CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193034 (2535489)

Formula C₂₂H₁₈ClN₇O

MW 431.88

InChIKey DOEJFMVJOIMDQV-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.6467

PSA 93.54

MR 118.75

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.58459

PM7_Total_Energy_ev -4807.68861

PM7_Electronic_Energy_ev -37103.76914

PM7_Dipole_Debye 6.48128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.243

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 443.16

PM7_COSMO_Volue_cubic_ang 486.65

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.243

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 2.7330977940190424

OPENEYE_Name ~{N}-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(ccc1Cn2cc(nn2)COc3ccc(cc3)Nc4c5cc[nH]c5ncn4)Cl

Canonical_SMILES Clc1ccc(cc1)Cn1nnc(c1)COc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C22H18ClN7O/c23-16-3-1-15(2-4-16)11-30-12-18(28-29-30)13-31-19-7-5-17(6-8-19)27-22-20-9-10-24-21(20)25-14-26-22/h1-10,12,14H,11,13H2,(H2,24,25,26,27)/f/h24,27H

InChI_3D 1S/C22H18ClN7O/c23-16-3-1-15(2-4-16)11-30-12-18(28-29-30)13-31-19-7-5-17(6-8-19)27-22-20-9-10-24-21(20)25-14-26-22/h1-10,12,14H,11,13H2,(H2,24,25,26,27)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,10,21,11,22,12,14,17,15,18,16,13,19,20,31,27,23,24,29,25,26,28,30/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;;;s9;s1d2;s3d4;s5d6;s7d8;d11;d13;s13;s14;s18;d12s19;s12d20;s18;d25;s10s19;s11s21s26;s15s20;s16s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s27;s29;/rC:-2.6212,8.2482,0;-4.022,9.272,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-2.0281,9.0598,0;-3.4288,10.0836,0;;.592,-.8146,0;-4.4907,5.7909,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.6152,8.3585,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-2.4289,9.9816,0;-5.2989,5.2021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.2052,7.5511,0;-5.2989,4.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-6.1084,5.7918,0;-5.7999,6.7447,0;0,-1.6294,0;-4.7953,6.7438,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-1.8388,10.7889,0;-2.4198,7.7906,0;-4.5192,9.325,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-1.5311,9.0046,0;-3.6322,10.5403,0;.1545,.4755,0;1.092,-.8146,0;-4.0155,5.6356,0;-3.1265,-1.5674,0;-4.6089,7.8462,0;-3.8016,7.2561,0;-5.7989,4.2021,0;-4.7989,4.2021,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5193034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193034.sdf

Formula	C₂₂H₁₈ClN₇O
MW	431.88
InChIKey	DOEJFMVJOIMDQV-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.6467
PSA	93.54
MR	118.75
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.58459
PM7_Total_Energy_ev	-4807.68861
PM7_Electronic_Energy_ev	-37103.76914
PM7_Dipole_Debye	6.48128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.243
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	443.16
PM7_COSMO_Volue_cubic_ang	486.65
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.243
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	2.7330977940190424
OPENEYE_Name	~{N}-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1Cn2cc(nn2)COc3ccc(cc3)Nc4c5cc[nH]c5ncn4)Cl
Canonical_SMILES	Clc1ccc(cc1)Cn1nnc(c1)COc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C22H18ClN7O/c23-16-3-1-15(2-4-16)11-30-12-18(28-29-30)13-31-19-7-5-17(6-8-19)27-22-20-9-10-24-21(20)25-14-26-22/h1-10,12,14H,11,13H2,(H2,24,25,26,27)/f/h24,27H
InChI_3D	1S/C22H18ClN7O/c23-16-3-1-15(2-4-16)11-30-12-18(28-29-30)13-31-19-7-5-17(6-8-19)27-22-20-9-10-24-21(20)25-14-26-22/h1-10,12,14H,11,13H2,(H2,24,25,26,27)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,10,21,11,22,12,14,17,15,18,16,13,19,20,31,27,23,24,29,25,26,28,30/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;;;s9;s1d2;s3d4;s5d6;s7d8;d11;d13;s13;s14;s18;d12s19;s12d20;s18;d25;s10s19;s11s21s26;s15s20;s16s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s27;s29;/rC:-2.6212,8.2482,0;-4.022,9.272,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-2.0281,9.0598,0;-3.4288,10.0836,0;;.592,-.8146,0;-4.4907,5.7909,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.6152,8.3585,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-2.4289,9.9816,0;-5.2989,5.2021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-4.2052,7.5511,0;-5.2989,4.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-6.1084,5.7918,0;-5.7999,6.7447,0;0,-1.6294,0;-4.7953,6.7438,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-1.8388,10.7889,0;-2.4198,7.7906,0;-4.5192,9.325,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-1.5311,9.0046,0;-3.6322,10.5403,0;.1545,.4755,0;1.092,-.8146,0;-4.0155,5.6356,0;-3.1265,-1.5674,0;-4.6089,7.8462,0;-3.8016,7.2561,0;-5.7989,4.2021,0;-4.7989,4.2021,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5193034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193034.sdf