CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192808_p7 (2535246)

Formula C₂₄H₂₉ClN₅O₂

MW 454.98

InChIKey HMLILOJMZFYFNN-MYZPLZBCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

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 0

XLogP3 0

XLogP 3.32

logP 4.547

PSA 80.46

MR 132.144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.49995

PM7_Total_Energy_ev -5121.55751

PM7_Electronic_Energy_ev -48136.60085

PM7_Dipole_Debye 18.16593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.109

PM7_LUMO_Energy_ev -3.606

PM7_COSMO_Area_square_ang 444.72

PM7_COSMO_Volue_cubic_ang 553.17

PM7_Electron_Affinity_ev 3.606

PM7_Ionization_Energy_ev 11.109

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -7.3575

PM7_Electronigativity_ev 7.3575

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 7.214821571371451

OPENEYE_Name 1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide

SMILES c1cc2cc(n(c2nc1)CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CC[NH+](CC4)C(C)C

Canonical_SMILES O=C(Cn1c(cc2c1nccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C)Nc1ccc(cc1)Cl

InChI 1/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)/p+1/fC24H29ClN5O2/h27-29H/q+1

InChI_3D 1S/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)/p+1

AuxInfo 1/1/N:21,22,1,2,5,6,3,4,16,17,8,18,19,7,23,24,9,11,10,20,12,15,13,14,32,25,28,29,27,26,31,30/E:(1,2)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2s7;s3d4;s5d6;d7;d9;s12;;;;s16;s17;s16s17;;;s15;s21s22;d8s13;s12s13s23;s18s19s24;s10s15;s14s20;d14;d15;s11;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s27;/rC:;.868,.5079,0;2.2802,-5.6559,0;3.9303,-5.1199,0;2.5908,-6.6119,0;4.2409,-6.0759,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;2.9515,-4.9147,0;3.5727,-6.8268,0;3.2858,-.5036,0;1.736,-1.0071,0;4.2858,-.5035,0;3.3117,-3.2205,0;7.4742,.017,0;6.3601,1.3471,0;8.2448,.6624,0;7.1307,1.9925,0;6.5357,.3626,0;10.827,1.6456,0;9.8298,2.6484,0;3.0028,-2.2695,0;9.827,1.6484,0;.868,-1.5037,0;2.6938,-1.3184,0;8.077,1.6535,0;2.6426,-3.9637,0;4.7857,.3625,0;4.7859,-1.3695,0;4.2899,-3.4285,0;3.8817,-7.7778,0;-.4337,.2487,0;.868,1.0079,0;1.7913,-5.5512,0;4.2644,-4.7478,0;2.2551,-6.9825,0;4.7303,-6.1784,0;2.8483,.7865,0;-.4327,-1.2564,0;7.2229,-.4153,0;7.8566,-.3051,0;6.1101,1.7801,0;5.8905,1.1756,0;8.4935,.2287,0;8.7154,.8312,0;7.3794,2.4263,0;6.7474,2.3135,0;6.448,-.1296,0;10.8255,1.1456,0;10.8284,2.1456,0;11.327,1.6441,0;10.3298,2.647,0;9.3299,2.6499,0;9.8313,3.1484,0;3.4783,-2.115,0;2.5272,-2.424,0;9.8255,1.1484,0;2.1535,-3.8597,0;4.5357,.7955,0;8.1633,2.146,0;

Duplicates CHEMBL5192808_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p7.sdf

Formula	C₂₄H₂₉ClN₅O₂
MW	454.98
InChIKey	HMLILOJMZFYFNN-MYZPLZBCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
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	0
XLogP3	0
XLogP	3.32
logP	4.547
PSA	80.46
MR	132.144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.49995
PM7_Total_Energy_ev	-5121.55751
PM7_Electronic_Energy_ev	-48136.60085
PM7_Dipole_Debye	18.16593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.109
PM7_LUMO_Energy_ev	-3.606
PM7_COSMO_Area_square_ang	444.72
PM7_COSMO_Volue_cubic_ang	553.17
PM7_Electron_Affinity_ev	3.606
PM7_Ionization_Energy_ev	11.109
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-7.3575
PM7_Electronigativity_ev	7.3575
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	7.214821571371451
OPENEYE_Name	1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1cc2cc(n(c2nc1)CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CC[NH+](CC4)C(C)C
Canonical_SMILES	O=C(Cn1c(cc2c1nccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C)Nc1ccc(cc1)Cl
InChI	1/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)/p+1/fC24H29ClN5O2/h27-29H/q+1
InChI_3D	1S/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)/p+1
AuxInfo	1/1/N:21,22,1,2,5,6,3,4,16,17,8,18,19,7,23,24,9,11,10,20,12,15,13,14,32,25,28,29,27,26,31,30/E:(1,2)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2s7;s3d4;s5d6;d7;d9;s12;;;;s16;s17;s16s17;;;s15;s21s22;d8s13;s12s13s23;s18s19s24;s10s15;s14s20;d14;d15;s11;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s27;/rC:;.868,.5079,0;2.2802,-5.6559,0;3.9303,-5.1199,0;2.5908,-6.6119,0;4.2409,-6.0759,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;2.9515,-4.9147,0;3.5727,-6.8268,0;3.2858,-.5036,0;1.736,-1.0071,0;4.2858,-.5035,0;3.3117,-3.2205,0;7.4742,.017,0;6.3601,1.3471,0;8.2448,.6624,0;7.1307,1.9925,0;6.5357,.3626,0;10.827,1.6456,0;9.8298,2.6484,0;3.0028,-2.2695,0;9.827,1.6484,0;.868,-1.5037,0;2.6938,-1.3184,0;8.077,1.6535,0;2.6426,-3.9637,0;4.7857,.3625,0;4.7859,-1.3695,0;4.2899,-3.4285,0;3.8817,-7.7778,0;-.4337,.2487,0;.868,1.0079,0;1.7913,-5.5512,0;4.2644,-4.7478,0;2.2551,-6.9825,0;4.7303,-6.1784,0;2.8483,.7865,0;-.4327,-1.2564,0;7.2229,-.4153,0;7.8566,-.3051,0;6.1101,1.7801,0;5.8905,1.1756,0;8.4935,.2287,0;8.7154,.8312,0;7.3794,2.4263,0;6.7474,2.3135,0;6.448,-.1296,0;10.8255,1.1456,0;10.8284,2.1456,0;11.327,1.6441,0;10.3298,2.647,0;9.3299,2.6499,0;9.8313,3.1484,0;3.4783,-2.115,0;2.5272,-2.424,0;9.8255,1.1484,0;2.1535,-3.8597,0;4.5357,.7955,0;8.1633,2.146,0;
Duplicates	CHEMBL5192808_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p7.sdf