13-20)29-15-28-23)14-21(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,22H,14-15H2,1H3

InChI_3D 1S/C24H20N2O3/c1-16(27)26-22(20-11-12-23-24(13-20)29-15-28-23)14-21(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,22H,14-15H2,1H3/t22-/m1/s1

AuxInfo 1/0/N:24,1,2,3,4,5,6,7,8,9,10,11,12,21,22,20,13,14,15,16,19,23,17,18,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;s15;;s19;;s16s21;s20;d19;s20s23s25;d20;s17s22;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;/rC:4.5346,-4.8752,0;3.5402,-4.9814,0;4.9451,-3.9633,0;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;-2.0128,-.7591,0;-2.9299,-1.1717,0;-2.7157,.8285,0;3.3548,-3.2473,0;2.768,-2.4376,0;1.5883,-.8097,0;-1.9056,.241,0;-3.7389,-.5742,0;-3.6316,.4272,0;1.0015,0,0;.4993,2.5426,0;;-5.2262,.0916,0;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-4.7244,-.7814,0;-4.5508,.8387,0;4.828,-5.2801,0;3.3369,-5.4382,0;5.4425,-3.9124,0;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;-1.608,-1.0526,0;-2.9832,-1.6688,0;-2.6621,1.3256,0;.0518,-.4973,0;-.4893,-.1031,0;-5.6313,-.2015,0;-5.5601,.4639,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;

Duplicates CHEMBL5188500_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188500_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188500_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188500_s0.sdf

Formula	C₂₄H₂₀N₂O₃
MW	384.43
InChIKey	AACVKVMUDUPMQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.14
logP	4.1534
PSA	51.13
MR	118.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.70019
PM7_Total_Energy_ev	-4473.90293
PM7_Electronic_Energy_ev	-35931.75417
PM7_Dipole_Debye	4.18542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	400.42
PM7_COSMO_Volue_cubic_ang	453.6
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.91758381303967
OPENEYE_Name	1-[(3~{R})-3-(1,3-benzodioxol-5-yl)-5-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(cc1)c2ccc(cc2)C3=NN(C(C3)c4ccc5c(c4)OCO5)C(=O)C
Canonical_SMILES	CC(=O)N1N=C(C[C@@H]1c1ccc2c(c1)OCO2)c1ccc(cc1)c1ccccc1
InChI	1/C24H20N2O3/c1-16(27)26-22(20-11-12-23-24(13-20)29-15-28-23)14-21(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,22H,14-15H2,1H3
InChI_3D	1S/C24H20N2O3/c1-16(27)26-22(20-11-12-23-24(13-20)29-15-28-23)14-21(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,22H,14-15H2,1H3/t22-/m1/s1
AuxInfo	1/0/N:24,1,2,3,4,5,6,7,8,9,10,11,12,21,22,20,13,14,15,16,19,23,17,18,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;s15;;s19;;s16s21;s20;d19;s20s23s25;d20;s17s22;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;/rC:4.5346,-4.8752,0;3.5402,-4.9814,0;4.9451,-3.9633,0;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;-2.0128,-.7591,0;-2.9299,-1.1717,0;-2.7157,.8285,0;3.3548,-3.2473,0;2.768,-2.4376,0;1.5883,-.8097,0;-1.9056,.241,0;-3.7389,-.5742,0;-3.6316,.4272,0;1.0015,0,0;.4993,2.5426,0;;-5.2262,.0916,0;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-4.7244,-.7814,0;-4.5508,.8387,0;4.828,-5.2801,0;3.3369,-5.4382,0;5.4425,-3.9124,0;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;-1.608,-1.0526,0;-2.9832,-1.6688,0;-2.6621,1.3256,0;.0518,-.4973,0;-.4893,-.1031,0;-5.6313,-.2015,0;-5.5601,.4639,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;
Duplicates	CHEMBL5188500_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188500_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188500_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188500_s0.sdf