CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180882 (96666)

Formula C₂₁H₂₄BrN₅O

MW 442.36

InChIKey OGEAASSLWZDQBM-ORVKFNBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.0378

PSA 83.56

MR 115.746

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.95033

PM7_Total_Energy_ev -4352.26431

PM7_Electronic_Energy_ev -34324.70978

PM7_Dipole_Debye 5.10819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 438.12

PM7_COSMO_Volue_cubic_ang 485.2

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.808749404194471

OPENEYE_Name 2-[4-(5-bromo-3-methyl-2-pyridyl)butylamino]-5-[(6-methyl-3-pyridyl)methyl]-1~{H}-pyrimidin-6-one

SMILES c1cc(ncc1Cc2cnc([nH]c2=O)NCCCCc3c(cc(cn3)Br)C)C

Canonical_SMILES Brc1cnc(c(c1)C)CCCCNc1ncc(c(=O)[nH]1)Cc1ccc(nc1)C

InChI 1/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)/f/h23,27H

InChI_3D 1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)

AuxInfo 1/1/N:15,16,19,20,18,2,1,21,3,17,4,11,5,7,9,6,12,8,10,13,14,28,26,22,23,24,25,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s2;s7;;d11;s12;;s7;s9;s6s12;s10;s18;s19;s20;s4d9;s5d10;s11d14;s13s14;s14s21;d13;s8;s1;s2;s3;s4;s5;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:;-.8675,.4975,0;10.4123,1.9608,0;.8675,1.5027,0;11.2756,.4557,0;.8675,.4975,0;9.5434,1.4657,0;11.2784,1.4609,0;-.8675,1.5027,0;9.5406,.4605,0;2.598,-1.505,0;2.5981,-.505,0;3.47,-.0049,0;4.3331,-1.5098,0;8.6795,1.9693,0;-1.735,2.0001,0;1.7328,-.0038,0;8.6717,-.0346,0;7.8029,-.5296,0;6.934,-1.0246,0;6.0651,-1.5197,0;0,2.0104,0;10.4067,-.0496,0;3.4612,-2.0098,0;4.3418,-.5048,0;5.1963,-2.0147,0;3.4699,.9951,0;12.1451,1.9597,0;0,-.5,0;-1.3001,.2469,0;10.4137,2.4608,0;1.3012,1.7514,0;11.7087,.2057,0;2.1643,-1.7538,0;8.9313,2.4013,0;8.4277,1.5374,0;8.2475,2.2211,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;8.9193,-.469,0;8.4242,.3999,0;8.0504,-.964,0;7.5554,-.0952,0;7.1815,-1.4591,0;6.6865,-.5902,0;6.3126,-1.9541,0;5.8176,-1.0852,0;4.7755,-.2561,0;5.1934,-2.5147,0;

Duplicates ChEBI180882

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180882.sdf

Formula	C₂₁H₂₄BrN₅O
MW	442.36
InChIKey	OGEAASSLWZDQBM-ORVKFNBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.0378
PSA	83.56
MR	115.746
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.95033
PM7_Total_Energy_ev	-4352.26431
PM7_Electronic_Energy_ev	-34324.70978
PM7_Dipole_Debye	5.10819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	438.12
PM7_COSMO_Volue_cubic_ang	485.2
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.808749404194471
OPENEYE_Name	2-[4-(5-bromo-3-methyl-2-pyridyl)butylamino]-5-[(6-methyl-3-pyridyl)methyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(ncc1Cc2cnc([nH]c2=O)NCCCCc3c(cc(cn3)Br)C)C
Canonical_SMILES	Brc1cnc(c(c1)C)CCCCNc1ncc(c(=O)[nH]1)Cc1ccc(nc1)C
InChI	1/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)/f/h23,27H
InChI_3D	1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)
AuxInfo	1/1/N:15,16,19,20,18,2,1,21,3,17,4,11,5,7,9,6,12,8,10,13,14,28,26,22,23,24,25,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s2;s7;;d11;s12;;s7;s9;s6s12;s10;s18;s19;s20;s4d9;s5d10;s11d14;s13s14;s14s21;d13;s8;s1;s2;s3;s4;s5;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:;-.8675,.4975,0;10.4123,1.9608,0;.8675,1.5027,0;11.2756,.4557,0;.8675,.4975,0;9.5434,1.4657,0;11.2784,1.4609,0;-.8675,1.5027,0;9.5406,.4605,0;2.598,-1.505,0;2.5981,-.505,0;3.47,-.0049,0;4.3331,-1.5098,0;8.6795,1.9693,0;-1.735,2.0001,0;1.7328,-.0038,0;8.6717,-.0346,0;7.8029,-.5296,0;6.934,-1.0246,0;6.0651,-1.5197,0;0,2.0104,0;10.4067,-.0496,0;3.4612,-2.0098,0;4.3418,-.5048,0;5.1963,-2.0147,0;3.4699,.9951,0;12.1451,1.9597,0;0,-.5,0;-1.3001,.2469,0;10.4137,2.4608,0;1.3012,1.7514,0;11.7087,.2057,0;2.1643,-1.7538,0;8.9313,2.4013,0;8.4277,1.5374,0;8.2475,2.2211,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;8.9193,-.469,0;8.4242,.3999,0;8.0504,-.964,0;7.5554,-.0952,0;7.1815,-1.4591,0;6.6865,-.5902,0;6.3126,-1.9541,0;5.8176,-1.0852,0;4.7755,-.2561,0;5.1934,-2.5147,0;
Duplicates	ChEBI180882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180882.sdf