CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103867_s0_p7 (3985)

Formula C₂₅H₂₉N₂O

MW 373.52

InChIKey IQNHMRJZPKQKFD-UPGCDCECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.8444

PSA 30.47

MR 118.519

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.6279

PM7_Total_Energy_ev -4121.88596

PM7_Electronic_Energy_ev -37187.4349

PM7_Dipole_Debye 10.19493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.459

PM7_LUMO_Energy_ev -3.312

PM7_COSMO_Area_square_ang 401.26

PM7_COSMO_Volue_cubic_ang 472.62

PM7_Electron_Affinity_ev 3.312

PM7_Ionization_Energy_ev 11.459

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 6.695177396587701

OPENEYE_Name 5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-(p-tolyl)-8-azoniabicyclo[3.2.1]octan-2-yl]-3-(p-tolyl)isoxazole

SMILES c1cc(ccc1c2cc(on2)C3C(CC4CCC3[NH+]4C)c5ccc(cc5)C)C

Canonical_SMILES Cc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1c1onc(c1)c1ccc(cc1)C)[N@H+]2C

InChI 1/C25H28N2O/c1-16-4-8-18(9-5-16)21-14-20-12-13-23(27(20)3)25(21)24-15-22(26-28-24)19-10-6-17(2)7-11-19/h4-11,15,20-21,23,25H,12-14H2,1-3H3/p+1/fC25H29N2O/h27H/q+1

InChI_3D 1S/C25H28N2O/c1-16-4-8-18(9-5-16)21-14-20-12-13-23(27(20)3)25(21)24-15-22(26-28-24)19-10-6-17(2)7-11-19/h4-11,15,20-21,23,25H,12-14H2,1-3H3/p+1/t20-,21-,23+,25-/m0/s1

AuxInfo 1/1/N:24,23,25,7,8,5,6,3,4,1,2,16,17,18,9,13,12,11,10,21,19,14,22,15,20,26,27,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;;s16;;s11s18;s15s19;s16s18;s17s20;s12;s13;;d14;s21s22s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:-2.3024,-3.8462,0;-3.5206,-2.6109,0;1.3425,-1.0921,0;1.6152,.6213,0;-3.0181,-4.552,0;-4.2363,-3.3167,0;2.3352,-1.2501,0;2.6079,.4634,0;-1.9962,-1.187,0;-2.5572,-2.8792,0;.9876,-.1572,0;-3.9887,-4.2908,0;2.973,-.4732,0;-1.8452,-2.1771,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-4.7007,-4.993,0;3.9606,-.6303,0;-2.8595,4.2911,0;-.8573,-2.3419,0;-1.9728,3.8288,0;-.3957,-1.4496,0;-1.8201,-3.9783,0;-3.6459,-2.1268,0;1.027,-1.48,0;1.4357,1.088,0;-2.8906,-5.0355,0;-4.718,-3.1825,0;2.5127,-1.7175,0;2.9217,.8526,0;-2.44,-.9569,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-5.0518,-4.637,0;-5.0568,-5.3441,0;-4.3497,-5.349,0;3.882,-1.1241,0;4.0391,-.1366,0;4.4543,-.7089,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;

Duplicates CHEMBL103867_s0_p7;CHEMBL512685_m2_p7;CHEMBL1187630_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103867_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103867_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103867_s0_p7.sdf

Formula	C₂₅H₂₉N₂O
MW	373.52
InChIKey	IQNHMRJZPKQKFD-UPGCDCECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.8444
PSA	30.47
MR	118.519
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.6279
PM7_Total_Energy_ev	-4121.88596
PM7_Electronic_Energy_ev	-37187.4349
PM7_Dipole_Debye	10.19493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.459
PM7_LUMO_Energy_ev	-3.312
PM7_COSMO_Area_square_ang	401.26
PM7_COSMO_Volue_cubic_ang	472.62
PM7_Electron_Affinity_ev	3.312
PM7_Ionization_Energy_ev	11.459
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	6.695177396587701
OPENEYE_Name	5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-(p-tolyl)-8-azoniabicyclo[3.2.1]octan-2-yl]-3-(p-tolyl)isoxazole
SMILES	c1cc(ccc1c2cc(on2)C3C(CC4CCC3[NH+]4C)c5ccc(cc5)C)C
Canonical_SMILES	Cc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1c1onc(c1)c1ccc(cc1)C)[N@H+]2C
InChI	1/C25H28N2O/c1-16-4-8-18(9-5-16)21-14-20-12-13-23(27(20)3)25(21)24-15-22(26-28-24)19-10-6-17(2)7-11-19/h4-11,15,20-21,23,25H,12-14H2,1-3H3/p+1/fC25H29N2O/h27H/q+1
InChI_3D	1S/C25H28N2O/c1-16-4-8-18(9-5-16)21-14-20-12-13-23(27(20)3)25(21)24-15-22(26-28-24)19-10-6-17(2)7-11-19/h4-11,15,20-21,23,25H,12-14H2,1-3H3/p+1/t20-,21-,23+,25-/m0/s1
AuxInfo	1/1/N:24,23,25,7,8,5,6,3,4,1,2,16,17,18,9,13,12,11,10,21,19,14,22,15,20,26,27,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;;s16;;s11s18;s15s19;s16s18;s17s20;s12;s13;;d14;s21s22s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:-2.3024,-3.8462,0;-3.5206,-2.6109,0;1.3425,-1.0921,0;1.6152,.6213,0;-3.0181,-4.552,0;-4.2363,-3.3167,0;2.3352,-1.2501,0;2.6079,.4634,0;-1.9962,-1.187,0;-2.5572,-2.8792,0;.9876,-.1572,0;-3.9887,-4.2908,0;2.973,-.4732,0;-1.8452,-2.1771,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-4.7007,-4.993,0;3.9606,-.6303,0;-2.8595,4.2911,0;-.8573,-2.3419,0;-1.9728,3.8288,0;-.3957,-1.4496,0;-1.8201,-3.9783,0;-3.6459,-2.1268,0;1.027,-1.48,0;1.4357,1.088,0;-2.8906,-5.0355,0;-4.718,-3.1825,0;2.5127,-1.7175,0;2.9217,.8526,0;-2.44,-.9569,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-5.0518,-4.637,0;-5.0568,-5.3441,0;-4.3497,-5.349,0;3.882,-1.1241,0;4.0391,-.1366,0;4.4543,-.7089,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;
Duplicates	CHEMBL103867_s0_p7;CHEMBL512685_m2_p7;CHEMBL1187630_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103867_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103867_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103867_s0_p7.sdf