CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188687_p7 (2530678)

Formula C₃₂H₃₀FN₄O₃

MW 537.61

InChIKey FYWMKOMXCSVXDG-WXAYGKLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.19

logP 5.9075

PSA 62.21

MR 160.188

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.62659

PM7_Total_Energy_ev -6423.59561

PM7_Electronic_Energy_ev -60707.83104

PM7_Dipole_Debye 13.33707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.373

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 526.35

PM7_COSMO_Volue_cubic_ang 643.49

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 11.373

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -7.715

PM7_Electronigativity_ev 7.715

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 8.135760661563696

OPENEYE_Name [4-[2-(2-benzyloxy-4-methoxy-phenyl)imidazo[1,2-a]pyridin-1-ium-7-yl]piperazin-1-yl]-(4-fluorophenyl)methanone

SMILES c1ccc(cc1)COc2cc(ccc2c3cn4c([nH+]3)cc(cc4)N5CCN(CC5)C(=O)c6ccc(cc6)F)OC

Canonical_SMILES COc1ccc(c(c1)OCc1ccccc1)c1cn2c([nH]1)cc(cc2)N1CCN(CC1)C(=O)c1ccc(cc1)F

InChI 1/C32H29FN4O3/c1-39-27-11-12-28(30(20-27)40-22-23-5-3-2-4-6-23)29-21-37-14-13-26(19-31(37)34-29)35-15-17-36(18-16-35)32(38)24-7-9-25(33)10-8-24/h2-14,19-21H,15-18,22H2,1H3/p+1/fC32H30FN4O3/h34H/q+1

InChI_3D 1S/C32H30FN4O3/c1-39-27-11-12-28(30(20-27)40-22-23-5-3-2-4-6-23)29-21-37-14-13-26(19-31(37)34-29)35-15-17-36(18-16-35)32(38)24-7-9-25(33)10-8-24/h2-14,19-21,34H,15-18,22H2,1H3

AuxInfo 1/1/N:31,1,2,3,7,8,5,6,10,11,9,4,23,24,27,28,29,30,22,12,13,32,16,15,19,25,17,14,20,18,21,26,40,33,35,36,34,37,38,39/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s4;s5d6;d7s8;s9d12;s12d14;s10d11;d13s14;;s21;;d23;d22s23;s15;;;s27;s28;;s16;s20d21;s13s21s24;s25s27s28;s26s29s30;d26;s17s31;s18s32;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;/rC:6.3035,4.7032,0;5.3035,4.709,0;6.8035,3.8372,0;4.7859,-1.3755,0;-5.8508,-2.6466,0;-4.9854,-1.1429,0;4.7984,3.8399,0;6.2984,2.9681,0;5.7859,-1.3755,0;-6.722,-2.1453,0;-5.8566,-.6415,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;-4.9869,-2.1429,0;5.2933,2.9651,0;6.2909,-.5124,0;4.7858,.3684,0;-6.7294,-1.1401,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.7947,.3471,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;-3.4687,-4.0158,0;7.2909,-.5167,0;4.2883,1.2359,0;-7.5961,-.6414,0;6.5547,5.1355,0;5.0554,5.1431,0;7.3035,3.8364,0;4.5353,-1.8082,0;-5.8494,-3.1466,0;-4.5524,-.8929,0;4.2984,3.8429,0;6.5484,2.5351,0;6.0347,-1.8092,0;-7.1539,-2.3971,0;-5.8558,-.1415,0;6.0434,.7912,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.3585,2.3517,0;5.223,1.8492,0;2.8483,-1.7939,0;

Duplicates CHEMBL5188687_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188687_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188687_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188687_p7.sdf

Formula	C₃₂H₃₀FN₄O₃
MW	537.61
InChIKey	FYWMKOMXCSVXDG-WXAYGKLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.19
logP	5.9075
PSA	62.21
MR	160.188
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.62659
PM7_Total_Energy_ev	-6423.59561
PM7_Electronic_Energy_ev	-60707.83104
PM7_Dipole_Debye	13.33707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.373
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	526.35
PM7_COSMO_Volue_cubic_ang	643.49
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	11.373
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-7.715
PM7_Electronigativity_ev	7.715
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	8.135760661563696
OPENEYE_Name	[4-[2-(2-benzyloxy-4-methoxy-phenyl)imidazo[1,2-a]pyridin-1-ium-7-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILES	c1ccc(cc1)COc2cc(ccc2c3cn4c([nH+]3)cc(cc4)N5CCN(CC5)C(=O)c6ccc(cc6)F)OC
Canonical_SMILES	COc1ccc(c(c1)OCc1ccccc1)c1cn2c([nH]1)cc(cc2)N1CCN(CC1)C(=O)c1ccc(cc1)F
InChI	1/C32H29FN4O3/c1-39-27-11-12-28(30(20-27)40-22-23-5-3-2-4-6-23)29-21-37-14-13-26(19-31(37)34-29)35-15-17-36(18-16-35)32(38)24-7-9-25(33)10-8-24/h2-14,19-21H,15-18,22H2,1H3/p+1/fC32H30FN4O3/h34H/q+1
InChI_3D	1S/C32H30FN4O3/c1-39-27-11-12-28(30(20-27)40-22-23-5-3-2-4-6-23)29-21-37-14-13-26(19-31(37)34-29)35-15-17-36(18-16-35)32(38)24-7-9-25(33)10-8-24/h2-14,19-21,34H,15-18,22H2,1H3
AuxInfo	1/1/N:31,1,2,3,7,8,5,6,10,11,9,4,23,24,27,28,29,30,22,12,13,32,16,15,19,25,17,14,20,18,21,26,40,33,35,36,34,37,38,39/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s4;s5d6;d7s8;s9d12;s12d14;s10d11;d13s14;;s21;;d23;d22s23;s15;;;s27;s28;;s16;s20d21;s13s21s24;s25s27s28;s26s29s30;d26;s17s31;s18s32;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;/rC:6.3035,4.7032,0;5.3035,4.709,0;6.8035,3.8372,0;4.7859,-1.3755,0;-5.8508,-2.6466,0;-4.9854,-1.1429,0;4.7984,3.8399,0;6.2984,2.9681,0;5.7859,-1.3755,0;-6.722,-2.1453,0;-5.8566,-.6415,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;-4.9869,-2.1429,0;5.2933,2.9651,0;6.2909,-.5124,0;4.7858,.3684,0;-6.7294,-1.1401,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.7947,.3471,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;-3.4687,-4.0158,0;7.2909,-.5167,0;4.2883,1.2359,0;-7.5961,-.6414,0;6.5547,5.1355,0;5.0554,5.1431,0;7.3035,3.8364,0;4.5353,-1.8082,0;-5.8494,-3.1466,0;-4.5524,-.8929,0;4.2984,3.8429,0;6.5484,2.5351,0;6.0347,-1.8092,0;-7.1539,-2.3971,0;-5.8558,-.1415,0;6.0434,.7912,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.3585,2.3517,0;5.223,1.8492,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5188687_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188687_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188687_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188687_p7.sdf