CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198448 (2541375)

Formula C₂₈H₃₀N₈O₅

MW 558.6

InChIKey NGWVZLZTMOBRGM-JEULJPSNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.56

logP 3.368

PSA 167.54

MR 154.198

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.19823

PM7_Total_Energy_ev -6808.34602

PM7_Electronic_Energy_ev -63347.45214

PM7_Dipole_Debye 7.2962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 562.3

PM7_COSMO_Volue_cubic_ang 637.31

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.3298000590473693

OPENEYE_Name 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[6-(pyrrolidine-1-carbonyl)-3-pyridyl]carbamoyl]anilino]-~{N}-methyl-pyridazine-3-carboxamide

SMILES c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(nc4)C(=O)N5CCCC5

Canonical_SMILES CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(nc1)C(=O)N1CCCC1)NC(=O)C1CC1

InChI 1/C28H30N8O5/c1-29-27(39)23-21(14-22(34-35-23)33-25(37)16-8-9-16)32-19-7-5-6-18(24(19)41-2)26(38)31-17-10-11-20(30-15-17)28(40)36-12-3-4-13-36/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,29,39)(H,31,38)(H2,32,33,34,37)/f/h29,31-33H

InChI_3D 1S/C28H30N8O5/c1-29-27(39)23-21(14-22(34-35-23)33-25(37)16-8-9-16)32-19-7-5-6-18(24(19)41-2)26(38)31-17-10-11-20(30-15-17)28(40)36-12-3-4-13-36/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,29,39)(H,31,38)(H2,32,33,34,37)

AuxInfo 1/1/N:27,28,20,21,1,2,3,22,23,4,5,24,25,6,7,26,9,8,10,13,11,15,14,12,19,16,18,17,36,29,34,33,35,31,30,32,40,37,39,38,41/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;s4d7;d3;d6;d8s10;s5;s11;s6;s8;s13;s14;;;s20;;s22;s20;s21;s19s22s23;;;s7d13;d14;d15s30;s17s24s25;s10s11;s9s16;s15s19;s18s27;d16;d17;d18;d19;s12s28;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;/rC:4.3318,-1.5023,0;3.4664,-1.0011,0;4.3362,-2.5024,0;;-.8675,.4975,0;5.2015,-3.9962,0;.8675,1.5027,0;2.5966,-1.505,0;.8675,.4975,0;3.4664,-3.0063,0;4.3391,-4.5024,0;2.5922,-2.5101,0;-.8675,1.5027,0;4.3408,-5.5024,0;6.0742,-4.4948,0;1.7313,-1.0038,0;-1.735,2.0001,0;3.4763,-6.005,0;6.9291,-2.9885,0;-2.2457,4.5405,0;-1.2442,4.545,0;7.4426,-1.543,0;8.4287,-1.7091,0;-2.5479,3.5873,0;-.9281,3.5946,0;7.7915,-2.4822,0;2.6149,-7.5077,0;1.0795,-4.3874,0;0,2.0104,0;5.2134,-6.0011,0;6.0844,-5.4997,0;-1.7379,3.0001,0;3.4709,-4.0063,0;1.7328,-.0038,0;6.9365,-3.9885,0;3.4794,-7.005,0;.8646,-1.5025,0;-2.5995,1.4976,0;2.6087,-5.5077,0;6.0595,-2.4949,0;1.078,-3.3874,0;4.7644,-1.2517,0;3.4664,-.5011,0;4.7699,-2.7511,0;0,-.5,0;-1.3001,.2469,0;5.1986,-3.4962,0;1.3012,1.7514,0;-2.1961,5.038,0;-2.7354,4.6414,0;-.7557,4.6519,0;-1.2991,5.0419,0;7.4389,-1.043,0;6.9508,-1.6333,0;8.8638,-1.9554,0;8.5959,-1.2378,0;-3.0057,3.7884,0;-2.7966,3.1535,0;-.6757,3.163,0;-.4726,3.8008,0;8.1159,-2.8626,0;2.3635,-7.0754,0;2.8662,-7.9399,0;2.1826,-7.759,0;1.5795,-4.3867,0;.5795,-4.3882,0;1.0802,-4.8874,0;3.039,-4.2582,0;2.1662,.2456,0;7.3713,-4.2353,0;3.9131,-7.2537,0;

Duplicates CHEMBL5198448;CHEMBL5222208

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198448.sdf

Formula	C₂₈H₃₀N₈O₅
MW	558.6
InChIKey	NGWVZLZTMOBRGM-JEULJPSNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.56
logP	3.368
PSA	167.54
MR	154.198
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.19823
PM7_Total_Energy_ev	-6808.34602
PM7_Electronic_Energy_ev	-63347.45214
PM7_Dipole_Debye	7.2962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	562.3
PM7_COSMO_Volue_cubic_ang	637.31
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.3298000590473693
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[6-(pyrrolidine-1-carbonyl)-3-pyridyl]carbamoyl]anilino]-~{N}-methyl-pyridazine-3-carboxamide
SMILES	c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(nc4)C(=O)N5CCCC5
Canonical_SMILES	CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(nc1)C(=O)N1CCCC1)NC(=O)C1CC1
InChI	1/C28H30N8O5/c1-29-27(39)23-21(14-22(34-35-23)33-25(37)16-8-9-16)32-19-7-5-6-18(24(19)41-2)26(38)31-17-10-11-20(30-15-17)28(40)36-12-3-4-13-36/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,29,39)(H,31,38)(H2,32,33,34,37)/f/h29,31-33H
InChI_3D	1S/C28H30N8O5/c1-29-27(39)23-21(14-22(34-35-23)33-25(37)16-8-9-16)32-19-7-5-6-18(24(19)41-2)26(38)31-17-10-11-20(30-15-17)28(40)36-12-3-4-13-36/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,29,39)(H,31,38)(H2,32,33,34,37)
AuxInfo	1/1/N:27,28,20,21,1,2,3,22,23,4,5,24,25,6,7,26,9,8,10,13,11,15,14,12,19,16,18,17,36,29,34,33,35,31,30,32,40,37,39,38,41/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;s4d7;d3;d6;d8s10;s5;s11;s6;s8;s13;s14;;;s20;;s22;s20;s21;s19s22s23;;;s7d13;d14;d15s30;s17s24s25;s10s11;s9s16;s15s19;s18s27;d16;d17;d18;d19;s12s28;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;/rC:4.3318,-1.5023,0;3.4664,-1.0011,0;4.3362,-2.5024,0;;-.8675,.4975,0;5.2015,-3.9962,0;.8675,1.5027,0;2.5966,-1.505,0;.8675,.4975,0;3.4664,-3.0063,0;4.3391,-4.5024,0;2.5922,-2.5101,0;-.8675,1.5027,0;4.3408,-5.5024,0;6.0742,-4.4948,0;1.7313,-1.0038,0;-1.735,2.0001,0;3.4763,-6.005,0;6.9291,-2.9885,0;-2.2457,4.5405,0;-1.2442,4.545,0;7.4426,-1.543,0;8.4287,-1.7091,0;-2.5479,3.5873,0;-.9281,3.5946,0;7.7915,-2.4822,0;2.6149,-7.5077,0;1.0795,-4.3874,0;0,2.0104,0;5.2134,-6.0011,0;6.0844,-5.4997,0;-1.7379,3.0001,0;3.4709,-4.0063,0;1.7328,-.0038,0;6.9365,-3.9885,0;3.4794,-7.005,0;.8646,-1.5025,0;-2.5995,1.4976,0;2.6087,-5.5077,0;6.0595,-2.4949,0;1.078,-3.3874,0;4.7644,-1.2517,0;3.4664,-.5011,0;4.7699,-2.7511,0;0,-.5,0;-1.3001,.2469,0;5.1986,-3.4962,0;1.3012,1.7514,0;-2.1961,5.038,0;-2.7354,4.6414,0;-.7557,4.6519,0;-1.2991,5.0419,0;7.4389,-1.043,0;6.9508,-1.6333,0;8.8638,-1.9554,0;8.5959,-1.2378,0;-3.0057,3.7884,0;-2.7966,3.1535,0;-.6757,3.163,0;-.4726,3.8008,0;8.1159,-2.8626,0;2.3635,-7.0754,0;2.8662,-7.9399,0;2.1826,-7.759,0;1.5795,-4.3867,0;.5795,-4.3882,0;1.0802,-4.8874,0;3.039,-4.2582,0;2.1662,.2456,0;7.3713,-4.2353,0;3.9131,-7.2537,0;
Duplicates	CHEMBL5198448;CHEMBL5222208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198448.sdf