CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190824_s0 (2533086)

Formula C₂₆H₂₅BrN₄O₃

MW 521.41

InChIKey KGPSRSLXKNFYDP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.59

logP 5.6291

PSA 83.89

MR 142.673

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.82182

PM7_Total_Energy_ev -5383.34192

PM7_Electronic_Energy_ev -47032.77055

PM7_Dipole_Debye 8.24632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 490.19

PM7_COSMO_Volue_cubic_ang 565.49

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.9722416352201257

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-bromobenzoyl)-3-(3-pyridyl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate

SMILES c1cc(cnc1)C2CC(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1cccnc1)C(=O)c1ccc(cc1)Br

InChI 1/C26H25BrN4O3/c1-26(2,3)34-25(33)29-21-12-8-17(9-13-21)22-15-23(19-5-4-14-28-16-19)31(30-22)24(32)18-6-10-20(27)11-7-18/h4-14,16,23H,15H2,1-3H3,(H,29,33)/f/h29H

InChI_3D 1S/C26H25BrN4O3/c1-26(2,3)34-25(33)29-21-12-8-17(9-13-21)22-15-23(19-5-4-14-28-16-19)31(30-22)24(32)18-6-10-20(27)11-7-18/h4-14,16,23H,15H2,1-3H3,(H,29,33)/t23-/m0/s1

AuxInfo 1/1/N:23,24,25,1,6,4,5,2,3,9,10,7,8,11,21,12,13,14,15,17,16,18,22,19,20,26,34,27,30,28,29,31,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s1;;s2d3;s4d5;s6d12;s7d8;s9d10;s13;s14;;s18;s15s21;;;;s23s24s25;d11s12;d18;s19s22s28;s16s20;d19;d20;s20s26;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:-.8675,.4975,0;2.738,-3.6904,0;1.089,-3.1508,0;5.8634,.0866,0;5.1588,-1.4989,0;;2.4254,-4.6457,0;.7764,-4.1062,0;6.7819,-.3217,0;6.0773,-1.9072,0;-.8675,1.5027,0;.8675,1.5027,0;2.0682,-2.9478,0;5.0564,-.5041,0;.8675,.4975,0;1.443,-4.8585,0;6.8936,-1.3206,0;2.3792,-1.9973,0;4.1426,-.098,0;1.7997,-6.5534,0;1.7912,-1.1866,0;2.3818,-.3797,0;2.8239,-8.9929,0;2.9008,-7.5808,0;1.4118,-8.916,0;2.1563,-8.2484,0;0,2.0104,0;3.3328,-1.691,0;3.334,-.6864,0;1.1321,-5.8089,0;4.0374,.8964,0;2.7782,-6.3475,0;1.4887,-7.5038,0;7.8074,-1.7267,0;-1.3001,.2469,0;3.2271,-3.5867,0;.7558,-2.7781,0;5.81,.5837,0;4.754,-1.7925,0;0,-.5,0;2.7603,-5.017,0;.2869,-4.2077,0;7.1854,-.0263,0;6.1285,-2.4045,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4191,-1.5205,0;1.4205,-.8511,0;2.5849,.0772,0;2.4516,-9.3267,0;3.1962,-8.6591,0;3.1577,-9.3651,0;3.2346,-7.953,0;3.2731,-7.247,0;2.567,-7.2085,0;1.7456,-9.2882,0;1.078,-8.5437,0;1.0395,-9.2498,0;.6428,-5.9119,0;

Duplicates CHEMBL5190824_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190824_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190824_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190824_s0.sdf

Formula	C₂₆H₂₅BrN₄O₃
MW	521.41
InChIKey	KGPSRSLXKNFYDP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.59
logP	5.6291
PSA	83.89
MR	142.673
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.82182
PM7_Total_Energy_ev	-5383.34192
PM7_Electronic_Energy_ev	-47032.77055
PM7_Dipole_Debye	8.24632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	490.19
PM7_COSMO_Volue_cubic_ang	565.49
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.9722416352201257
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-bromobenzoyl)-3-(3-pyridyl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1cc(cnc1)C2CC(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1cccnc1)C(=O)c1ccc(cc1)Br
InChI	1/C26H25BrN4O3/c1-26(2,3)34-25(33)29-21-12-8-17(9-13-21)22-15-23(19-5-4-14-28-16-19)31(30-22)24(32)18-6-10-20(27)11-7-18/h4-14,16,23H,15H2,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C26H25BrN4O3/c1-26(2,3)34-25(33)29-21-12-8-17(9-13-21)22-15-23(19-5-4-14-28-16-19)31(30-22)24(32)18-6-10-20(27)11-7-18/h4-14,16,23H,15H2,1-3H3,(H,29,33)/t23-/m0/s1
AuxInfo	1/1/N:23,24,25,1,6,4,5,2,3,9,10,7,8,11,21,12,13,14,15,17,16,18,22,19,20,26,34,27,30,28,29,31,32,33/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s1;;s2d3;s4d5;s6d12;s7d8;s9d10;s13;s14;;s18;s15s21;;;;s23s24s25;d11s12;d18;s19s22s28;s16s20;d19;d20;s20s26;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:-.8675,.4975,0;2.738,-3.6904,0;1.089,-3.1508,0;5.8634,.0866,0;5.1588,-1.4989,0;;2.4254,-4.6457,0;.7764,-4.1062,0;6.7819,-.3217,0;6.0773,-1.9072,0;-.8675,1.5027,0;.8675,1.5027,0;2.0682,-2.9478,0;5.0564,-.5041,0;.8675,.4975,0;1.443,-4.8585,0;6.8936,-1.3206,0;2.3792,-1.9973,0;4.1426,-.098,0;1.7997,-6.5534,0;1.7912,-1.1866,0;2.3818,-.3797,0;2.8239,-8.9929,0;2.9008,-7.5808,0;1.4118,-8.916,0;2.1563,-8.2484,0;0,2.0104,0;3.3328,-1.691,0;3.334,-.6864,0;1.1321,-5.8089,0;4.0374,.8964,0;2.7782,-6.3475,0;1.4887,-7.5038,0;7.8074,-1.7267,0;-1.3001,.2469,0;3.2271,-3.5867,0;.7558,-2.7781,0;5.81,.5837,0;4.754,-1.7925,0;0,-.5,0;2.7603,-5.017,0;.2869,-4.2077,0;7.1854,-.0263,0;6.1285,-2.4045,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4191,-1.5205,0;1.4205,-.8511,0;2.5849,.0772,0;2.4516,-9.3267,0;3.1962,-8.6591,0;3.1577,-9.3651,0;3.2346,-7.953,0;3.2731,-7.247,0;2.567,-7.2085,0;1.7456,-9.2882,0;1.078,-8.5437,0;1.0395,-9.2498,0;.6428,-5.9119,0;
Duplicates	CHEMBL5190824_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190824_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190824_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190824_s0.sdf