CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196601_s0_t1 (2539410)

Formula C₂₆H₂₅BrN₄O₃

MW 521.41

InChIKey LZXUFOYMPQREIR-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 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.3338

PSA 89.27

MR 135.75

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.30696

PM7_Total_Energy_ev -5383.05723

PM7_Electronic_Energy_ev -46832.91074

PM7_Dipole_Debye 7.90098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 491.65

PM7_COSMO_Volue_cubic_ang 561.5

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.0899866804646816

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[1-[(~{R})-(4-bromophenyl)-hydroxy-methyl]-5-(2-pyridyl)pyrazol-3-yl]phenyl]carbamate

SMILES c1ccnc(c1)c2cc(nn2C(c3ccc(cc3)Br)O)c4ccc(cc4)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)c1nn(c(c1)c1ccccn1)[C@@H](c1ccc(cc1)Br)O

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

InChI_3D 1S/C26H25BrN4O3/c1-26(2,3)34-25(33)29-20-13-9-17(10-14-20)22-16-23(21-6-4-5-15-28-21)31(30-22)24(32)18-7-11-19(27)12-8-18/h4-16,24,32H,1-3H3,(H,29,33)/t24-/m1/s1

AuxInfo 1/1/N:23,24,25,1,2,11,5,6,3,4,9,10,7,8,12,21,13,14,16,15,17,18,22,19,20,26,34,27,30,28,29,31,32,33/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13;s14;;s18;s17d21;;;;s23s24s25;d12s17;d18;s19s22s28;s15s20;s19;d20;s20s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:;-.8675,.4975,0;2.6393,4.9207,0;4.2233,4.2129,0;4.009,-.6779,0;2.3107,-1.0333,0;3.0494,5.8385,0;4.6334,5.1307,0;4.2149,-1.6618,0;2.5166,-2.0172,0;.8675,.4975,0;-.8675,1.5027,0;3.2284,4.1126,0;3.0579,-.3686,0;4.0485,5.9481,0;3.4697,-2.3364,0;.8675,1.5027,0;2.8204,3.1996,0;2.8531,.6102,0;5.4511,6.9643,0;1.8414,2.996,0;1.735,2.0001,0;7.8484,8.0837,0;6.9569,6.9859,0;6.7505,8.9752,0;6.8537,7.9805,0;0,2.0104,0;3.3221,2.3341,0;2.6483,1.589,0;4.4565,6.8611,0;3.8319,.815,0;6.0378,6.1545,0;5.8591,7.8773,0;3.6746,-3.3152,0;0,-.5,0;-1.3001,.2469,0;2.142,4.8684,0;4.5161,3.8076,0;4.3811,-.3439,0;1.8359,-.8766,0;2.7548,6.2425,0;5.1309,5.1808,0;4.6904,-1.8164,0;2.143,-2.3495,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3637,.5078,0;1.4709,3.3317,0;7.7968,8.581,0;7.9,7.5864,0;8.3457,8.1353,0;7.4543,7.0375,0;6.4596,6.9343,0;7.0085,6.4885,0;6.2532,8.9236,0;7.2479,9.0268,0;6.6989,9.4725,0;4.1631,7.266,0;3.9879,1.29,0;

Duplicates CHEMBL5196601_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t1.sdf

Formula	C₂₆H₂₅BrN₄O₃
MW	521.41
InChIKey	LZXUFOYMPQREIR-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	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.3338
PSA	89.27
MR	135.75
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.30696
PM7_Total_Energy_ev	-5383.05723
PM7_Electronic_Energy_ev	-46832.91074
PM7_Dipole_Debye	7.90098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	491.65
PM7_COSMO_Volue_cubic_ang	561.5
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.0899866804646816
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[1-[(~{R})-(4-bromophenyl)-hydroxy-methyl]-5-(2-pyridyl)pyrazol-3-yl]phenyl]carbamate
SMILES	c1ccnc(c1)c2cc(nn2C(c3ccc(cc3)Br)O)c4ccc(cc4)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)c1nn(c(c1)c1ccccn1)[C@@H](c1ccc(cc1)Br)O
InChI	1/C26H25BrN4O3/c1-26(2,3)34-25(33)29-20-13-9-17(10-14-20)22-16-23(21-6-4-5-15-28-21)31(30-22)24(32)18-7-11-19(27)12-8-18/h4-16,24,32H,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C26H25BrN4O3/c1-26(2,3)34-25(33)29-20-13-9-17(10-14-20)22-16-23(21-6-4-5-15-28-21)31(30-22)24(32)18-7-11-19(27)12-8-18/h4-16,24,32H,1-3H3,(H,29,33)/t24-/m1/s1
AuxInfo	1/1/N:23,24,25,1,2,11,5,6,3,4,9,10,7,8,12,21,13,14,16,15,17,18,22,19,20,26,34,27,30,28,29,31,32,33/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13;s14;;s18;s17d21;;;;s23s24s25;d12s17;d18;s19s22s28;s15s20;s19;d20;s20s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:;-.8675,.4975,0;2.6393,4.9207,0;4.2233,4.2129,0;4.009,-.6779,0;2.3107,-1.0333,0;3.0494,5.8385,0;4.6334,5.1307,0;4.2149,-1.6618,0;2.5166,-2.0172,0;.8675,.4975,0;-.8675,1.5027,0;3.2284,4.1126,0;3.0579,-.3686,0;4.0485,5.9481,0;3.4697,-2.3364,0;.8675,1.5027,0;2.8204,3.1996,0;2.8531,.6102,0;5.4511,6.9643,0;1.8414,2.996,0;1.735,2.0001,0;7.8484,8.0837,0;6.9569,6.9859,0;6.7505,8.9752,0;6.8537,7.9805,0;0,2.0104,0;3.3221,2.3341,0;2.6483,1.589,0;4.4565,6.8611,0;3.8319,.815,0;6.0378,6.1545,0;5.8591,7.8773,0;3.6746,-3.3152,0;0,-.5,0;-1.3001,.2469,0;2.142,4.8684,0;4.5161,3.8076,0;4.3811,-.3439,0;1.8359,-.8766,0;2.7548,6.2425,0;5.1309,5.1808,0;4.6904,-1.8164,0;2.143,-2.3495,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3637,.5078,0;1.4709,3.3317,0;7.7968,8.581,0;7.9,7.5864,0;8.3457,8.1353,0;7.4543,7.0375,0;6.4596,6.9343,0;7.0085,6.4885,0;6.2532,8.9236,0;7.2479,9.0268,0;6.6989,9.4725,0;4.1631,7.266,0;3.9879,1.29,0;
Duplicates	CHEMBL5196601_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t1.sdf