CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111434 (12455)

Formula C₂₀H₁₃BrCl₂N₄O

MW 476.16

InChIKey LXANAWKXDMMAQX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 5.8814

PSA 59.81

MR 117.76

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.69356

PM7_Total_Energy_ev -4427.64007

PM7_Electronic_Energy_ev -34643.80424

PM7_Dipole_Debye 3.9581

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 395.07

PM7_COSMO_Volue_cubic_ang 466.66

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.4775410176531674

OPENEYE_Name 2-(3-bromoanilino)-6-(2,6-dichlorophenyl)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(cc(c1)Br)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C

Canonical_SMILES Brc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C20H13BrCl2N4O/c1-27-18-11(8-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-20(26-18)25-13-5-2-4-12(21)9-13/h2-10H,1H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C20H13BrCl2N4O/c1-27-18-11(8-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-20(26-18)25-13-5-2-4-12(21)9-13/h2-10H,1H3,(H,24,25,26)

AuxInfo 1/1/N:20,1,2,6,3,4,5,17,7,8,9,14,11,18,12,13,10,15,19,16,28,26,27,21,24,22,23,25/E:(6,7)(15,16)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClClBrHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;d8;;s3d7;s4d10;d5s10;d6s7;s9;;s9;s10d17;s18;;s8d16;d15s16;s15s19s20;s11s16;d19;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s24;/rC:-6.9418,-.0096,0;2.5963,2.5167,0;-6.0729,-.5046,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.9447,.9956,0;-5.2097,1.0005,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-6.0787,1.5057,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;-6.0816,2.5057,0;-7.3738,-.2615,0;3.0282,2.7687,0;-6.0715,-1.0046,0;1.7256,3.5114,0;3.0341,1.2642,0;-7.3792,1.243,0;-4.7767,1.2505,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;

Duplicates CHEMBL111434

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111434.sdf

Formula	C₂₀H₁₃BrCl₂N₄O
MW	476.16
InChIKey	LXANAWKXDMMAQX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	5.8814
PSA	59.81
MR	117.76
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.69356
PM7_Total_Energy_ev	-4427.64007
PM7_Electronic_Energy_ev	-34643.80424
PM7_Dipole_Debye	3.9581
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	395.07
PM7_COSMO_Volue_cubic_ang	466.66
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.4775410176531674
OPENEYE_Name	2-(3-bromoanilino)-6-(2,6-dichlorophenyl)-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(cc(c1)Br)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C
Canonical_SMILES	Brc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C20H13BrCl2N4O/c1-27-18-11(8-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-20(26-18)25-13-5-2-4-12(21)9-13/h2-10H,1H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C20H13BrCl2N4O/c1-27-18-11(8-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-20(26-18)25-13-5-2-4-12(21)9-13/h2-10H,1H3,(H,24,25,26)
AuxInfo	1/1/N:20,1,2,6,3,4,5,17,7,8,9,14,11,18,12,13,10,15,19,16,28,26,27,21,24,22,23,25/E:(6,7)(15,16)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClClBrHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;d8;;s3d7;s4d10;d5s10;d6s7;s9;;s9;s10d17;s18;;s8d16;d15s16;s15s19s20;s11s16;d19;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s24;/rC:-6.9418,-.0096,0;2.5963,2.5167,0;-6.0729,-.5046,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.9447,.9956,0;-5.2097,1.0005,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-6.0787,1.5057,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;-6.0816,2.5057,0;-7.3738,-.2615,0;3.0282,2.7687,0;-6.0715,-1.0046,0;1.7256,3.5114,0;3.0341,1.2642,0;-7.3792,1.243,0;-4.7767,1.2505,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL111434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111434.sdf