CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195576_s0 (2538309)

Formula C₂₆H₂₂BrN₃O₃

MW 504.38

InChIKey BOOBWYAYDWCYRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 5.0817

PSA 62.21

MR 140.949

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.00558

PM7_Total_Energy_ev -5155.66384

PM7_Electronic_Energy_ev -45206.14871

PM7_Dipole_Debye 9.00568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 454.24

PM7_COSMO_Volue_cubic_ang 537.94

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.862090671641791

OPENEYE_Name 3-[4-[(3~{S},4~{S})-2-(4-bromobenzoyl)-4-methyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]oxazolidin-2-one

SMILES c1ccc(cc1)C2C(C(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)N5C(=O)OCC5)C

Canonical_SMILES Brc1ccc(cc1)C(=O)N1N=C([C@H]([C@H]1c1ccccc1)C)c1ccc(cc1)N1CCOC1=O

InChI 1/C26H22BrN3O3/c1-17-23(18-9-13-22(14-10-18)29-15-16-33-26(29)32)28-30(24(17)19-5-3-2-4-6-19)25(31)20-7-11-21(27)12-8-20/h2-14,17,24H,15-16H2,1H3

InChI_3D 1S/C26H22BrN3O3/c1-17-23(18-9-13-22(14-10-18)29-15-16-33-26(29)32)28-30(24(17)19-5-3-2-4-6-19)25(31)20-7-11-21(27)12-8-20/h2-14,17,24H,15-16H2,1H3/t17-,24+/m1/s1

AuxInfo 1/0/N:26,1,2,3,8,9,6,7,4,5,12,13,10,11,22,23,25,14,16,15,18,17,19,24,21,20,33,27,28,29,31,30,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;s14;;s15;;s22;s16;s19s24;s25;d19;s17s20s22;s21s24s27;d20;d21;s20s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s25;s26;s26;s26;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;3.0228,-1.3108,0;1.6179,-2.3289,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;3.6126,-2.1247,0;2.2078,-3.1429,0;2.2299,4.5479,0;3.0997,3.0466,0;2.0284,-1.417,0;1.3645,3.0439,0;-1.9056,.241,0;3.2081,-3.0449,0;3.1041,4.0518,0;1.0015,0,0;3.4832,-4.8065,0;.4993,2.5426,0;4.7963,-3.8547,0;5.1028,-4.8066,0;-.3065,.9518,0;;.1037,-.9946,0;1.3133,.9518,0;3.7949,-3.8546,0;.5008,1.5426,0;2.5317,-5.1142,0;-.3675,3.0413,0;4.2955,-5.3972,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;3.226,-.854,0;1.1205,-2.3799,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;4.1098,-2.0716,0;2.0025,-3.5988,0;2.2276,5.0479,0;3.5323,2.796,0;4.7446,-3.3574,0;5.2856,-3.7516,0;5.5597,-4.6035,0;5.3534,-5.2393,0;-.5571,1.3845,0;-.4893,-.1031,0;.601,-.9428,0;.1555,-1.4919,0;-.3936,-1.0464,0;

Duplicates CHEMBL5195576_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195576_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195576_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195576_s0.sdf

Formula	C₂₆H₂₂BrN₃O₃
MW	504.38
InChIKey	BOOBWYAYDWCYRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	5.0817
PSA	62.21
MR	140.949
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.00558
PM7_Total_Energy_ev	-5155.66384
PM7_Electronic_Energy_ev	-45206.14871
PM7_Dipole_Debye	9.00568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	454.24
PM7_COSMO_Volue_cubic_ang	537.94
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.862090671641791
OPENEYE_Name	3-[4-[(3~{S},4~{S})-2-(4-bromobenzoyl)-4-methyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]oxazolidin-2-one
SMILES	c1ccc(cc1)C2C(C(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)N5C(=O)OCC5)C
Canonical_SMILES	Brc1ccc(cc1)C(=O)N1N=C([C@H]([C@H]1c1ccccc1)C)c1ccc(cc1)N1CCOC1=O
InChI	1/C26H22BrN3O3/c1-17-23(18-9-13-22(14-10-18)29-15-16-33-26(29)32)28-30(24(17)19-5-3-2-4-6-19)25(31)20-7-11-21(27)12-8-20/h2-14,17,24H,15-16H2,1H3
InChI_3D	1S/C26H22BrN3O3/c1-17-23(18-9-13-22(14-10-18)29-15-16-33-26(29)32)28-30(24(17)19-5-3-2-4-6-19)25(31)20-7-11-21(27)12-8-20/h2-14,17,24H,15-16H2,1H3/t17-,24+/m1/s1
AuxInfo	1/0/N:26,1,2,3,8,9,6,7,4,5,12,13,10,11,22,23,25,14,16,15,18,17,19,24,21,20,33,27,28,29,31,30,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;s14;;s15;;s22;s16;s19s24;s25;d19;s17s20s22;s21s24s27;d20;d21;s20s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s25;s26;s26;s26;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;3.0228,-1.3108,0;1.6179,-2.3289,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;3.6126,-2.1247,0;2.2078,-3.1429,0;2.2299,4.5479,0;3.0997,3.0466,0;2.0284,-1.417,0;1.3645,3.0439,0;-1.9056,.241,0;3.2081,-3.0449,0;3.1041,4.0518,0;1.0015,0,0;3.4832,-4.8065,0;.4993,2.5426,0;4.7963,-3.8547,0;5.1028,-4.8066,0;-.3065,.9518,0;;.1037,-.9946,0;1.3133,.9518,0;3.7949,-3.8546,0;.5008,1.5426,0;2.5317,-5.1142,0;-.3675,3.0413,0;4.2955,-5.3972,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;3.226,-.854,0;1.1205,-2.3799,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;4.1098,-2.0716,0;2.0025,-3.5988,0;2.2276,5.0479,0;3.5323,2.796,0;4.7446,-3.3574,0;5.2856,-3.7516,0;5.5597,-4.6035,0;5.3534,-5.2393,0;-.5571,1.3845,0;-.4893,-.1031,0;.601,-.9428,0;.1555,-1.4919,0;-.3936,-1.0464,0;
Duplicates	CHEMBL5195576_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195576_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195576_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195576_s0.sdf