CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188723_s0 (2530721)

Formula C₂₇H₂₆BrN₃O₃

MW 520.42

InChIKey FIEQFODPRMXSOR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.78

logP 6.2341

PSA 71

MR 144.878

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.31394

PM7_Total_Energy_ev -5333.54147

PM7_Electronic_Energy_ev -48993.32958

PM7_Dipole_Debye 6.35916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 486.34

PM7_COSMO_Volue_cubic_ang 578.92

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.938620379527754

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

SMILES c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)Br)c4cccc(c4)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1cccc(c1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)Br

InChI 1/C27H26BrN3O3/c1-27(2,3)34-26(33)29-22-11-7-10-20(16-22)23-17-24(18-8-5-4-6-9-18)31(30-23)25(32)19-12-14-21(28)15-13-19/h4-16,24H,17H2,1-3H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H26BrN3O3/c1-27(2,3)34-26(33)29-22-11-7-10-20(16-22)23-17-24(18-8-5-4-6-9-18)31(30-23)25(32)19-12-14-21(28)15-13-19/h4-16,24H,17H2,1-3H3,(H,29,33)/t24-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,8,9,5,10,6,7,11,12,13,22,16,15,14,18,17,19,23,20,21,27,34,30,28,29,31,32,33/E:(1,2,3)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;s5d13;s6d7;d8s9;d10s13;s11d12;s14;s15;;s19;s16s22;;;;s24s25s26;d19;s20s23s28;s17s21;d20;d21;s21s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;3.1735,-1.515,0;2.5831,-.7078,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7649,-2.4334,0;2.2299,4.5479,0;3.0997,3.0466,0;1.1797,-1.7281,0;1.5883,-.8097,0;1.3645,3.0439,0;-1.9056,.241,0;1.7659,-2.5446,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;.3649,-3.563,0;;-.3065,.9518,0;-2.0306,-4.6862,0;-1.1409,-3.587,0;-.9314,-5.576,0;-1.0361,-4.5815,0;1.3133,.9518,0;.5008,1.5426,0;1.3594,-3.4583,0;-.3675,3.0413,0;-.2231,-2.7542,0;-.0416,-4.4767,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;3.6707,-1.4619,0;2.7864,-.251,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.06,-2.837,0;2.2276,5.0479,0;3.5323,2.796,0;.6823,-1.779,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-1.9782,-5.1835,0;-2.083,-4.189,0;-2.5279,-4.7386,0;-1.6382,-3.6394,0;-.6437,-3.5346,0;-1.1933,-3.0897,0;-1.4286,-5.6283,0;-.4341,-5.5236,0;-.879,-6.0732,0;1.6534,-3.8627,0;

Duplicates CHEMBL5188723_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188723_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188723_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188723_s0.sdf

Formula	C₂₇H₂₆BrN₃O₃
MW	520.42
InChIKey	FIEQFODPRMXSOR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.78
logP	6.2341
PSA	71
MR	144.878
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.31394
PM7_Total_Energy_ev	-5333.54147
PM7_Electronic_Energy_ev	-48993.32958
PM7_Dipole_Debye	6.35916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	486.34
PM7_COSMO_Volue_cubic_ang	578.92
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.938620379527754
OPENEYE_Name	~{tert}-butyl ~{N}-[3-[(3~{S})-2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)Br)c4cccc(c4)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1cccc(c1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)Br
InChI	1/C27H26BrN3O3/c1-27(2,3)34-26(33)29-22-11-7-10-20(16-22)23-17-24(18-8-5-4-6-9-18)31(30-23)25(32)19-12-14-21(28)15-13-19/h4-16,24H,17H2,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H26BrN3O3/c1-27(2,3)34-26(33)29-22-11-7-10-20(16-22)23-17-24(18-8-5-4-6-9-18)31(30-23)25(32)19-12-14-21(28)15-13-19/h4-16,24H,17H2,1-3H3,(H,29,33)/t24-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,8,9,5,10,6,7,11,12,13,22,16,15,14,18,17,19,23,20,21,27,34,30,28,29,31,32,33/E:(1,2,3)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;s5d13;s6d7;d8s9;d10s13;s11d12;s14;s15;;s19;s16s22;;;;s24s25s26;d19;s20s23s28;s17s21;d20;d21;s21s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;3.1735,-1.515,0;2.5831,-.7078,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;2.7649,-2.4334,0;2.2299,4.5479,0;3.0997,3.0466,0;1.1797,-1.7281,0;1.5883,-.8097,0;1.3645,3.0439,0;-1.9056,.241,0;1.7659,-2.5446,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;.3649,-3.563,0;;-.3065,.9518,0;-2.0306,-4.6862,0;-1.1409,-3.587,0;-.9314,-5.576,0;-1.0361,-4.5815,0;1.3133,.9518,0;.5008,1.5426,0;1.3594,-3.4583,0;-.3675,3.0413,0;-.2231,-2.7542,0;-.0416,-4.4767,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;3.6707,-1.4619,0;2.7864,-.251,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.06,-2.837,0;2.2276,5.0479,0;3.5323,2.796,0;.6823,-1.779,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-1.9782,-5.1835,0;-2.083,-4.189,0;-2.5279,-4.7386,0;-1.6382,-3.6394,0;-.6437,-3.5346,0;-1.1933,-3.0897,0;-1.4286,-5.6283,0;-.4341,-5.5236,0;-.879,-6.0732,0;1.6534,-3.8627,0;
Duplicates	CHEMBL5188723_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188723_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188723_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188723_s0.sdf