CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192056_p0 (2534415)

Formula C₂₉H₃₂F₂N₄O₂

MW 506.6

InChIKey IZUJFVKSCZVASE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.0913

PSA 57.7

MR 147.442

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.35734

PM7_Total_Energy_ev -6260.42168

PM7_Electronic_Energy_ev -55048.83063

PM7_Dipole_Debye 2.3728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 517.93

PM7_COSMO_Volue_cubic_ang 605.75

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 7.055

PM7_Global_Hardness_ev 3.5275

PM7_Global_Softness_ev 0.28348688873139616

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.881875

PM7_Electrophilicity_ev 3.0497069099929126

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

SMILES c1cc(ccc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)OC(F)F

Canonical_SMILES CN1CCN(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)/f/h33H

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)/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.5981,.4975,0;1.7284,-1.0038,0;;-6.1578,-2.0233,0;-6.5047,-1.0793,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-4.5273,-1.4242,0;-4.8753,-.4806,0;-5.1715,-2.1912,0;-5.8651,-.3033,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.3856,2.3732,0;-3.5417,-1.5936,0;-4.2378,.2934,0;-2.897,-.8229,0;-7.4544,1.5073,0;-5.826,2.1056,0;-7.801,2.4507,0;-6.1727,3.049,0;-3.245,.1207,0;-4.827,-3.13,0;-7.5067,4.1649,0;5.2044,-1.014,0;0,2.0104,0;-6.4686,1.3393,0;-7.1619,3.2262,0;-3.2502,1.8707,0;-2.3886,3.3732,0;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;-6.4775,-2.4077,0;-6.9976,-.9953,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.1081,-1.8426,0;-3.7111,-2.064,0;-4.6725,.5404,0;-4.0689,.764,0;-2.4648,-.5714,0;-2.5746,-1.2051,0;-7.452,1.0073,0;-7.9465,1.4185,0;-5.3935,2.3565,0;-5.5042,1.7229,0;-8.2328,2.1986,0;-8.125,2.8315,0;-6.1722,3.549,0;-5.6803,3.1364,0;-2.7529,.2093,0;-4.3576,-2.9577,0;-5.2963,-3.3023,0;-4.6547,-3.5994,0;-7.976,3.9925,0;-7.0374,4.3373,0;-7.6791,4.6342,0;4.9551,-.5806,0;-3.6839,2.1194,0;

Duplicates CHEMBL5192056_p0;CHEMBL5208204_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p0.sdf

Formula	C₂₉H₃₂F₂N₄O₂
MW	506.6
InChIKey	IZUJFVKSCZVASE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.0913
PSA	57.7
MR	147.442
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.35734
PM7_Total_Energy_ev	-6260.42168
PM7_Electronic_Energy_ev	-55048.83063
PM7_Dipole_Debye	2.3728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	517.93
PM7_COSMO_Volue_cubic_ang	605.75
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	7.055
PM7_Global_Hardness_ev	3.5275
PM7_Global_Softness_ev	0.28348688873139616
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.881875
PM7_Electrophilicity_ev	3.0497069099929126
OPENEYE_Name	5-[4-(difluoromethoxy)phenyl]-~{N}-[(2~{R})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)OC(F)F
Canonical_SMILES	CN1CCN(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)/f/h33H
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)/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.5981,.4975,0;1.7284,-1.0038,0;;-6.1578,-2.0233,0;-6.5047,-1.0793,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-4.5273,-1.4242,0;-4.8753,-.4806,0;-5.1715,-2.1912,0;-5.8651,-.3033,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.3856,2.3732,0;-3.5417,-1.5936,0;-4.2378,.2934,0;-2.897,-.8229,0;-7.4544,1.5073,0;-5.826,2.1056,0;-7.801,2.4507,0;-6.1727,3.049,0;-3.245,.1207,0;-4.827,-3.13,0;-7.5067,4.1649,0;5.2044,-1.014,0;0,2.0104,0;-6.4686,1.3393,0;-7.1619,3.2262,0;-3.2502,1.8707,0;-2.3886,3.3732,0;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;-6.4775,-2.4077,0;-6.9976,-.9953,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.1081,-1.8426,0;-3.7111,-2.064,0;-4.6725,.5404,0;-4.0689,.764,0;-2.4648,-.5714,0;-2.5746,-1.2051,0;-7.452,1.0073,0;-7.9465,1.4185,0;-5.3935,2.3565,0;-5.5042,1.7229,0;-8.2328,2.1986,0;-8.125,2.8315,0;-6.1722,3.549,0;-5.6803,3.1364,0;-2.7529,.2093,0;-4.3576,-2.9577,0;-5.2963,-3.3023,0;-4.6547,-3.5994,0;-7.976,3.9925,0;-7.0374,4.3373,0;-7.6791,4.6342,0;4.9551,-.5806,0;-3.6839,2.1194,0;
Duplicates	CHEMBL5192056_p0;CHEMBL5208204_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192056_p0.sdf