CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197012 (2539863)

Formula C₂₂H₁₈ClN₇O

MW 431.88

InChIKey PZGXOEFJHGGLCP-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 139.96939

PM7_Total_Energy_ev -4807.66789

PM7_Electronic_Energy_ev -37181.72042

PM7_Dipole_Debye 8.2875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 443.23

PM7_COSMO_Volue_cubic_ang 486.68

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 2.711322403640257

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

SMILES c1cc(cc(c1)Cl)Cn2cc(nn2)COc3ccc(cc3)Nc4c5cc[nH]c5ncn4

Canonical_SMILES Clc1cccc(c1)Cn1nnc(c1)COc1ccc(cc1)Nc1ncnc2c1cc[nH]2

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

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

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,10,9,21,11,22,12,14,17,15,18,16,13,19,20,31,27,23,24,29,25,26,28,30/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d8;;;s8;s2d9;s3d4;s5d6;d7s9;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:-2.0271,9.0574,0;-2.6208,8.2526,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-2.4321,9.9774,0;;-4.0201,9.2785,0;.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;-3.4306,10.0927,0;-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;-3.8334,11.0079,0;-1.5302,9.0022,0;-2.4193,7.7949,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-2.1352,10.3798,0;.1545,.4755,0;-4.5173,9.3315,0;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 CHEMBL5197012

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197012.sdf

Formula	C₂₂H₁₈ClN₇O
MW	431.88
InChIKey	PZGXOEFJHGGLCP-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	139.96939
PM7_Total_Energy_ev	-4807.66789
PM7_Electronic_Energy_ev	-37181.72042
PM7_Dipole_Debye	8.2875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	443.23
PM7_COSMO_Volue_cubic_ang	486.68
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	2.711322403640257
OPENEYE_Name	~{N}-[4-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Cl)Cn2cc(nn2)COc3ccc(cc3)Nc4c5cc[nH]c5ncn4
Canonical_SMILES	Clc1cccc(c1)Cn1nnc(c1)COc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C22H18ClN7O/c23-16-3-1-2-15(10-16)11-30-12-18(28-29-30)13-31-19-6-4-17(5-7-19)27-22-20-8-9-24-21(20)25-14-26-22/h1-10,12,14H,11,13H2,(H2,24,25,26,27)/f/h24,27H
InChI_3D	1S/C22H18ClN7O/c23-16-3-1-2-15(10-16)11-30-12-18(28-29-30)13-31-19-6-4-17(5-7-19)27-22-20-8-9-24-21(20)25-14-26-22/h1-10,12,14H,11,13H2,(H2,24,25,26,27)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,10,9,21,11,22,12,14,17,15,18,16,13,19,20,31,27,23,24,29,25,26,28,30/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d8;;;s8;s2d9;s3d4;s5d6;d7s9;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:-2.0271,9.0574,0;-2.6208,8.2526,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-2.4321,9.9774,0;;-4.0201,9.2785,0;.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;-3.4306,10.0927,0;-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;-3.8334,11.0079,0;-1.5302,9.0022,0;-2.4193,7.7949,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-2.1352,10.3798,0;.1545,.4755,0;-4.5173,9.3315,0;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	CHEMBL5197012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197012.sdf