CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188416_s0 (2530393)

Formula C₂₇H₂₆BrN₃O₃

MW 520.42

InChIKey VSQXKEVSUSRVLZ-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 -28.52724

PM7_Total_Energy_ev -5333.6044

PM7_Electronic_Energy_ev -46950.08833

PM7_Dipole_Debye 7.68157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 494.63

PM7_COSMO_Volue_cubic_ang 571.09

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.8624842410489157

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

SMILES c1ccc(cc1)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)c1ccccc1)C(=O)c1ccc(cc1)Br

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

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

AuxInfo 1/1/N:24,25,26,1,2,3,8,9,6,7,4,5,12,13,10,11,22,14,16,15,18,17,19,23,20,21,27,34,30,28,29,31,32,33/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;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;2.5827,-.7035,0;1.1778,-1.7216,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.2299,4.5479,0;3.0997,3.0466,0;1.5883,-.8097,0;1.3645,3.0439,0;-1.9056,.241,0;2.768,-2.4376,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;-.3675,3.0413,0;3.5338,-4.9701,0;1.9524,-4.2637,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.6697,-1.4643,0;1.5624,-2.9915,0;2.2276,5.0479,0;3.5323,2.796,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;

Duplicates CHEMBL5188416_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188416_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188416_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188416_s0.sdf

Formula	C₂₇H₂₆BrN₃O₃
MW	520.42
InChIKey	VSQXKEVSUSRVLZ-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	-28.52724
PM7_Total_Energy_ev	-5333.6044
PM7_Electronic_Energy_ev	-46950.08833
PM7_Dipole_Debye	7.68157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	494.63
PM7_COSMO_Volue_cubic_ang	571.09
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.8624842410489157
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccc(cc1)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)c1ccccc1)C(=O)c1ccc(cc1)Br
InChI	1/C27H26BrN3O3/c1-27(2,3)34-26(33)29-22-15-11-18(12-16-22)23-17-24(19-7-5-4-6-8-19)31(30-23)25(32)20-9-13-21(28)14-10-20/h4-16,24H,17H2,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H26BrN3O3/c1-27(2,3)34-26(33)29-22-15-11-18(12-16-22)23-17-24(19-7-5-4-6-8-19)31(30-23)25(32)20-9-13-21(28)14-10-20/h4-16,24H,17H2,1-3H3,(H,29,33)/t24-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,8,9,6,7,4,5,12,13,10,11,22,14,16,15,18,17,19,23,20,21,27,34,30,28,29,31,32,33/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;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;2.5827,-.7035,0;1.1778,-1.7216,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.2299,4.5479,0;3.0997,3.0466,0;1.5883,-.8097,0;1.3645,3.0439,0;-1.9056,.241,0;2.768,-2.4376,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;-.3675,3.0413,0;3.5338,-4.9701,0;1.9524,-4.2637,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.6697,-1.4643,0;1.5624,-2.9915,0;2.2276,5.0479,0;3.5323,2.796,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;
Duplicates	CHEMBL5188416_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188416_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188416_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188416_s0.sdf