CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189201_p7 (2531256)

Formula C₃₈H₄₆FN₃O₄

MW 627.8

InChIKey BTZAPAUNWDDFCL-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.55

logP 8.7941

PSA 79.2

MR 185.466

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.12778

PM7_Total_Energy_ev -7490.76848

PM7_Electronic_Energy_ev -87125.45735

PM7_Dipole_Debye 21.0083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.353

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 582.8

PM7_COSMO_Volue_cubic_ang 813.47

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 7.353

PM7_Energy_Gap_ev 6.246

PM7_Global_Hardness_ev 3.123

PM7_Global_Softness_ev 0.3202049311559398

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -0.78075

PM7_Electrophilicity_ev 2.8646974063400577

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[2-cyclopropyl-7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-1-ium-6-yl]acetate

SMILES c1cc(ccc1c2c3[nH+]c(cn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)[O-])OC(C)(C)C)C)C5CC5)OCCc6ccc(cc6)F

Canonical_SMILES OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)cc([nH]2)C1CC1)OC(C)(C)C

InChI 1/C38H46FN3O4/c1-24-31(34(36(43)44)46-37(2,3)4)33(41-20-18-38(5,6)19-21-41)32(35-40-30(23-42(24)35)26-9-10-26)27-11-15-29(16-12-27)45-22-17-25-7-13-28(39)14-8-25/h7-8,11-16,23,26,34H,9-10,17-22H2,1-6H3,(H,43,44)/f/h40H

InChI_3D 1S/C38H47FN3O4/c1-24-31(34(36(43)44)46-37(2,3)4)33(41-20-18-38(5,6)19-21-41)32(35-40-30(23-42(24)35)26-9-10-26)27-11-15-29(16-12-27)45-22-17-25-7-13-28(39)14-8-25/h7-8,11-16,23,26,34,40H,9-10,17-22H2,1-6H3,(H,43,44)/t34-/m0/s1

AuxInfo 1/1/N:29,32,33,34,30,31,3,4,21,22,1,2,7,8,5,6,35,23,24,25,26,36,9,19,11,27,10,13,12,14,17,16,18,37,15,20,38,28,46,39,41,40,42,43,44,45/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(43,44)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10s15;;d16s17;d17;;;s21;;;s23;s24;s14s21s22;s23s24;s19;s28;s28;;;;s11;s35;s17s20;s32s33s34;s14d15;s9s15s19;s18s25s26;d20;s20;s12s36;s37s38;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s39;/rC:1.7342,-3.7517,0;-.0008,-3.7507,0;4.3274,-7.2635,0;3.4591,-8.7656,0;1.7337,-4.7569,0;-.0013,-4.7559,0;5.1977,-7.7666,0;4.3293,-9.2687,0;2.6938,.311,0;.867,-3.2537,0;3.4625,-7.7656,0;.8659,-5.2641,0;5.203,-8.7717,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-1.365,-.37,0;4.4605,-1.4901,0;5.2268,-.8475,0;-2.3887,-3.3919,0;-3.2583,-1.8905,0;-1.5188,-2.8881,0;-2.3884,-1.3867,0;4.2858,-.5035,0;-3.254,-2.8906,0;.868,1.5079,0;-4.9781,-2.5908,0;-3.8518,-4.5353,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;1.7311,-6.7646,0;-.8675,.4975,0;-2.6024,1.4924,0;2.6938,-1.3184,0;1.736,0,0;-1.5143,-1.8829,0;-.8624,-1.2346,0;-2.365,-.3729,0;.8653,-6.2641,0;-1.735,.995,0;6.0688,-9.2722,0;2.167,-3.5013,0;-.4333,-3.4998,0;4.327,-6.7635,0;3.0256,-9.0147,0;2.1673,-5.0059,0;-.4352,-5.0044,0;5.6301,-7.5156,0;4.3276,-9.7687,0;2.8483,.7865,0;4.7106,-1.9231,0;3.9908,-1.6613,0;5.4772,-.4148,0;5.6096,-1.1692,0;-2.7103,-3.7747,0;-2.0671,-3.7748,0;-3.4304,-1.4211,0;-3.7504,-1.979,0;-1.3481,-3.358,0;-1.0262,-2.8025,0;-2.0691,-1.002,0;-2.7111,-1.0048,0;4.373,-.0112,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-4.8924,-2.0982,0;-5.0637,-3.0834,0;-5.4707,-2.5051,0;-3.3819,-4.7061,0;-4.3217,-4.3645,0;-4.0226,-5.0052,0;-3.7186,1.5562,0;-3.2212,2.4236,0;-3.9036,2.2386,0;-3.5336,.8737,0;-2.6662,.3762,0;-3.3486,.1912,0;-2.5387,2.6086,0;-1.6712,2.1112,0;-1.8562,2.7936,0;2.3466,-7.6979,0;2.847,-6.8322,0;1.4808,-7.1975,0;1.9813,-6.3317,0;-.6187,.9312,0;2.8483,-1.7939,0;

Duplicates CHEMBL5189201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189201_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189201_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189201_p7.sdf

Formula	C₃₈H₄₆FN₃O₄
MW	627.8
InChIKey	BTZAPAUNWDDFCL-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.55
logP	8.7941
PSA	79.2
MR	185.466
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.12778
PM7_Total_Energy_ev	-7490.76848
PM7_Electronic_Energy_ev	-87125.45735
PM7_Dipole_Debye	21.0083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.353
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	582.8
PM7_COSMO_Volue_cubic_ang	813.47
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	7.353
PM7_Energy_Gap_ev	6.246
PM7_Global_Hardness_ev	3.123
PM7_Global_Softness_ev	0.3202049311559398
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-0.78075
PM7_Electrophilicity_ev	2.8646974063400577
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[2-cyclopropyl-7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-1-ium-6-yl]acetate
SMILES	c1cc(ccc1c2c3[nH+]c(cn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)[O-])OC(C)(C)C)C)C5CC5)OCCc6ccc(cc6)F
Canonical_SMILES	OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)cc([nH]2)C1CC1)OC(C)(C)C
InChI	1/C38H46FN3O4/c1-24-31(34(36(43)44)46-37(2,3)4)33(41-20-18-38(5,6)19-21-41)32(35-40-30(23-42(24)35)26-9-10-26)27-11-15-29(16-12-27)45-22-17-25-7-13-28(39)14-8-25/h7-8,11-16,23,26,34H,9-10,17-22H2,1-6H3,(H,43,44)/f/h40H
InChI_3D	1S/C38H47FN3O4/c1-24-31(34(36(43)44)46-37(2,3)4)33(41-20-18-38(5,6)19-21-41)32(35-40-30(23-42(24)35)26-9-10-26)27-11-15-29(16-12-27)45-22-17-25-7-13-28(39)14-8-25/h7-8,11-16,23,26,34,40H,9-10,17-22H2,1-6H3,(H,43,44)/t34-/m0/s1
AuxInfo	1/1/N:29,32,33,34,30,31,3,4,21,22,1,2,7,8,5,6,35,23,24,25,26,36,9,19,11,27,10,13,12,14,17,16,18,37,15,20,38,28,46,39,41,40,42,43,44,45/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(43,44)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10s15;;d16s17;d17;;;s21;;;s23;s24;s14s21s22;s23s24;s19;s28;s28;;;;s11;s35;s17s20;s32s33s34;s14d15;s9s15s19;s18s25s26;d20;s20;s12s36;s37s38;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s39;/rC:1.7342,-3.7517,0;-.0008,-3.7507,0;4.3274,-7.2635,0;3.4591,-8.7656,0;1.7337,-4.7569,0;-.0013,-4.7559,0;5.1977,-7.7666,0;4.3293,-9.2687,0;2.6938,.311,0;.867,-3.2537,0;3.4625,-7.7656,0;.8659,-5.2641,0;5.203,-8.7717,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-1.365,-.37,0;4.4605,-1.4901,0;5.2268,-.8475,0;-2.3887,-3.3919,0;-3.2583,-1.8905,0;-1.5188,-2.8881,0;-2.3884,-1.3867,0;4.2858,-.5035,0;-3.254,-2.8906,0;.868,1.5079,0;-4.9781,-2.5908,0;-3.8518,-4.5353,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;1.7311,-6.7646,0;-.8675,.4975,0;-2.6024,1.4924,0;2.6938,-1.3184,0;1.736,0,0;-1.5143,-1.8829,0;-.8624,-1.2346,0;-2.365,-.3729,0;.8653,-6.2641,0;-1.735,.995,0;6.0688,-9.2722,0;2.167,-3.5013,0;-.4333,-3.4998,0;4.327,-6.7635,0;3.0256,-9.0147,0;2.1673,-5.0059,0;-.4352,-5.0044,0;5.6301,-7.5156,0;4.3276,-9.7687,0;2.8483,.7865,0;4.7106,-1.9231,0;3.9908,-1.6613,0;5.4772,-.4148,0;5.6096,-1.1692,0;-2.7103,-3.7747,0;-2.0671,-3.7748,0;-3.4304,-1.4211,0;-3.7504,-1.979,0;-1.3481,-3.358,0;-1.0262,-2.8025,0;-2.0691,-1.002,0;-2.7111,-1.0048,0;4.373,-.0112,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-4.8924,-2.0982,0;-5.0637,-3.0834,0;-5.4707,-2.5051,0;-3.3819,-4.7061,0;-4.3217,-4.3645,0;-4.0226,-5.0052,0;-3.7186,1.5562,0;-3.2212,2.4236,0;-3.9036,2.2386,0;-3.5336,.8737,0;-2.6662,.3762,0;-3.3486,.1912,0;-2.5387,2.6086,0;-1.6712,2.1112,0;-1.8562,2.7936,0;2.3466,-7.6979,0;2.847,-6.8322,0;1.4808,-7.1975,0;1.9813,-6.3317,0;-.6187,.9312,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5189201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189201_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189201_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189201_p7.sdf