CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191224_s0 (2533521)

Formula C₂₅H₂₄N₂O₃

MW 400.48

InChIKey GWMXSBYXJSPQEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

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 6.12

logP 4.4419

PSA 51.13

MR 125.451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.31986

PM7_Total_Energy_ev -4650.95608

PM7_Electronic_Energy_ev -39719.31909

PM7_Dipole_Debye 3.79596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 424.61

PM7_COSMO_Volue_cubic_ang 493.05

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.696327244132591

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

SMILES c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4cc(ccc4OC)OC

Canonical_SMILES COc1ccc(c(c1)C1=NN([C@H](C1)c1ccc(cc1)c1ccccc1)C(=O)C)OC

InChI 1/C25H24N2O3/c1-17(28)27-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)16-23(26-27)22-15-21(29-2)13-14-25(22)30-3/h4-15,24H,16H2,1-3H3

InChI_3D 1S/C25H24N2O3/c1-17(28)27-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)16-23(26-27)22-15-21(29-2)13-14-25(22)30-3/h4-15,24H,16H2,1-3H3/t24-/m1/s1

AuxInfo 1/0/N:23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,21,20,13,14,16,17,15,19,22,18,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;s15;;s19;s16s21;s20;;;d19;s20s22s26;d20;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-6.4936,-1.7984,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7577,-2.4386,0;3.1704,-1.522,0;1.1756,-1.7263,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;1.7624,-2.5361,0;2.5878,-.7029,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;.357,-3.5483,0;3.9932,.3093,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;1.3519,-3.4479,0;2.9983,.2089,0;-6.9505,-2.0015,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.0493,-2.8447,0;3.668,-1.4733,0;.6782,-1.7772,0;.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;.3068,-3.0509,0;.4071,-4.0458,0;-.1405,-3.5985,0;4.0434,-.1882,0;3.943,.8068,0;4.4907,.3595,0;

Duplicates CHEMBL5191224_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191224_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191224_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191224_s0.sdf

Formula	C₂₅H₂₄N₂O₃
MW	400.48
InChIKey	GWMXSBYXJSPQEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
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	6.12
logP	4.4419
PSA	51.13
MR	125.451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.31986
PM7_Total_Energy_ev	-4650.95608
PM7_Electronic_Energy_ev	-39719.31909
PM7_Dipole_Debye	3.79596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	424.61
PM7_COSMO_Volue_cubic_ang	493.05
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.696327244132591
OPENEYE_Name	1-[(3~{R})-5-(2,5-dimethoxyphenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4cc(ccc4OC)OC
Canonical_SMILES	COc1ccc(c(c1)C1=NN([C@H](C1)c1ccc(cc1)c1ccccc1)C(=O)C)OC
InChI	1/C25H24N2O3/c1-17(28)27-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)16-23(26-27)22-15-21(29-2)13-14-25(22)30-3/h4-15,24H,16H2,1-3H3
InChI_3D	1S/C25H24N2O3/c1-17(28)27-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)16-23(26-27)22-15-21(29-2)13-14-25(22)30-3/h4-15,24H,16H2,1-3H3/t24-/m1/s1
AuxInfo	1/0/N:23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,21,20,13,14,16,17,15,19,22,18,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s12;s8d9;s10d12;s11d15;s15;;s19;s16s21;s20;;;d19;s20s22s26;d20;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-6.4936,-1.7984,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7577,-2.4386,0;3.1704,-1.522,0;1.1756,-1.7263,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;1.7624,-2.5361,0;2.5878,-.7029,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;.357,-3.5483,0;3.9932,.3093,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;1.3519,-3.4479,0;2.9983,.2089,0;-6.9505,-2.0015,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.0493,-2.8447,0;3.668,-1.4733,0;.6782,-1.7772,0;.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;.3068,-3.0509,0;.4071,-4.0458,0;-.1405,-3.5985,0;4.0434,-.1882,0;3.943,.8068,0;4.4907,.3595,0;
Duplicates	CHEMBL5191224_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191224_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191224_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191224_s0.sdf