CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189505_s0 (2531589)

Formula C₂₄H₂₂N₂O

MW 354.45

InChIKey JVNBOQLTIAVWEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

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 6.7

logP 4.7331

PSA 32.67

MR 117.433

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.72731

PM7_Total_Energy_ev -3911.51156

PM7_Electronic_Energy_ev -31743.10774

PM7_Dipole_Debye 4.7104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 393.82

PM7_COSMO_Volue_cubic_ang 444.17

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.697287159271483

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

SMILES c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)C1=NN([C@H](C1)c1ccc(cc1)c1ccccc1)C(=O)C

InChI 1/C24H22N2O/c1-17-8-10-21(11-9-17)23-16-24(26(25-23)18(2)27)22-14-12-20(13-15-22)19-6-4-3-5-7-19/h3-15,24H,16H2,1-2H3

InChI_3D 1S/C24H22N2O/c1-17-8-10-21(11-9-17)23-16-24(26(25-23)18(2)27)22-14-12-20(13-15-22)19-6-4-3-5-7-19/h3-15,24H,16H2,1-2H3/t24-/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,4,5,12,13,8,9,6,7,10,11,21,18,20,14,15,16,17,19,22,25,26,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;;s19;s17s21;s18;s20;d19;s20s22s25;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s23;s23;s24;s24;s24;/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;2.5827,-.7035,0;1.1778,-1.7216,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;3.3548,-3.2473,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-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;2.7859,-.2467,0;.6804,-1.7726,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;3.7597,-2.9539,0;2.95,-3.5407,0;3.6482,-3.6522,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;

Duplicates CHEMBL5189505_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189505_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189505_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189505_s0.sdf

Formula	C₂₄H₂₂N₂O
MW	354.45
InChIKey	JVNBOQLTIAVWEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
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	6.7
logP	4.7331
PSA	32.67
MR	117.433
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.72731
PM7_Total_Energy_ev	-3911.51156
PM7_Electronic_Energy_ev	-31743.10774
PM7_Dipole_Debye	4.7104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	393.82
PM7_COSMO_Volue_cubic_ang	444.17
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.697287159271483
OPENEYE_Name	1-[(3~{R})-3-(4-phenylphenyl)-5-(p-tolyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)C1=NN([C@H](C1)c1ccc(cc1)c1ccccc1)C(=O)C
InChI	1/C24H22N2O/c1-17-8-10-21(11-9-17)23-16-24(26(25-23)18(2)27)22-14-12-20(13-15-22)19-6-4-3-5-7-19/h3-15,24H,16H2,1-2H3
InChI_3D	1S/C24H22N2O/c1-17-8-10-21(11-9-17)23-16-24(26(25-23)18(2)27)22-14-12-20(13-15-22)19-6-4-3-5-7-19/h3-15,24H,16H2,1-2H3/t24-/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,4,5,12,13,8,9,6,7,10,11,21,18,20,14,15,16,17,19,22,25,26,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;;s19;s17s21;s18;s20;d19;s20s22s25;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s23;s23;s24;s24;s24;/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;2.5827,-.7035,0;1.1778,-1.7216,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;3.3548,-3.2473,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-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;2.7859,-.2467,0;.6804,-1.7726,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;3.7597,-2.9539,0;2.95,-3.5407,0;3.6482,-3.6522,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;
Duplicates	CHEMBL5189505_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189505_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189505_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189505_s0.sdf