CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186318_p7 (2528166)

Formula C₃₂H₄₈NO₄

MW 510.74

InChIKey WOFCAOCXTFITBU-JNWHOCKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.25

logP 6.9285

PSA 64.53

MR 151.344

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.05917

PM7_Total_Energy_ev -5939.83338

PM7_Electronic_Energy_ev -63657.35606

PM7_Dipole_Debye 32.22114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev -2.979

PM7_COSMO_Area_square_ang 505.31

PM7_COSMO_Volue_cubic_ang 653.67

PM7_Electron_Affinity_ev 2.979

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -6.939

PM7_Electronigativity_ev 6.939

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 6.079510227272727

OPENEYE_Name 4-[(4-dispiro[BLAH]ylphenyl)methyl]-2,2,6,6-tetramethyl-piperidin-1-ium-4-ol

SMILES c1cc(ccc1C2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3)CC7(CC([NH2+]C(C7)(C)C)(C)C)O

Canonical_SMILES OC1(Cc2ccc(cc2)[C@@H]2CC[C@]3(CC2)OO[C@@]2(O3)[C@@H]3C[C@@H]4C[C@H]2C[C@H](C3)C4)CC(C)(C)[NH2+]C(C1)(C)C

InChI 1/C32H47NO4/c1-28(2)19-30(34,20-29(3,4)33-28)18-21-5-7-24(8-6-21)25-9-11-31(12-10-25)35-32(37-36-31)26-14-22-13-23(16-26)17-27(32)15-22/h5-8,22-23,25-27,33-34H,9-20H2,1-4H3/p+1/fC32H48NO4/h33H/q+1

InChI_3D 1S/C32H47NO4/c1-28(2)19-30(34,20-29(3,4)33-28)18-21-5-7-24(8-6-21)25-9-11-31(12-10-25)35-32(37-36-31)26-14-22-13-23(16-26)17-27(32)15-22/h5-8,22-23,25-27,33-34H,9-20H2,1-4H3/p+1/t22-,23+,25-,26-,27+,31-,32-

AuxInfo 1/1/N:28,29,30,31,3,4,1,2,7,8,9,10,11,12,13,14,15,32,16,17,6,19,20,5,18,21,22,26,27,23,24,25,33,37,34,35,36/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(19,20)(22,23)(26,27)(28,29)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;;;;;;s5s7s8;s11s12s13;s11s14s15;s12s14;s13s15;s16s17;s9s10;s21s22;s16;s17;s26;s26;s27;s27;s6s23;s26s27;s24s25;s24;s25s35;s23;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s37;s33;/rC:2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;3.0564,-3.6496,0;1.7656,-2.1083,0;3.3135,-5.4905,0;5.0455,-5.4921,0;3.3125,-6.4905,0;5.0446,-6.4921,0;-.013,-7.1064,0;1.7838,-7.9849,0;-.7974,-3.9472,0;-1.9058,-6.5617,0;-.3228,-5.8588,0;-.8675,.4975,0;.8675,.4975,0;4.18,-4.9913,0;.8854,-7.5457,0;-.9113,-6.6672,0;2.6821,-8.4242,0;-.7286,-4.9448,0;;4.178,-6.9913,0;3.6766,-8.5297,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;1.1236,-1.3417,0;0,2.0104,0;3.3685,-7.5783,0;4.9865,-7.5799,0;4.6766,-8.5306,0;-1.1236,-1.3417,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.821,-5.5768,0;3.1429,-5.0205,0;5.217,-5.0225,0;5.5378,-5.5794,0;3.141,-6.9601,0;2.8202,-6.4032,0;5.537,-6.4058,0;5.2151,-6.9622,0;-.2326,-7.5556,0;.2066,-6.6573,0;2.0034,-7.5357,0;1.5641,-8.4341,0;-.2986,-3.9128,0;-1.2962,-3.9816,0;-1.8714,-7.0605,0;-2.391,-6.6822,0;.092,-5.5796,0;.0242,-6.2188,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.5017,-4.6086,0;1.105,-7.0965,0;-1.0496,-7.1477,0;2.8204,-7.9437,0;-.2434,-4.8243,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.3221,2.3928,0;-.9521,-1.8113,0;.3221,2.3928,0;

Duplicates CHEMBL5186318_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186318_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186318_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186318_p7.sdf

Formula	C₃₂H₄₈NO₄
MW	510.74
InChIKey	WOFCAOCXTFITBU-JNWHOCKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.25
logP	6.9285
PSA	64.53
MR	151.344
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.05917
PM7_Total_Energy_ev	-5939.83338
PM7_Electronic_Energy_ev	-63657.35606
PM7_Dipole_Debye	32.22114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	-2.979
PM7_COSMO_Area_square_ang	505.31
PM7_COSMO_Volue_cubic_ang	653.67
PM7_Electron_Affinity_ev	2.979
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-6.939
PM7_Electronigativity_ev	6.939
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	6.079510227272727
OPENEYE_Name	4-[(4-dispiro[BLAH]ylphenyl)methyl]-2,2,6,6-tetramethyl-piperidin-1-ium-4-ol
SMILES	c1cc(ccc1C2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3)CC7(CC([NH2+]C(C7)(C)C)(C)C)O
Canonical_SMILES	OC1(Cc2ccc(cc2)[C@@H]2CC[C@]3(CC2)OO[C@@]2(O3)[C@@H]3C[C@@H]4C[C@H]2C[C@H](C3)C4)CC(C)(C)[NH2+]C(C1)(C)C
InChI	1/C32H47NO4/c1-28(2)19-30(34,20-29(3,4)33-28)18-21-5-7-24(8-6-21)25-9-11-31(12-10-25)35-32(37-36-31)26-14-22-13-23(16-26)17-27(32)15-22/h5-8,22-23,25-27,33-34H,9-20H2,1-4H3/p+1/fC32H48NO4/h33H/q+1
InChI_3D	1S/C32H47NO4/c1-28(2)19-30(34,20-29(3,4)33-28)18-21-5-7-24(8-6-21)25-9-11-31(12-10-25)35-32(37-36-31)26-14-22-13-23(16-26)17-27(32)15-22/h5-8,22-23,25-27,33-34H,9-20H2,1-4H3/p+1/t22-,23+,25-,26-,27+,31-,32-
AuxInfo	1/1/N:28,29,30,31,3,4,1,2,7,8,9,10,11,12,13,14,15,32,16,17,6,19,20,5,18,21,22,26,27,23,24,25,33,37,34,35,36/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(19,20)(22,23)(26,27)(28,29)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;;;;;;s5s7s8;s11s12s13;s11s14s15;s12s14;s13s15;s16s17;s9s10;s21s22;s16;s17;s26;s26;s27;s27;s6s23;s26s27;s24s25;s24;s25s35;s23;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s37;s33;/rC:2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;3.0564,-3.6496,0;1.7656,-2.1083,0;3.3135,-5.4905,0;5.0455,-5.4921,0;3.3125,-6.4905,0;5.0446,-6.4921,0;-.013,-7.1064,0;1.7838,-7.9849,0;-.7974,-3.9472,0;-1.9058,-6.5617,0;-.3228,-5.8588,0;-.8675,.4975,0;.8675,.4975,0;4.18,-4.9913,0;.8854,-7.5457,0;-.9113,-6.6672,0;2.6821,-8.4242,0;-.7286,-4.9448,0;;4.178,-6.9913,0;3.6766,-8.5297,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;1.1236,-1.3417,0;0,2.0104,0;3.3685,-7.5783,0;4.9865,-7.5799,0;4.6766,-8.5306,0;-1.1236,-1.3417,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.821,-5.5768,0;3.1429,-5.0205,0;5.217,-5.0225,0;5.5378,-5.5794,0;3.141,-6.9601,0;2.8202,-6.4032,0;5.537,-6.4058,0;5.2151,-6.9622,0;-.2326,-7.5556,0;.2066,-6.6573,0;2.0034,-7.5357,0;1.5641,-8.4341,0;-.2986,-3.9128,0;-1.2962,-3.9816,0;-1.8714,-7.0605,0;-2.391,-6.6822,0;.092,-5.5796,0;.0242,-6.2188,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.5017,-4.6086,0;1.105,-7.0965,0;-1.0496,-7.1477,0;2.8204,-7.9437,0;-.2434,-4.8243,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.3221,2.3928,0;-.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	CHEMBL5186318_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186318_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186318_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186318_p7.sdf