CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197785_s0 (2540679)

Formula C₂₆H₂₃BrN₂O₃

MW 491.38

InChIKey JTAMQZUTLKGNCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.59

logP 5.3793

PSA 58.97

MR 135.526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.77671

PM7_Total_Energy_ev -4983.50823

PM7_Electronic_Energy_ev -42527.81449

PM7_Dipole_Debye 2.709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 467.11

PM7_COSMO_Volue_cubic_ang 535.87

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.397590817356206

OPENEYE_Name isopropyl 4-[(3~{S})-2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzoate

SMILES c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)c1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)Br)C

InChI 1/C26H23BrN2O3/c1-17(2)32-26(31)21-10-8-18(9-11-21)23-16-24(19-6-4-3-5-7-19)29(28-23)25(30)20-12-14-22(27)15-13-20/h3-15,17,24H,16H2,1-2H3

InChI_3D 1S/C26H23BrN2O3/c1-17(2)32-26(31)21-10-8-18(9-11-21)23-16-24(19-6-4-3-5-7-19)29(28-23)25(30)20-12-14-22(27)15-13-20/h3-15,17,24H,16H2,1-2H3/t24-/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,10,11,4,5,6,7,8,9,12,13,22,26,14,17,15,16,18,19,23,20,21,32,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s8d9;s6d7;d10s11;s12d13;s14;s15;s16;s19;s17s22;;;s24s25;d19;s20s23s27;d20;d21;s21s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;2.2299,4.5479,0;3.0997,3.0466,0;1.5883,-.8097,0;1.3645,3.0439,0;2.768,-2.4376,0;-1.9056,.241,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;3.3548,-3.2473,0;;-.3065,.9518,0;2.7241,-5.5569,0;4.1206,-5.7798,0;3.5338,-4.9701,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;4.3495,-3.144,0;2.947,-4.1604,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;2.2276,5.0479,0;3.5323,2.796,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;2.4307,-5.152,0;2.3192,-5.8503,0;3.0175,-5.9618,0;3.7158,-6.0732,0;4.5255,-5.4864,0;4.414,-6.1847,0;3.9387,-4.6767,0;

Duplicates CHEMBL5197785_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197785_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197785_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197785_s0.sdf

Formula	C₂₆H₂₃BrN₂O₃
MW	491.38
InChIKey	JTAMQZUTLKGNCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.59
logP	5.3793
PSA	58.97
MR	135.526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.77671
PM7_Total_Energy_ev	-4983.50823
PM7_Electronic_Energy_ev	-42527.81449
PM7_Dipole_Debye	2.709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	467.11
PM7_COSMO_Volue_cubic_ang	535.87
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.397590817356206
OPENEYE_Name	isopropyl 4-[(3~{S})-2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzoate
SMILES	c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)Br)C
InChI	1/C26H23BrN2O3/c1-17(2)32-26(31)21-10-8-18(9-11-21)23-16-24(19-6-4-3-5-7-19)29(28-23)25(30)20-12-14-22(27)15-13-20/h3-15,17,24H,16H2,1-2H3
InChI_3D	1S/C26H23BrN2O3/c1-17(2)32-26(31)21-10-8-18(9-11-21)23-16-24(19-6-4-3-5-7-19)29(28-23)25(30)20-12-14-22(27)15-13-20/h3-15,17,24H,16H2,1-2H3/t24-/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,10,11,4,5,6,7,8,9,12,13,22,26,14,17,15,16,18,19,23,20,21,32,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s8d9;s6d7;d10s11;s12d13;s14;s15;s16;s19;s17s22;;;s24s25;d19;s20s23s27;d20;d21;s21s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;2.2299,4.5479,0;3.0997,3.0466,0;1.5883,-.8097,0;1.3645,3.0439,0;2.768,-2.4376,0;-1.9056,.241,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;3.3548,-3.2473,0;;-.3065,.9518,0;2.7241,-5.5569,0;4.1206,-5.7798,0;3.5338,-4.9701,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;4.3495,-3.144,0;2.947,-4.1604,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;2.2276,5.0479,0;3.5323,2.796,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;2.4307,-5.152,0;2.3192,-5.8503,0;3.0175,-5.9618,0;3.7158,-6.0732,0;4.5255,-5.4864,0;4.414,-6.1847,0;3.9387,-4.6767,0;
Duplicates	CHEMBL5197785_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197785_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197785_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197785_s0.sdf