CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197696 (2540597)

Formula C₂₂H₁₈BrN₃O₂S

MW 468.37

InChIKey NIARUIPIWKVCQD-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.4947

PSA 93.31

MR 119.128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.02833

PM7_Total_Energy_ev -4491.17974

PM7_Electronic_Energy_ev -39757.60118

PM7_Dipole_Debye 5.10685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 370.28

PM7_COSMO_Volue_cubic_ang 485.49

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.3847021852576646

OPENEYE_Name 1-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylcyclobutanecarboxylic acid

SMILES c1ccc2c(c1)c(ccc2Br)Cn3c4cccnc4nc3SC5(CCC5)C(=O)O

Canonical_SMILES OC(=O)C1(CCC1)Sc1nc2c(n1Cc1ccc(c3c1cccc3)Br)cccn2

InChI 1/C22H18BrN3O2S/c23-17-9-8-14(15-5-1-2-6-16(15)17)13-26-18-7-3-12-24-19(18)25-21(26)29-22(20(27)28)10-4-11-22/h1-3,5-9,12H,4,10-11,13H2,(H,27,28)/f/h27H

InChI_3D 1S/C22H18BrN3O2S/c23-17-9-8-14(15-5-1-2-6-16(15)17)13-26-18-7-3-12-24-19(18)25-21(26)29-22(20(27)28)10-4-11-22/h1-3,5-9,12H,4,10-11,13H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,18,4,5,7,6,8,19,20,9,22,12,10,11,14,13,15,17,16,21,29,23,24,25,26,27,28/E:(10,11)(27,28)/F:1,2,3,18,4,5,7,6,8,19,20,9,22,12,10,11,14,13,15,17,16,21,29,23,24,25,27,26,28/E:(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;s18;s18;s17s19s20;s12;d9s15;s15d16;s13s16s22;d17;s17;s16s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s22;s22;s27;/rC:.9896,3.492,0;1.3003,4.4485,0;;1.6613,2.7504,0;2.2826,4.6633,0;4.2951,2.4206,0;.868,.5079,0;4.6046,3.3775,0;0,-1.0058,0;2.6417,2.9553,0;2.9512,3.9122,0;3.3119,2.2131,0;1.736,0,0;3.9308,4.1268,0;1.736,-1.0071,0;3.2858,-.5036,0;6.4018,-.8694,0;5.1699,-2.7355,0;6.0359,-2.2355,0;4.6699,-1.8695,0;5.5359,-1.3695,0;3.0029,1.262,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.4018,.1306,0;7.2679,-1.3694,0;5.0358,-.5035,0;4.2372,5.0787,0;.5007,3.3873,0;.9646,4.8191,0;-.4337,.2487,0;1.5066,2.2749,0;2.4371,5.1389,0;4.6297,2.049,0;.868,1.0079,0;5.0936,3.4816,0;-.4327,-1.2564,0;4.7369,-2.9856,0;5.4199,-3.1685,0;6.2859,-2.6685,0;6.4689,-1.9855,0;4.4198,-1.4365,0;4.2369,-2.1196,0;3.4784,1.1075,0;2.5273,1.4166,0;7.7009,-1.1194,0;

Duplicates CHEMBL5197696

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197696.sdf

Formula	C₂₂H₁₈BrN₃O₂S
MW	468.37
InChIKey	NIARUIPIWKVCQD-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.4947
PSA	93.31
MR	119.128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.02833
PM7_Total_Energy_ev	-4491.17974
PM7_Electronic_Energy_ev	-39757.60118
PM7_Dipole_Debye	5.10685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	370.28
PM7_COSMO_Volue_cubic_ang	485.49
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.3847021852576646
OPENEYE_Name	1-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylcyclobutanecarboxylic acid
SMILES	c1ccc2c(c1)c(ccc2Br)Cn3c4cccnc4nc3SC5(CCC5)C(=O)O
Canonical_SMILES	OC(=O)C1(CCC1)Sc1nc2c(n1Cc1ccc(c3c1cccc3)Br)cccn2
InChI	1/C22H18BrN3O2S/c23-17-9-8-14(15-5-1-2-6-16(15)17)13-26-18-7-3-12-24-19(18)25-21(26)29-22(20(27)28)10-4-11-22/h1-3,5-9,12H,4,10-11,13H2,(H,27,28)/f/h27H
InChI_3D	1S/C22H18BrN3O2S/c23-17-9-8-14(15-5-1-2-6-16(15)17)13-26-18-7-3-12-24-19(18)25-21(26)29-22(20(27)28)10-4-11-22/h1-3,5-9,12H,4,10-11,13H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,18,4,5,7,6,8,19,20,9,22,12,10,11,14,13,15,17,16,21,29,23,24,25,26,27,28/E:(10,11)(27,28)/F:1,2,3,18,4,5,7,6,8,19,20,9,22,12,10,11,14,13,15,17,16,21,29,23,24,25,27,26,28/E:(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;s18;s18;s17s19s20;s12;d9s15;s15d16;s13s16s22;d17;s17;s16s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s22;s22;s27;/rC:.9896,3.492,0;1.3003,4.4485,0;;1.6613,2.7504,0;2.2826,4.6633,0;4.2951,2.4206,0;.868,.5079,0;4.6046,3.3775,0;0,-1.0058,0;2.6417,2.9553,0;2.9512,3.9122,0;3.3119,2.2131,0;1.736,0,0;3.9308,4.1268,0;1.736,-1.0071,0;3.2858,-.5036,0;6.4018,-.8694,0;5.1699,-2.7355,0;6.0359,-2.2355,0;4.6699,-1.8695,0;5.5359,-1.3695,0;3.0029,1.262,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.4018,.1306,0;7.2679,-1.3694,0;5.0358,-.5035,0;4.2372,5.0787,0;.5007,3.3873,0;.9646,4.8191,0;-.4337,.2487,0;1.5066,2.2749,0;2.4371,5.1389,0;4.6297,2.049,0;.868,1.0079,0;5.0936,3.4816,0;-.4327,-1.2564,0;4.7369,-2.9856,0;5.4199,-3.1685,0;6.2859,-2.6685,0;6.4689,-1.9855,0;4.4198,-1.4365,0;4.2369,-2.1196,0;3.4784,1.1075,0;2.5273,1.4166,0;7.7009,-1.1194,0;
Duplicates	CHEMBL5197696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197696.sdf