CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193573_p7 (2536081)

Formula C₂₄H₂₅Cl₂FN₅O₂

MW 505.4

InChIKey LWNUSKPVZMKRBD-XRMRMAGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 5.0944

PSA 82.53

MR 136.556

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.83937

PM7_Total_Energy_ev -5799.25008

PM7_Electronic_Energy_ev -48769.76779

PM7_Dipole_Debye 41.91411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.586

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 489.07

PM7_COSMO_Volue_cubic_ang 568.06

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 10.586

PM7_Energy_Gap_ev 6.746

PM7_Global_Hardness_ev 3.373

PM7_Global_Softness_ev 0.2964719833975689

PM7_Chemical_Potential_ev -7.213

PM7_Electronigativity_ev 7.213

PM7_Back_Donation_Energy_ev -0.84325

PM7_Electrophilicity_ev 7.712328639193596

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

SMILES c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)N(C4CC[NH+](CC4)C)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)N(c1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl)C

InChI 1/C24H24Cl2FN5O2/c1-31-9-7-16(8-10-31)32(2)20-6-3-15(13-29-20)30-24(34)19-11-14(12-28-19)23(33)21-17(25)4-5-18(26)22(21)27/h3-6,11-13,16,28H,7-10H2,1-2H3,(H,30,34)/p+1/fC24H25Cl2FN5O2/h30-31H/q+1

InChI_3D 1S/C24H24Cl2FN5O2/c1-31-9-7-16(8-10-31)32(2)20-6-3-15(13-29-20)30-24(34)19-11-14(12-28-19)23(33)21-17(25)4-5-18(26)22(21)27/h3-6,11-13,16,28H,7-10H2,1-2H3,(H,30,34)/p+1

AuxInfo 1/1/N:23,24,1,2,3,4,18,19,20,21,5,7,6,8,10,22,12,13,14,15,9,11,16,17,33,34,32,26,25,28,27,29,30,31/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;s18s19;;;s6d15;s7s14;s20s21s23;s10s17;s15s22s24;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s26;s28;s27;/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;-2.0886,4.6875,0;-.7551,3.5775,0;-1.4455,5.4601,0;-.112,4.35,0;-1.7402,3.7501,0;-.4642,7.0452,0;-2.5995,1.4976,0;0,2.0104,0;4.3781,.4021,0;-.4539,5.2952,0;1.7328,-.0038,0;-1.735,2.0001,0;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;-2.5201,4.435,0;-2.4119,5.0689,0;-.3214,3.3288,0;-.9252,3.1073,0;-1.88,5.7075,0;-1.2782,5.9312,0;.321,4.6,0;.2101,3.9676,0;-2.2321,3.6609,0;-.9642,7.0423,0;.0357,7.0482,0;-.4672,7.5452,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.0318,1.2463,0;4.4822,.8911,0;1.7321,-.5038,0;.0383,5.383,0;

Duplicates CHEMBL5193573_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193573_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193573_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193573_p7.sdf

Formula	C₂₄H₂₅Cl₂FN₅O₂
MW	505.4
InChIKey	LWNUSKPVZMKRBD-XRMRMAGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	5.0944
PSA	82.53
MR	136.556
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.83937
PM7_Total_Energy_ev	-5799.25008
PM7_Electronic_Energy_ev	-48769.76779
PM7_Dipole_Debye	41.91411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.586
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	489.07
PM7_COSMO_Volue_cubic_ang	568.06
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	10.586
PM7_Energy_Gap_ev	6.746
PM7_Global_Hardness_ev	3.373
PM7_Global_Softness_ev	0.2964719833975689
PM7_Chemical_Potential_ev	-7.213
PM7_Electronigativity_ev	7.213
PM7_Back_Donation_Energy_ev	-0.84325
PM7_Electrophilicity_ev	7.712328639193596
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[6-[methyl-(1-methylpiperidin-1-ium-4-yl)amino]-3-pyridyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)N(C4CC[NH+](CC4)C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)N(c1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl)C
InChI	1/C24H24Cl2FN5O2/c1-31-9-7-16(8-10-31)32(2)20-6-3-15(13-29-20)30-24(34)19-11-14(12-28-19)23(33)21-17(25)4-5-18(26)22(21)27/h3-6,11-13,16,28H,7-10H2,1-2H3,(H,30,34)/p+1/fC24H25Cl2FN5O2/h30-31H/q+1
InChI_3D	1S/C24H24Cl2FN5O2/c1-31-9-7-16(8-10-31)32(2)20-6-3-15(13-29-20)30-24(34)19-11-14(12-28-19)23(33)21-17(25)4-5-18(26)22(21)27/h3-6,11-13,16,28H,7-10H2,1-2H3,(H,30,34)/p+1
AuxInfo	1/1/N:23,24,1,2,3,4,18,19,20,21,5,7,6,8,10,22,12,13,14,15,9,11,16,17,33,34,32,26,25,28,27,29,30,31/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;s18s19;;;s6d15;s7s14;s20s21s23;s10s17;s15s22s24;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s26;s28;s27;/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;-2.0886,4.6875,0;-.7551,3.5775,0;-1.4455,5.4601,0;-.112,4.35,0;-1.7402,3.7501,0;-.4642,7.0452,0;-2.5995,1.4976,0;0,2.0104,0;4.3781,.4021,0;-.4539,5.2952,0;1.7328,-.0038,0;-1.735,2.0001,0;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;-2.5201,4.435,0;-2.4119,5.0689,0;-.3214,3.3288,0;-.9252,3.1073,0;-1.88,5.7075,0;-1.2782,5.9312,0;.321,4.6,0;.2101,3.9676,0;-2.2321,3.6609,0;-.9642,7.0423,0;.0357,7.0482,0;-.4672,7.5452,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.0318,1.2463,0;4.4822,.8911,0;1.7321,-.5038,0;.0383,5.383,0;
Duplicates	CHEMBL5193573_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193573_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193573_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193573_p7.sdf