CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187915_s0_p7 (2529856)

Formula C₃₃H₄₆N₂O₂

MW 502.74

InChIKey PJDXGSQRTZVALJ-PGCWEBABNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.48

logP 6.1099

PSA 35.18

MR 160.177

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.51674

PM7_Total_Energy_ev -5622.86607

PM7_Electronic_Energy_ev -64603.25507

PM7_Dipole_Debye 17.84821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.889

PM7_LUMO_Energy_ev -6.319

PM7_COSMO_Area_square_ang 488.15

PM7_COSMO_Volue_cubic_ang 664.85

PM7_Electron_Affinity_ev 6.319

PM7_Ionization_Energy_ev 13.889

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -10.104

PM7_Electronigativity_ev 10.104

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 13.486237252311756

OPENEYE_Name ethyl (1~{R},3~{R})-1-[3-[(3~{R},7~{S},10~{R})-3,7-diphenyl-10-azoniatricyclo[5.3.1.0^{3,8}]undecan-10-yl]propyl]piperidin-1-ium-3-carboxylate

SMILES c1ccc(cc1)C23CCCC4(C2C[NH+](C(C3)C4)CCC[NH+]5CCCC(C5)C(=O)OCC)c6ccccc6

Canonical_SMILES CCOC(=O)[C@@H]1CCC[N@@H+](C1)CCC[N@@H+]1C[C@@H]2[C@@]3(C[C@H]1C[C@]2(CCC3)c1ccccc1)c1ccccc1

InChI 1/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3/p+2/fC33H46N2O2/h34-35H/q+2

InChI_3D 1S/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3/p+2/t26-,29-,30+,32-,33+/m1/s1

AuxInfo 1/1/N:29,33,1,2,3,4,5,6,15,14,30,16,7,8,9,10,17,18,21,31,32,19,20,22,23,24,11,12,26,25,13,27,28,34,35,36,37/E:(3,4)(5,6,7,8)(13,14,15,16)(17,18)(22,23)(27,28)(32,33)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14;s14;;;s15;;;s13s16s22;s23;s19s20;s11s17s19s25;s12s18s20s25;;;s30;s30;s29;s21s22s31;s23s26s32;d13;s13s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:-7.9254,3.6747,0;-5.2239,12.0268,0;-8.272,4.6128,0;-6.9407,3.5001,0;-4.3554,11.531,0;-6.0904,11.5276,0;-7.6274,5.3841,0;-6.2961,4.2714,0;-4.3534,10.5258,0;-6.0884,10.5224,0;-6.6361,5.2173,0;-5.2199,10.0164,0;1.8525,.6702,0;-6.8429,7.6708,0;-.8675,.4975,0;;-6.4991,6.7318,0;-6.2016,8.4381,0;-2.3825,9.1193,0;-4.232,8.442,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8875,7.1557,0;.8675,.4975,0;-4.8726,7.3274,0;-3.2476,8.6176,0;-5.5139,6.5601,0;-5.2165,8.2664,0;3.0077,2.7672,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;3.1804,1.7823,0;0,2.0104,0;-3.5436,6.2167,0;2.4945,-.0965,0;2.1954,1.6096,0;-8.246,3.2911,0;-5.2249,12.5268,0;-8.7647,4.6979,0;-6.7694,3.0304,0;-3.9233,11.7825,0;-6.5236,11.7774,0;-7.8007,5.8531,0;-5.8038,4.1841,0;-3.9192,10.278,0;-6.5217,10.2728,0;-7.2754,7.42,0;-7.1651,8.0532,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-6.4981,6.2318,0;-6.9913,6.644,0;-6.6351,8.6873,0;-6.0316,8.9083,0;-2.7047,9.5017,0;-2.0619,9.503,0;-4.1442,7.9498,0;-4.3198,8.9342,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.8885,7.6557,0;-3.3952,7.2435,0;1.0376,.0273,0;-5.3652,7.4133,0;-3.4195,9.0871,0;3.5002,2.8536,0;2.5152,2.6809,0;2.9213,3.2597,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;3.2667,1.2898,0;3.6729,1.8686,0;.3221,2.3928,0;-3.1111,6.4675,0;

Duplicates CHEMBL5187915_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p7.sdf

Formula	C₃₃H₄₆N₂O₂
MW	502.74
InChIKey	PJDXGSQRTZVALJ-PGCWEBABNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.48
logP	6.1099
PSA	35.18
MR	160.177
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.51674
PM7_Total_Energy_ev	-5622.86607
PM7_Electronic_Energy_ev	-64603.25507
PM7_Dipole_Debye	17.84821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.889
PM7_LUMO_Energy_ev	-6.319
PM7_COSMO_Area_square_ang	488.15
PM7_COSMO_Volue_cubic_ang	664.85
PM7_Electron_Affinity_ev	6.319
PM7_Ionization_Energy_ev	13.889
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-10.104
PM7_Electronigativity_ev	10.104
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	13.486237252311756
OPENEYE_Name	ethyl (1~{R},3~{R})-1-[3-[(3~{R},7~{S},10~{R})-3,7-diphenyl-10-azoniatricyclo[5.3.1.0^{3,8}]undecan-10-yl]propyl]piperidin-1-ium-3-carboxylate
SMILES	c1ccc(cc1)C23CCCC4(C2C[NH+](C(C3)C4)CCC[NH+]5CCCC(C5)C(=O)OCC)c6ccccc6
Canonical_SMILES	CCOC(=O)[C@@H]1CCC[N@@H+](C1)CCC[N@@H+]1C[C@@H]2[C@@]3(C[C@H]1C[C@]2(CCC3)c1ccccc1)c1ccccc1
InChI	1/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3/p+2/fC33H46N2O2/h34-35H/q+2
InChI_3D	1S/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3/p+2/t26-,29-,30+,32-,33+/m1/s1
AuxInfo	1/1/N:29,33,1,2,3,4,5,6,15,14,30,16,7,8,9,10,17,18,21,31,32,19,20,22,23,24,11,12,26,25,13,27,28,34,35,36,37/E:(3,4)(5,6,7,8)(13,14,15,16)(17,18)(22,23)(27,28)(32,33)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14;s14;;;s15;;;s13s16s22;s23;s19s20;s11s17s19s25;s12s18s20s25;;;s30;s30;s29;s21s22s31;s23s26s32;d13;s13s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:-7.9254,3.6747,0;-5.2239,12.0268,0;-8.272,4.6128,0;-6.9407,3.5001,0;-4.3554,11.531,0;-6.0904,11.5276,0;-7.6274,5.3841,0;-6.2961,4.2714,0;-4.3534,10.5258,0;-6.0884,10.5224,0;-6.6361,5.2173,0;-5.2199,10.0164,0;1.8525,.6702,0;-6.8429,7.6708,0;-.8675,.4975,0;;-6.4991,6.7318,0;-6.2016,8.4381,0;-2.3825,9.1193,0;-4.232,8.442,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8875,7.1557,0;.8675,.4975,0;-4.8726,7.3274,0;-3.2476,8.6176,0;-5.5139,6.5601,0;-5.2165,8.2664,0;3.0077,2.7672,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;3.1804,1.7823,0;0,2.0104,0;-3.5436,6.2167,0;2.4945,-.0965,0;2.1954,1.6096,0;-8.246,3.2911,0;-5.2249,12.5268,0;-8.7647,4.6979,0;-6.7694,3.0304,0;-3.9233,11.7825,0;-6.5236,11.7774,0;-7.8007,5.8531,0;-5.8038,4.1841,0;-3.9192,10.278,0;-6.5217,10.2728,0;-7.2754,7.42,0;-7.1651,8.0532,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-6.4981,6.2318,0;-6.9913,6.644,0;-6.6351,8.6873,0;-6.0316,8.9083,0;-2.7047,9.5017,0;-2.0619,9.503,0;-4.1442,7.9498,0;-4.3198,8.9342,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.8885,7.6557,0;-3.3952,7.2435,0;1.0376,.0273,0;-5.3652,7.4133,0;-3.4195,9.0871,0;3.5002,2.8536,0;2.5152,2.6809,0;2.9213,3.2597,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;3.2667,1.2898,0;3.6729,1.8686,0;.3221,2.3928,0;-3.1111,6.4675,0;
Duplicates	CHEMBL5187915_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p7.sdf