CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196735 (2539558)

Formula C₂₉H₃₁N₇O₅

MW 557.61

InChIKey WZBGUPPRTZADHC-MOEQYXSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.81

logP 3.973

PSA 154.65

MR 156.403

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.87341

PM7_Total_Energy_ev -6758.72998

PM7_Electronic_Energy_ev -63196.23587

PM7_Dipole_Debye 6.5357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 565.87

PM7_COSMO_Volue_cubic_ang 646.23

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.2615882352941177

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

SMILES c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(cc4)C(=O)N5CCCC5

Canonical_SMILES CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(cc1)C(=O)N1CCCC1)NC(=O)C1CC1

InChI 1/C29H31N7O5/c1-30-28(39)24-22(16-23(34-35-24)33-26(37)17-8-9-17)32-21-7-5-6-20(25(21)41-2)27(38)31-19-12-10-18(11-13-19)29(40)36-14-3-4-15-36/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,30,39)(H,31,38)(H2,32,33,34,37)/f/h30-33H

InChI_3D 1S/C29H31N7O5/c1-30-28(39)24-22(16-23(34-35-24)33-26(37)17-8-9-17)32-21-7-5-6-20(25(21)41-2)27(38)31-19-12-10-18(11-13-19)29(40)36-14-3-4-15-36/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,30,39)(H,31,38)(H2,32,33,34,37)

AuxInfo 1/1/N:28,29,21,22,1,2,5,23,24,3,4,6,7,25,26,8,27,9,11,10,12,13,16,15,14,20,18,19,17,36,34,33,35,31,30,32,40,38,39,37,41/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;;s23;s21;s22;s20s23s24;;;d15;d16s30;s17s25s26;s12s13;s11s18;s16s20;s19s28;d17;d18;d19;d20;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s33;s34;s35;s36;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8928,-7.5104,0;-2.6277,-7.5002,0;-.8677,-1.4924,0;-.8868,-6.5052,0;-2.6218,-6.495,0;;-1.7632,-8.0028,0;-.8706,-3.4976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-1.7735,-9.7528,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.7333,-11.4479,0;-4.2302,-10.5784,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.7548,-11.2417,0;-3.5586,-9.8354,0;-2.5995,1.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;-2.6425,-10.2476,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;3.4668,-.0024,0;-.9105,-10.2579,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.4616,-7.7636,0;-3.0619,-7.7483,0;-.8669,-.9924,0;-.4516,-6.2591,0;-3.0541,-6.2437,0;-.4327,-.2506,0;-4.1907,-11.6497,0;-3.58,-11.9238,0;-4.5638,-10.2059,0;-4.6358,-10.8708,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-2.7044,-11.7392,0;-2.2548,-11.2446,0;-3.3071,-9.4032,0;-3.9623,-9.5404,0;-2.4302,1.9681,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;3.8995,-.253,0;

Duplicates CHEMBL5196735;CHEMBL5207953;CHEMBL5222199

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196735.sdf

Formula	C₂₉H₃₁N₇O₅
MW	557.61
InChIKey	WZBGUPPRTZADHC-MOEQYXSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.81
logP	3.973
PSA	154.65
MR	156.403
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.87341
PM7_Total_Energy_ev	-6758.72998
PM7_Electronic_Energy_ev	-63196.23587
PM7_Dipole_Debye	6.5357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	565.87
PM7_COSMO_Volue_cubic_ang	646.23
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.2615882352941177
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]anilino]-~{N}-methyl-pyridazine-3-carboxamide
SMILES	c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(cc4)C(=O)N5CCCC5
Canonical_SMILES	CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(cc1)C(=O)N1CCCC1)NC(=O)C1CC1
InChI	1/C29H31N7O5/c1-30-28(39)24-22(16-23(34-35-24)33-26(37)17-8-9-17)32-21-7-5-6-20(25(21)41-2)27(38)31-19-12-10-18(11-13-19)29(40)36-14-3-4-15-36/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,30,39)(H,31,38)(H2,32,33,34,37)/f/h30-33H
InChI_3D	1S/C29H31N7O5/c1-30-28(39)24-22(16-23(34-35-24)33-26(37)17-8-9-17)32-21-7-5-6-20(25(21)41-2)27(38)31-19-12-10-18(11-13-19)29(40)36-14-3-4-15-36/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,30,39)(H,31,38)(H2,32,33,34,37)
AuxInfo	1/1/N:28,29,21,22,1,2,5,23,24,3,4,6,7,25,26,8,27,9,11,10,12,13,16,15,14,20,18,19,17,36,34,33,35,31,30,32,40,38,39,37,41/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;;s23;s21;s22;s20s23s24;;;d15;d16s30;s17s25s26;s12s13;s11s18;s16s20;s19s28;d17;d18;d19;d20;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s33;s34;s35;s36;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8928,-7.5104,0;-2.6277,-7.5002,0;-.8677,-1.4924,0;-.8868,-6.5052,0;-2.6218,-6.495,0;;-1.7632,-8.0028,0;-.8706,-3.4976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-1.7735,-9.7528,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.7333,-11.4479,0;-4.2302,-10.5784,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.7548,-11.2417,0;-3.5586,-9.8354,0;-2.5995,1.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;-2.6425,-10.2476,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;3.4668,-.0024,0;-.9105,-10.2579,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.4616,-7.7636,0;-3.0619,-7.7483,0;-.8669,-.9924,0;-.4516,-6.2591,0;-3.0541,-6.2437,0;-.4327,-.2506,0;-4.1907,-11.6497,0;-3.58,-11.9238,0;-4.5638,-10.2059,0;-4.6358,-10.8708,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-2.7044,-11.7392,0;-2.2548,-11.2446,0;-3.3071,-9.4032,0;-3.9623,-9.5404,0;-2.4302,1.9681,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;3.8995,-.253,0;
Duplicates	CHEMBL5196735;CHEMBL5207953;CHEMBL5222199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196735.sdf