CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187331_s0 (2529233)

Formula C₂₆H₂₂BrN₃O₃

MW 504.38

InChIKey VQQCCBQHEIZHIS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

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 7.18

logP 5.6216

PSA 71

MR 139.559

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.95064

PM7_Total_Energy_ev -5155.38604

PM7_Electronic_Energy_ev -43511.60149

PM7_Dipole_Debye 7.34334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 479.6

PM7_COSMO_Volue_cubic_ang 545.64

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.9323548417601817

OPENEYE_Name allyl ~{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)OCC=C

Canonical_SMILES C=CCOC(=O)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)Br

InChI 1/C26H22BrN3O3/c1-2-16-33-26(32)28-22-14-10-18(11-15-22)23-17-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h2-15,24H,1,16-17H2,(H,28,32)/f/h28H

InChI_3D 1S/C26H22BrN3O3/c1-2-16-33-26(32)28-22-14-10-18(11-15-22)23-17-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h2-15,24H,1,16-17H2,(H,28,32)/t24-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,8,9,6,7,4,5,12,13,10,11,26,24,14,16,15,18,17,19,25,22,23,33,29,27,28,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;s14;;d20;s15;;s19;s16s24;s21;d19;s22s25s27;s17s23;d22;d23;s23s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s24;s24;s25;s26;s26;s29;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;1.7677,-2.5356,0;3.1725,-1.5174,0;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;7.3334,-2.834,0;6.9256,-3.7471,0;.4993,2.5426,0;4.3495,-3.144,0;;-.3065,.9518,0;5.9309,-3.8504,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;-.3675,3.0413,0;4.7573,-2.2309,0;4.9363,-3.9537,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6804,-1.7726,0;2.7859,-.2467,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;1.5624,-2.9915,0;3.6697,-1.4643,0;2.2276,5.0479,0;3.5323,2.796,0;7.8307,-2.7823,0;7.04,-2.4291,0;7.219,-4.1519,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;5.8793,-3.3531,0;5.9826,-4.3477,0;3.1509,-3.7039,0;

Duplicates CHEMBL5187331_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187331_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187331_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187331_s0.sdf

Formula	C₂₆H₂₂BrN₃O₃
MW	504.38
InChIKey	VQQCCBQHEIZHIS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
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	7.18
logP	5.6216
PSA	71
MR	139.559
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.95064
PM7_Total_Energy_ev	-5155.38604
PM7_Electronic_Energy_ev	-43511.60149
PM7_Dipole_Debye	7.34334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	479.6
PM7_COSMO_Volue_cubic_ang	545.64
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.9323548417601817
OPENEYE_Name	allyl ~{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)OCC=C
Canonical_SMILES	C=CCOC(=O)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)Br
InChI	1/C26H22BrN3O3/c1-2-16-33-26(32)28-22-14-10-18(11-15-22)23-17-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h2-15,24H,1,16-17H2,(H,28,32)/f/h28H
InChI_3D	1S/C26H22BrN3O3/c1-2-16-33-26(32)28-22-14-10-18(11-15-22)23-17-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h2-15,24H,1,16-17H2,(H,28,32)/t24-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,8,9,6,7,4,5,12,13,10,11,26,24,14,16,15,18,17,19,25,22,23,33,29,27,28,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;s14;;d20;s15;;s19;s16s24;s21;d19;s22s25s27;s17s23;d22;d23;s23s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s24;s24;s25;s26;s26;s29;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;1.7677,-2.5356,0;3.1725,-1.5174,0;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;7.3334,-2.834,0;6.9256,-3.7471,0;.4993,2.5426,0;4.3495,-3.144,0;;-.3065,.9518,0;5.9309,-3.8504,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;-.3675,3.0413,0;4.7573,-2.2309,0;4.9363,-3.9537,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6804,-1.7726,0;2.7859,-.2467,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;1.5624,-2.9915,0;3.6697,-1.4643,0;2.2276,5.0479,0;3.5323,2.796,0;7.8307,-2.7823,0;7.04,-2.4291,0;7.219,-4.1519,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;5.8793,-3.3531,0;5.9826,-4.3477,0;3.1509,-3.7039,0;
Duplicates	CHEMBL5187331_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187331_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187331_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187331_s0.sdf