CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192056_p7 (2534416)

Formula C₂₉H₃₃F₂N₄O₂

MW 507.61

InChIKey IZUJFVKSCZVASE-UGCAVEGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.3055

PSA 58.9

MR 148.405

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.01899

PM7_Total_Energy_ev -6267.77853

PM7_Electronic_Energy_ev -56232.2961

PM7_Dipole_Debye 23.23104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.065

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 511.59

PM7_COSMO_Volue_cubic_ang 610.69

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 11.065

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 6.86488188538532

OPENEYE_Name 5-[4-(difluoromethoxy)phenyl]-~{N}-[(2~{R})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(ccc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)OC(F)F

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1)OC(F)F)C

InChI 1/C29H32F2N4O2/c1-19-3-12-27(35-15-13-34(2)14-16-35)25-17-22(7-10-24(19)25)33-28(36)26-11-6-21(18-32-26)20-4-8-23(9-5-20)37-29(30)31/h3-6,8-9,11-12,18,22,29H,7,10,13-17H2,1-2H3,(H,33,36)/p+1/fC29H33F2N4O2/h33-34H/q+1

InChI_3D 1S/C29H32F2N4O2/c1-19-3-12-27(35-15-13-34(2)14-16-35)25-17-22(7-10-24(19)25)33-28(36)26-11-6-21(18-32-26)20-4-8-23(9-5-20)37-29(30)31/h3-6,8-9,11-12,18,22,29H,7,10,13-17H2,1-2H3,(H,33,36)/p+1/t22-/m1/s1

AuxInfo 1/1/N:27,28,4,1,2,3,21,6,7,19,8,5,24,25,22,23,20,9,14,10,11,26,16,12,13,17,15,18,29,36,37,30,33,32,31,34,35/E:(4,5)(8,9)(13,14)(15,16)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;s1d2;s3d9s10;;s12;s4d12;s5d13;s6d7;s8;s17;s12;s13;s19;;;s22;s23;s20s21;s14;;;s9d17;s15s22s23;s24s25s28;s18s26;d18;s16s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s33;s32;/rC:2.5981,.4975,0;1.7284,-1.0038,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;-6.4001,6.565,0;5.2044,-1.014,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;5.7032,-1.8807,0;6.0712,-.5152,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;4.9551,-.5806,0;-2.1717,3.2489,0;-5.2032,5.3069,0;

Duplicates CHEMBL5192056_p7;CHEMBL5208204_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p7.sdf

Formula	C₂₉H₃₃F₂N₄O₂
MW	507.61
InChIKey	IZUJFVKSCZVASE-UGCAVEGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.3055
PSA	58.9
MR	148.405
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.01899
PM7_Total_Energy_ev	-6267.77853
PM7_Electronic_Energy_ev	-56232.2961
PM7_Dipole_Debye	23.23104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.065
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	511.59
PM7_COSMO_Volue_cubic_ang	610.69
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	11.065
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	6.86488188538532
OPENEYE_Name	5-[4-(difluoromethoxy)phenyl]-~{N}-[(2~{R})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)OC(F)F
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1)OC(F)F)C
InChI	1/C29H32F2N4O2/c1-19-3-12-27(35-15-13-34(2)14-16-35)25-17-22(7-10-24(19)25)33-28(36)26-11-6-21(18-32-26)20-4-8-23(9-5-20)37-29(30)31/h3-6,8-9,11-12,18,22,29H,7,10,13-17H2,1-2H3,(H,33,36)/p+1/fC29H33F2N4O2/h33-34H/q+1
InChI_3D	1S/C29H32F2N4O2/c1-19-3-12-27(35-15-13-34(2)14-16-35)25-17-22(7-10-24(19)25)33-28(36)26-11-6-21(18-32-26)20-4-8-23(9-5-20)37-29(30)31/h3-6,8-9,11-12,18,22,29H,7,10,13-17H2,1-2H3,(H,33,36)/p+1/t22-/m1/s1
AuxInfo	1/1/N:27,28,4,1,2,3,21,6,7,19,8,5,24,25,22,23,20,9,14,10,11,26,16,12,13,17,15,18,29,36,37,30,33,32,31,34,35/E:(4,5)(8,9)(13,14)(15,16)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;s1d2;s3d9s10;;s12;s4d12;s5d13;s6d7;s8;s17;s12;s13;s19;;;s22;s23;s20s21;s14;;;s9d17;s15s22s23;s24s25s28;s18s26;d18;s16s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s33;s32;/rC:2.5981,.4975,0;1.7284,-1.0038,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;-6.4001,6.565,0;5.2044,-1.014,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;5.7032,-1.8807,0;6.0712,-.5152,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;4.9551,-.5806,0;-2.1717,3.2489,0;-5.2032,5.3069,0;
Duplicates	CHEMBL5192056_p7;CHEMBL5208204_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p7.sdf