CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102426_p7 (2575)

Formula C₂₂H₃₃N₂O₂

MW 357.51

InChIKey PGZRDDYTKFZSFR-RVQGGXNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.4057

PSA 33.98

MR 109.164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.75235

PM7_Total_Energy_ev -4105.04245

PM7_Electronic_Energy_ev -37936.8875

PM7_Dipole_Debye 9.828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.647

PM7_LUMO_Energy_ev -3.283

PM7_COSMO_Area_square_ang 380.47

PM7_COSMO_Volue_cubic_ang 466.09

PM7_Electron_Affinity_ev 3.283

PM7_Ionization_Energy_ev 11.647

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -7.465

PM7_Electronigativity_ev 7.465

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 6.662628527020565

OPENEYE_Name ~{N}-methyl-2-phenyl-~{N}-[(5~{S},7~{R},8~{R})-7-pyrrolidin-1-ium-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

SMILES c1ccc(cc1)CC(=O)N(C2CCC3(CCCO3)CC2[NH+]4CCCC4)C

Canonical_SMILES O=C(N([C@@H]1CC[C@@]2(C[C@H]1[NH+]1CCCC1)CCCO2)C)Cc1ccccc1

InChI 1/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/p+1/fC22H33N2O2/h24H/q+1

InChI_3D 1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/p+1/t19-,20-,22-/m1/s1

AuxInfo 1/1/N:21,1,2,3,8,9,10,4,5,11,12,13,15,16,17,22,14,6,19,18,7,20,24,23,25,26/E:(3,4)(5,6)(8,9)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s6s7;s15s16s18;s7s19s21;d7;s17s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s23;/rC:6.1141,5.5622,0;5.8136,4.6084,0;5.4426,6.3033,0;4.8316,4.3935,0;4.4607,6.0884,0;4.1502,5.1324,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;3.1733,4.9185,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;-1.7497,5.3219,0;6.6025,5.6691,0;6.1509,4.2393,0;5.5949,6.7795,0;4.6814,3.9166,0;4.1249,6.4589,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;3.2802,4.4301,0;3.0664,5.407,0;.835,1.9145,0;

Duplicates CHEMBL102426_p7;CHEMBL226997_p7;CHEMBL440765_p7;CHEMBL1553428_p0_p7;CHEMBL1553428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p7.sdf

Formula	C₂₂H₃₃N₂O₂
MW	357.51
InChIKey	PGZRDDYTKFZSFR-RVQGGXNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.4057
PSA	33.98
MR	109.164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.75235
PM7_Total_Energy_ev	-4105.04245
PM7_Electronic_Energy_ev	-37936.8875
PM7_Dipole_Debye	9.828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.647
PM7_LUMO_Energy_ev	-3.283
PM7_COSMO_Area_square_ang	380.47
PM7_COSMO_Volue_cubic_ang	466.09
PM7_Electron_Affinity_ev	3.283
PM7_Ionization_Energy_ev	11.647
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-7.465
PM7_Electronigativity_ev	7.465
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	6.662628527020565
OPENEYE_Name	~{N}-methyl-2-phenyl-~{N}-[(5~{S},7~{R},8~{R})-7-pyrrolidin-1-ium-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILES	c1ccc(cc1)CC(=O)N(C2CCC3(CCCO3)CC2[NH+]4CCCC4)C
Canonical_SMILES	O=C(N([C@@H]1CC[C@@]2(C[C@H]1[NH+]1CCCC1)CCCO2)C)Cc1ccccc1
InChI	1/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/p+1/fC22H33N2O2/h24H/q+1
InChI_3D	1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/p+1/t19-,20-,22-/m1/s1
AuxInfo	1/1/N:21,1,2,3,8,9,10,4,5,11,12,13,15,16,17,22,14,6,19,18,7,20,24,23,25,26/E:(3,4)(5,6)(8,9)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s6s7;s15s16s18;s7s19s21;d7;s17s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s23;/rC:6.1141,5.5622,0;5.8136,4.6084,0;5.4426,6.3033,0;4.8316,4.3935,0;4.4607,6.0884,0;4.1502,5.1324,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;3.1733,4.9185,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;-1.7497,5.3219,0;6.6025,5.6691,0;6.1509,4.2393,0;5.5949,6.7795,0;4.6814,3.9166,0;4.1249,6.4589,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;3.2802,4.4301,0;3.0664,5.407,0;.835,1.9145,0;
Duplicates	CHEMBL102426_p7;CHEMBL226997_p7;CHEMBL440765_p7;CHEMBL1553428_p0_p7;CHEMBL1553428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102426_p7.sdf