CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188920_p0 (2530928)

Formula C₂₃H₂₂Cl₂FN₅O₂

MW 490.37

InChIKey AVDDDCNESUOOSW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.0351

PSA 81.33

MR 133.163

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.79751

PM7_Total_Energy_ev -5641.88127

PM7_Electronic_Energy_ev -45673.4326

PM7_Dipole_Debye 4.36956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 475.48

PM7_COSMO_Volue_cubic_ang 547.99

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.3062738063483597

OPENEYE_Name 4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridyl]-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)CN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl

InChI 1/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)

AuxInfo 1/1/N:22,1,4,2,3,18,19,20,21,5,7,6,23,8,10,15,12,13,14,9,11,16,17,32,33,31,24,25,28,26,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;;s15;s6d15;s7s14;s18s19s22;s20s21s23;s10s17;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s28;/rC:;7.8314,-2.2166,0;8.2387,-3.1355,0;-.8675,.4975,0;3.5649,-1.0012,0;.8675,1.5027,0;5.0486,-.346,0;4.5441,-1.2112,0;6.2452,-2.9197,0;.8675,.4975,0;6.6526,-3.8386,0;6.8367,-2.1133,0;7.6514,-3.9512,0;3.4648,-.0063,0;-.8675,1.5027,0;5.251,-2.8121,0;2.5995,.495,0;-.3833,4.1214,0;-1.8882,4.9844,0;-.8833,3.2495,0;-2.3882,4.1125,0;-.3908,5.8521,0;-2.3856,2.3732,0;0,2.0104,0;4.3781,.4021,0;-.8882,4.9846,0;-1.8882,3.2407,0;1.7328,-.0038,0;4.6607,-3.6193,0;2.601,1.495,0;6.0611,-4.645,0;6.4314,-1.1991,0;8.0567,-4.8654,0;0,-.5,0;8.1253,-1.8121,0;8.736,-3.1871,0;-1.3001,.2469,0;3.1923,-1.3346,0;1.3012,1.7514,0;5.5461,-.2954,0;-.0018,4.4446,0;.001,3.8015,0;-2.3584,5.1544,0;-1.8019,5.4769,0;-.4126,3.0808,0;-.9667,2.7565,0;-2.7715,3.7914,0;-2.7715,4.4335,0;-.8245,6.1008,0;.043,5.6033,0;-.1421,6.2858,0;-2.8194,2.6219,0;-2.6343,1.9395,0;4.4822,.8911,0;1.7321,-.5038,0;

Duplicates CHEMBL5188920_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p0.sdf

Formula	C₂₃H₂₂Cl₂FN₅O₂
MW	490.37
InChIKey	AVDDDCNESUOOSW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.0351
PSA	81.33
MR	133.163
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.79751
PM7_Total_Energy_ev	-5641.88127
PM7_Electronic_Energy_ev	-45673.4326
PM7_Dipole_Debye	4.36956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	475.48
PM7_COSMO_Volue_cubic_ang	547.99
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.3062738063483597
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)CN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl
InChI	1/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)
AuxInfo	1/1/N:22,1,4,2,3,18,19,20,21,5,7,6,23,8,10,15,12,13,14,9,11,16,17,32,33,31,24,25,28,26,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;;s15;s6d15;s7s14;s18s19s22;s20s21s23;s10s17;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s28;/rC:;7.8314,-2.2166,0;8.2387,-3.1355,0;-.8675,.4975,0;3.5649,-1.0012,0;.8675,1.5027,0;5.0486,-.346,0;4.5441,-1.2112,0;6.2452,-2.9197,0;.8675,.4975,0;6.6526,-3.8386,0;6.8367,-2.1133,0;7.6514,-3.9512,0;3.4648,-.0063,0;-.8675,1.5027,0;5.251,-2.8121,0;2.5995,.495,0;-.3833,4.1214,0;-1.8882,4.9844,0;-.8833,3.2495,0;-2.3882,4.1125,0;-.3908,5.8521,0;-2.3856,2.3732,0;0,2.0104,0;4.3781,.4021,0;-.8882,4.9846,0;-1.8882,3.2407,0;1.7328,-.0038,0;4.6607,-3.6193,0;2.601,1.495,0;6.0611,-4.645,0;6.4314,-1.1991,0;8.0567,-4.8654,0;0,-.5,0;8.1253,-1.8121,0;8.736,-3.1871,0;-1.3001,.2469,0;3.1923,-1.3346,0;1.3012,1.7514,0;5.5461,-.2954,0;-.0018,4.4446,0;.001,3.8015,0;-2.3584,5.1544,0;-1.8019,5.4769,0;-.4126,3.0808,0;-.9667,2.7565,0;-2.7715,3.7914,0;-2.7715,4.4335,0;-.8245,6.1008,0;.043,5.6033,0;-.1421,6.2858,0;-2.8194,2.6219,0;-2.6343,1.9395,0;4.4822,.8911,0;1.7321,-.5038,0;
Duplicates	CHEMBL5188920_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p0.sdf