CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196996 (2539844)

Formula C₁₉H₁₂BrN₃O₃

MW 410.23

InChIKey KBHIUPGQIQGDDF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 4.05498

PSA 96.1

MR 97.8213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.81537

PM7_Total_Energy_ev -4160.67022

PM7_Electronic_Energy_ev -28817.4823

PM7_Dipole_Debye 6.25287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -1.673

PM7_COSMO_Area_square_ang 378.78

PM7_COSMO_Volue_cubic_ang 414.88

PM7_Electron_Affinity_ev 1.673

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.6375

PM7_Electronigativity_ev 5.6375

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 4.008248991045529

OPENEYE_Name 2-[4-[(4-bromophenyl)methoxy]-3-cyano-phenyl]pyrimidine-4-carboxylic acid

SMILES C(#N)c1cc(ccc1OCc2ccc(cc2)Br)c3nccc(n3)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OCc1ccc(cc1)Br)c1nccc(n1)C(=O)O

InChI 1/C19H12BrN3O3/c20-15-4-1-12(2-5-15)11-26-17-6-3-13(9-14(17)10-21)18-22-8-7-16(23-18)19(24)25/h1-9H,11H2,(H,24,25)/f/h24H

InChI_3D 1S/C19H12BrN3O3/c20-15-4-1-12(2-5-15)11-26-17-6-3-13(9-14(17)10-21)18-22-8-7-16(23-18)19(24)25/h1-9H,11H2,(H,24,25)

AuxInfo 1/1/N:3,4,2,6,7,5,8,10,9,1,19,13,12,11,15,16,14,17,18,26,20,21,22,23,24,25/E:(1,2)(4,5)(24,25)/F:3,4,2,6,7,5,8,10,9,1,19,13,12,11,15,16,14,17,18,26,20,21,22,24,23,25/E:(1,2)(4,5)/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s9;s2d9;s3d4;s5d11;s6d7;s8;s12;s16;s13;t1;s10d17;d16s17;d18;s18;s14s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s24;/rC:5.2005,.9926,0;2.6023,2.5026,0;4.3534,5.5003,0;6.0884,5.4952,0;3.4742,3.0027,0;4.3563,6.5054,0;6.0913,6.5004,0;;3.4654,.9976,0;0,1.0051,0;4.3374,1.4977,0;2.6023,1.5026,0;5.2195,5.0002,0;4.3462,2.5028,0;5.2253,7.0106,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;5.2166,4.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;1.7334,-1.9976,0;5.2137,3.0003,0;5.2282,8.0106,0;2.1696,2.7532,0;3.92,5.2509,0;6.5203,5.2434,0;3.4742,3.5027,0;3.9233,6.7554,0;6.5258,6.7479,0;-.4327,-.2506,0;3.4632,.4976,0;-.4337,1.2538,0;5.7166,3.9988,0;4.7166,4.0017,0;1.7334,-2.4976,0;

Duplicates CHEMBL5196996

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196996.sdf

Formula	C₁₉H₁₂BrN₃O₃
MW	410.23
InChIKey	KBHIUPGQIQGDDF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	4.05498
PSA	96.1
MR	97.8213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.81537
PM7_Total_Energy_ev	-4160.67022
PM7_Electronic_Energy_ev	-28817.4823
PM7_Dipole_Debye	6.25287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-1.673
PM7_COSMO_Area_square_ang	378.78
PM7_COSMO_Volue_cubic_ang	414.88
PM7_Electron_Affinity_ev	1.673
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.6375
PM7_Electronigativity_ev	5.6375
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	4.008248991045529
OPENEYE_Name	2-[4-[(4-bromophenyl)methoxy]-3-cyano-phenyl]pyrimidine-4-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCc2ccc(cc2)Br)c3nccc(n3)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OCc1ccc(cc1)Br)c1nccc(n1)C(=O)O
InChI	1/C19H12BrN3O3/c20-15-4-1-12(2-5-15)11-26-17-6-3-13(9-14(17)10-21)18-22-8-7-16(23-18)19(24)25/h1-9H,11H2,(H,24,25)/f/h24H
InChI_3D	1S/C19H12BrN3O3/c20-15-4-1-12(2-5-15)11-26-17-6-3-13(9-14(17)10-21)18-22-8-7-16(23-18)19(24)25/h1-9H,11H2,(H,24,25)
AuxInfo	1/1/N:3,4,2,6,7,5,8,10,9,1,19,13,12,11,15,16,14,17,18,26,20,21,22,23,24,25/E:(1,2)(4,5)(24,25)/F:3,4,2,6,7,5,8,10,9,1,19,13,12,11,15,16,14,17,18,26,20,21,22,24,23,25/E:(1,2)(4,5)/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s9;s2d9;s3d4;s5d11;s6d7;s8;s12;s16;s13;t1;s10d17;d16s17;d18;s18;s14s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s24;/rC:5.2005,.9926,0;2.6023,2.5026,0;4.3534,5.5003,0;6.0884,5.4952,0;3.4742,3.0027,0;4.3563,6.5054,0;6.0913,6.5004,0;;3.4654,.9976,0;0,1.0051,0;4.3374,1.4977,0;2.6023,1.5026,0;5.2195,5.0002,0;4.3462,2.5028,0;5.2253,7.0106,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;5.2166,4.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;1.7334,-1.9976,0;5.2137,3.0003,0;5.2282,8.0106,0;2.1696,2.7532,0;3.92,5.2509,0;6.5203,5.2434,0;3.4742,3.5027,0;3.9233,6.7554,0;6.5258,6.7479,0;-.4327,-.2506,0;3.4632,.4976,0;-.4337,1.2538,0;5.7166,3.9988,0;4.7166,4.0017,0;1.7334,-2.4976,0;
Duplicates	CHEMBL5196996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196996.sdf