CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191187_s0_t0 (2533481)

Formula C₂₃H₁₉N₃O₃

MW 385.42

InChIKey VILNYSOFQITFJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.7475

PSA 82.33

MR 119.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.13144

PM7_Total_Energy_ev -4521.46469

PM7_Electronic_Energy_ev -37098.34982

PM7_Dipole_Debye 6.89768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 391.72

PM7_COSMO_Volue_cubic_ang 458.47

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 3.5118792695407444

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

SMILES c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4ccccc4[N+](=O)[O-]

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

InChI 1/C23H19N3O3/c1-16(27)25-23(15-21(24-25)20-9-5-6-10-22(20)26(28)29)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3

InChI_3D 1S/C23H20N3O3/c1-16(27)25-23(15-21(24-25)20-9-5-6-10-22(20)26(28)29)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3,(H,28,29)/t23-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,10,13,8,9,11,12,21,20,14,15,17,16,19,18,22,24,25,26,28,27,29/E:(3,4)(7,8)(11,12)(13,14)(28,29)/CRV:26.5/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;d6s7;s8d9s14;d10;s11d12;d13s16;s16;;s19;s17s21;s20;d19;s20s22s24;s18;s26;d20;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s23;s23;/rC:-6.4936,-1.7984,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;1.7624,-2.5361,0;2.7577,-2.4386,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1756,-1.7263,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1704,-1.522,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;2.5878,-.7029,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;2.9983,.2089,0;3.9932,.3093,0;-.3675,3.0413,0;2.4139,1.0204,0;-6.9505,-2.0015,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;1.5572,-2.992,0;3.0493,-2.8447,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6782,-1.7772,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.668,-1.4733,0;.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 CHEMBL5191187_s0_t0;CHEMBL5191187_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191187_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191187_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191187_s0_t0.sdf

Formula	C₂₃H₁₉N₃O₃
MW	385.42
InChIKey	VILNYSOFQITFJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.7475
PSA	82.33
MR	119.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.13144
PM7_Total_Energy_ev	-4521.46469
PM7_Electronic_Energy_ev	-37098.34982
PM7_Dipole_Debye	6.89768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	391.72
PM7_COSMO_Volue_cubic_ang	458.47
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	3.5118792695407444
OPENEYE_Name	1-[(3~{R})-5-(2-nitrophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4ccccc4[N+](=O)[O-]
Canonical_SMILES	CC(=O)N1N=C(C[C@@H]1c1ccc(cc1)c1ccccc1)c1ccccc1[N](=O)O
InChI	1/C23H19N3O3/c1-16(27)25-23(15-21(24-25)20-9-5-6-10-22(20)26(28)29)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3
InChI_3D	1S/C23H20N3O3/c1-16(27)25-23(15-21(24-25)20-9-5-6-10-22(20)26(28)29)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3,(H,28,29)/t23-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,10,13,8,9,11,12,21,20,14,15,17,16,19,18,22,24,25,26,28,27,29/E:(3,4)(7,8)(11,12)(13,14)(28,29)/CRV:26.5/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;d6s7;s8d9s14;d10;s11d12;d13s16;s16;;s19;s17s21;s20;d19;s20s22s24;s18;s26;d20;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s23;s23;/rC:-6.4936,-1.7984,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;1.7624,-2.5361,0;2.7577,-2.4386,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1756,-1.7263,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1704,-1.522,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;2.5878,-.7029,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;2.9983,.2089,0;3.9932,.3093,0;-.3675,3.0413,0;2.4139,1.0204,0;-6.9505,-2.0015,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;1.5572,-2.992,0;3.0493,-2.8447,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6782,-1.7772,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.668,-1.4733,0;.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	CHEMBL5191187_s0_t0;CHEMBL5191187_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191187_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191187_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191187_s0_t0.sdf