CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190418 (2532640)

Formula C₂₉H₃₀FN₇O₅

MW 575.6

InChIKey DUJZUWWBMPOEDQ-UFPRBIJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

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 1.94

logP 4.1121

PSA 154.65

MR 156.361

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.88056

PM7_Total_Energy_ev -7210.85126

PM7_Electronic_Energy_ev -66592.38848

PM7_Dipole_Debye 7.98072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 570.08

PM7_COSMO_Volue_cubic_ang 655.32

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.318193476552266

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

SMILES c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(c(c4)F)C(=O)N5CCCC5

Canonical_SMILES CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(c(c1)F)C(=O)N1CCCC1)NC(=O)C1CC1

InChI 1/C29H30FN7O5/c1-31-28(40)24-22(15-23(35-36-24)34-26(38)16-8-9-16)33-21-7-5-6-19(25(21)42-2)27(39)32-17-10-11-18(20(30)14-17)29(41)37-12-3-4-13-37/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,31,40)(H,32,39)(H2,33,34,35,38)/f/h31-34H

InChI_3D 1S/C29H30FN7O5/c1-31-28(40)24-22(15-23(35-36-24)34-26(38)16-8-9-16)33-21-7-5-6-19(25(21)42-2)27(39)32-17-10-11-18(20(30)14-17)29(41)37-12-3-4-13-37/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,31,40)(H,32,39)(H2,33,34,35,38)

AuxInfo 1/1/N:28,29,21,22,1,2,4,23,24,5,3,25,26,6,7,27,10,9,8,14,11,12,16,15,13,20,18,19,17,42,36,34,33,35,31,30,32,40,38,39,37,41/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;s5d6;d4;d7;d8s11;s6d9;s12;s7;s9;s8;s15;;;s21;;s23;s21;s22;s20s23s24;;;d15;d16s30;s17s25s26;s11s12;s10s18;s16s20;s19s28;d17;d18;d19;d20;s13s29;s14;s1;s2;s3;s4;s5;s6;s7;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;-2.6298,-7.4886,0;-.8677,-1.4924,0;-2.6196,-6.4886,0;-.8845,-6.5014,0;;-.8706,-3.4976,0;-1.763,-7.9976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;-.886,-7.5066,0;1.7348,0,0;0,1.0051,0;-1.7811,-9.7475,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.7483,-11.4339,0;-4.2414,-10.5623,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.7689,-11.2321,0;-3.5665,-9.8222,0;-2.5995,1.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;-2.6522,-10.2385,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;3.4668,-.0024,0;-.9202,-10.2564,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-.0236,-8.0129,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-3.065,-7.7347,0;-.8669,-.9924,0;-3.0508,-6.2354,0;-.4504,-6.2533,0;-.4327,-.2506,0;-4.2066,-11.6337,0;-3.5971,-11.9106,0;-4.5733,-10.1883,0;-4.6482,-10.8529,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-2.7207,-11.7297,0;-2.2689,-11.2372,0;-3.3131,-9.3912,0;-3.9689,-9.5255,0;-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 CHEMBL5190418;CHEMBL5221943

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190418.sdf

Formula	C₂₉H₃₀FN₇O₅
MW	575.6
InChIKey	DUJZUWWBMPOEDQ-UFPRBIJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
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	1.94
logP	4.1121
PSA	154.65
MR	156.361
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.88056
PM7_Total_Energy_ev	-7210.85126
PM7_Electronic_Energy_ev	-66592.38848
PM7_Dipole_Debye	7.98072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	570.08
PM7_COSMO_Volue_cubic_ang	655.32
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.318193476552266
OPENEYE_Name	6-(cyclopropanecarbonylamino)-4-[3-[[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-2-methoxy-anilino]-~{N}-methyl-pyridazine-3-carboxamide
SMILES	c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(c(c4)F)C(=O)N5CCCC5
Canonical_SMILES	CNC(=O)c1nnc(cc1Nc1cccc(c1OC)C(=O)Nc1ccc(c(c1)F)C(=O)N1CCCC1)NC(=O)C1CC1
InChI	1/C29H30FN7O5/c1-31-28(40)24-22(15-23(35-36-24)34-26(38)16-8-9-16)33-21-7-5-6-19(25(21)42-2)27(39)32-17-10-11-18(20(30)14-17)29(41)37-12-3-4-13-37/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,31,40)(H,32,39)(H2,33,34,35,38)/f/h31-34H
InChI_3D	1S/C29H30FN7O5/c1-31-28(40)24-22(15-23(35-36-24)34-26(38)16-8-9-16)33-21-7-5-6-19(25(21)42-2)27(39)32-17-10-11-18(20(30)14-17)29(41)37-12-3-4-13-37/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,31,40)(H,32,39)(H2,33,34,35,38)
AuxInfo	1/1/N:28,29,21,22,1,2,4,23,24,5,3,25,26,6,7,27,10,9,8,14,11,12,16,15,13,20,18,19,17,42,36,34,33,35,31,30,32,40,38,39,37,41/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;s5d6;d4;d7;d8s11;s6d9;s12;s7;s9;s8;s15;;;s21;;s23;s21;s22;s20s23s24;;;d15;d16s30;s17s25s26;s11s12;s10s18;s16s20;s19s28;d17;d18;d19;d20;s13s29;s14;s1;s2;s3;s4;s5;s6;s7;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;-2.6298,-7.4886,0;-.8677,-1.4924,0;-2.6196,-6.4886,0;-.8845,-6.5014,0;;-.8706,-3.4976,0;-1.763,-7.9976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;-.886,-7.5066,0;1.7348,0,0;0,1.0051,0;-1.7811,-9.7475,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.7483,-11.4339,0;-4.2414,-10.5623,0;-3.2418,.7287,0;-3.5869,1.6673,0;-2.7689,-11.2321,0;-3.5665,-9.8222,0;-2.5995,1.4976,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;-2.6522,-10.2385,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;3.4668,-.0024,0;-.9202,-10.2564,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-.0236,-8.0129,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-3.065,-7.7347,0;-.8669,-.9924,0;-3.0508,-6.2354,0;-.4504,-6.2533,0;-.4327,-.2506,0;-4.2066,-11.6337,0;-3.5971,-11.9106,0;-4.5733,-10.1883,0;-4.6482,-10.8529,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-2.7207,-11.7297,0;-2.2689,-11.2372,0;-3.3131,-9.3912,0;-3.9689,-9.5255,0;-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	CHEMBL5190418;CHEMBL5221943
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190418.sdf