CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102675_p7 (2812)

Formula C₂₈H₃₉N₂O₃

MW 451.63

InChIKey ZTXWLTCCHFRZOL-YOEBUDIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.3291

PSA 66.41

MR 142.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.88148

PM7_Total_Energy_ev -5216.80448

PM7_Electronic_Energy_ev -49844.49108

PM7_Dipole_Debye 14.8369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.331

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 493.18

PM7_COSMO_Volue_cubic_ang 591.46

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.331

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -7.618

PM7_Electronigativity_ev 7.618

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 7.81496417990843

OPENEYE_Name (2~{R})-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-ium-1-yl]methyl]-4-phenyl-pyrrolidin-1-ium-1-yl]propanoate

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)[O-])C

Canonical_SMILES C[C@@H]([N@H+]1C[C@@H]([C@H](C1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)c1ccccc1)C(=O)O

InChI 1/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/p+1/fC28H39N2O3/h29-30H/q+1

InChI_3D 1S/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/p+2/t22-,25+,26-/m1/s1

AuxInfo 1/1/N:23,2,1,5,6,3,4,27,9,10,24,7,8,26,14,15,16,17,25,19,18,28,12,11,21,20,13,22,29,30,31,32,33/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)(31,32)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;;s12;s21;s22;s24s26;s13s23;s16s17s25;s18s19s28;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s29;s30;/rC:-3.7696,9.1838,0;4.3405,-5.183,0;-4.4649,8.465,0;-2.7981,8.9467,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.1858,7.4993,0;-2.519,7.981,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-3.2114,7.2524,0;3.0497,-3.6417,0;-5.793,3.861,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7097,5.3947,0;-2.9488,3.9647,0;-2.7255,5.5712,0;-2.255,4.6871,0;;-6.5191,5.0746,0;2.4077,-2.875,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-5.5493,4.8309,0;0,2.0104,0;-3.852,4.4044,0;-6.7547,3.5871,0;-5.0749,3.1651,0;-1.1236,-1.3417,0;-3.9085,9.6641,0;4.6615,-5.5663,0;-4.9501,8.5856,0;-2.4521,9.3076,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.5334,7.1399,0;-2.0333,7.8625,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7451,5.8934,0;-4.2094,5.4126,0;-3.2131,3.5403,0;-2.5541,3.6577,0;-2.2622,5.7591,0;-1.8408,4.9672,0;-6.641,4.5896,0;-7.0041,5.1964,0;-6.3973,5.5595,0;2.0243,-3.196,0;2.791,-2.554,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-5.4274,5.3158,0;-.9521,-1.8113,0;.3221,2.3928,0;-4.0233,3.9347,0;

Duplicates CHEMBL102675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p7.sdf

Formula	C₂₈H₃₉N₂O₃
MW	451.63
InChIKey	ZTXWLTCCHFRZOL-YOEBUDIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.3291
PSA	66.41
MR	142.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.88148
PM7_Total_Energy_ev	-5216.80448
PM7_Electronic_Energy_ev	-49844.49108
PM7_Dipole_Debye	14.8369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.331
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	493.18
PM7_COSMO_Volue_cubic_ang	591.46
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.331
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-7.618
PM7_Electronigativity_ev	7.618
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	7.81496417990843
OPENEYE_Name	(2~{R})-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-ium-1-yl]methyl]-4-phenyl-pyrrolidin-1-ium-1-yl]propanoate
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)[O-])C
Canonical_SMILES	C[C@@H]([N@H+]1C[C@@H]([C@H](C1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)c1ccccc1)C(=O)O
InChI	1/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/p+1/fC28H39N2O3/h29-30H/q+1
InChI_3D	1S/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/p+2/t22-,25+,26-/m1/s1
AuxInfo	1/1/N:23,2,1,5,6,3,4,27,9,10,24,7,8,26,14,15,16,17,25,19,18,28,12,11,21,20,13,22,29,30,31,32,33/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)(31,32)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;;s12;s21;s22;s24s26;s13s23;s16s17s25;s18s19s28;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s29;s30;/rC:-3.7696,9.1838,0;4.3405,-5.183,0;-4.4649,8.465,0;-2.7981,8.9467,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.1858,7.4993,0;-2.519,7.981,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-3.2114,7.2524,0;3.0497,-3.6417,0;-5.793,3.861,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7097,5.3947,0;-2.9488,3.9647,0;-2.7255,5.5712,0;-2.255,4.6871,0;;-6.5191,5.0746,0;2.4077,-2.875,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-5.5493,4.8309,0;0,2.0104,0;-3.852,4.4044,0;-6.7547,3.5871,0;-5.0749,3.1651,0;-1.1236,-1.3417,0;-3.9085,9.6641,0;4.6615,-5.5663,0;-4.9501,8.5856,0;-2.4521,9.3076,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.5334,7.1399,0;-2.0333,7.8625,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7451,5.8934,0;-4.2094,5.4126,0;-3.2131,3.5403,0;-2.5541,3.6577,0;-2.2622,5.7591,0;-1.8408,4.9672,0;-6.641,4.5896,0;-7.0041,5.1964,0;-6.3973,5.5595,0;2.0243,-3.196,0;2.791,-2.554,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-5.4274,5.3158,0;-.9521,-1.8113,0;.3221,2.3928,0;-4.0233,3.9347,0;
Duplicates	CHEMBL102675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p7.sdf