CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196601_s0_t0 (2539409)

Formula C₂₆H₂₅BrN₄O₃

MW 521.41

InChIKey LIFKHVYNXCOOCC-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 6.53

logP 5.6291

PSA 83.89

MR 142.673

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.66703

PM7_Total_Energy_ev -5383.29351

PM7_Electronic_Energy_ev -47160.43142

PM7_Dipole_Debye 6.42116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 491.53

PM7_COSMO_Volue_cubic_ang 562.99

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.767107429971109

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

SMILES c1ccnc(c1)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)c1ccccn1)C(=O)c1ccc(cc1)Br

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/h4-15,23H,16H2,1-3H3,(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/h4-15,23H,16H2,1-3H3,(H,29,33)/t23-/m0/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;s17s21;;;;s23s24s25;d12s17;d18;s19s22s28;s15s20;d19;d20;s20s26;s16;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;1.1051,5.15,0;2.7564,5.6823,0;5.8651,1.8917,0;5.1675,3.4802,0;.7967,6.1067,0;2.448,6.639,0;6.7855,2.2958,0;6.0879,3.8844,0;.8675,.4975,0;-.8675,1.5027,0;2.0834,4.9426,0;5.0608,2.4859,0;1.4666,6.8561,0;6.9015,3.2943,0;.8675,1.5027,0;2.3902,3.9909,0;4.1452,2.0838,0;1.8307,8.5495,0;1.7986,3.1827,0;2.3856,2.3732,0;4.1501,9.8224,0;2.7377,9.7517,0;4.2208,8.41,0;3.4792,9.0808,0;0,2.0104,0;3.3424,3.6803,0;3.3392,2.6757,0;1.1598,7.8079,0;4.0356,1.0898,0;1.5239,9.5012,0;2.8084,8.3392,0;7.8171,3.6964,0;0,-.5,0;-1.3001,.2469,0;.7702,4.7787,0;3.2451,5.5765,0;5.8096,1.3948,0;4.7641,3.7756,0;.3076,6.2104,0;2.7846,7.0088,0;7.1876,1.9987,0;6.1412,4.3816,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4279,3.5183,0;1.4264,2.8488,0;2.5867,1.9154,0;4.5209,9.487,0;3.7793,10.1578,0;4.4855,10.1932,0;3.0731,10.1225,0;2.4022,9.3809,0;2.3669,10.0871,0;3.8854,8.0392,0;4.5562,8.7807,0;4.5916,8.0745,0;.671,7.913,0;

Duplicates CHEMBL5196601_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t0.sdf

Formula	C₂₆H₂₅BrN₄O₃
MW	521.41
InChIKey	LIFKHVYNXCOOCC-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	6.53
logP	5.6291
PSA	83.89
MR	142.673
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.66703
PM7_Total_Energy_ev	-5383.29351
PM7_Electronic_Energy_ev	-47160.43142
PM7_Dipole_Debye	6.42116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	491.53
PM7_COSMO_Volue_cubic_ang	562.99
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.767107429971109
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-bromobenzoyl)-3-(2-pyridyl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccnc(c1)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)c1ccccn1)C(=O)c1ccc(cc1)Br
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/h4-15,23H,16H2,1-3H3,(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/h4-15,23H,16H2,1-3H3,(H,29,33)/t23-/m0/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;s17s21;;;;s23s24s25;d12s17;d18;s19s22s28;s15s20;d19;d20;s20s26;s16;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;1.1051,5.15,0;2.7564,5.6823,0;5.8651,1.8917,0;5.1675,3.4802,0;.7967,6.1067,0;2.448,6.639,0;6.7855,2.2958,0;6.0879,3.8844,0;.8675,.4975,0;-.8675,1.5027,0;2.0834,4.9426,0;5.0608,2.4859,0;1.4666,6.8561,0;6.9015,3.2943,0;.8675,1.5027,0;2.3902,3.9909,0;4.1452,2.0838,0;1.8307,8.5495,0;1.7986,3.1827,0;2.3856,2.3732,0;4.1501,9.8224,0;2.7377,9.7517,0;4.2208,8.41,0;3.4792,9.0808,0;0,2.0104,0;3.3424,3.6803,0;3.3392,2.6757,0;1.1598,7.8079,0;4.0356,1.0898,0;1.5239,9.5012,0;2.8084,8.3392,0;7.8171,3.6964,0;0,-.5,0;-1.3001,.2469,0;.7702,4.7787,0;3.2451,5.5765,0;5.8096,1.3948,0;4.7641,3.7756,0;.3076,6.2104,0;2.7846,7.0088,0;7.1876,1.9987,0;6.1412,4.3816,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4279,3.5183,0;1.4264,2.8488,0;2.5867,1.9154,0;4.5209,9.487,0;3.7793,10.1578,0;4.4855,10.1932,0;3.0731,10.1225,0;2.4022,9.3809,0;2.3669,10.0871,0;3.8854,8.0392,0;4.5562,8.7807,0;4.5916,8.0745,0;.671,7.913,0;
Duplicates	CHEMBL5196601_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196601_s0_t0.sdf