CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100596_p7 (624)

Formula C₃₃H₄₇N₂O₃

MW 519.75

InChIKey WUHUVZJYMLYIBB-LSYABTTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 3.83

logP 5.8895

PSA 66.41

MR 164.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.62105

PM7_Total_Energy_ev -5939.57365

PM7_Electronic_Energy_ev -62183.60165

PM7_Dipole_Debye 15.89269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -3.865

PM7_COSMO_Area_square_ang 563.78

PM7_COSMO_Volue_cubic_ang 687.21

PM7_Electron_Affinity_ev 3.865

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 7.738502073541609

OPENEYE_Name (2~{S})-2-cyclohexyl-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]acetate

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)[O-])C5CCCCC5

Canonical_SMILES OC(=O)[C@@H]([N@@H+]1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)C1CCCCC1

InChI 1/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/p+1/fC33H47N2O3/h34-35H/q+1

InChI_3D 1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/p+2/t29-,30+,31-/m0/s1

AuxInfo 1/1/N:2,1,14,5,6,3,4,15,16,32,9,10,29,7,8,17,18,31,19,20,21,22,30,24,23,12,11,26,27,25,33,13,28,34,35,36,37,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;s12;s27;s28;s29s31;s13s26;s21s22s30;s23s24s33;d13;s13;s28;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;s24;s25;s26;s27;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s34;s35;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-4.6207,6.0652,0;3.0497,-3.6417,0;-.8403,8.0334,0;-3.3772,11.1383,0;-3.6482,10.1757,0;-2.4095,11.3905,0;-2.9444,9.458,0;-1.7056,10.6729,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;-3.0464,5.3009,0;-1.9695,9.703,0;-2.255,4.6871,0;;2.4077,-2.875,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-.4071,8.9347,0;-.2763,7.2076,0;-1.1236,-1.3417,0;-6.879,7.1615,0;4.6615,-5.5663,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-3.4164,11.6368,0;-3.8748,11.1872,0;-4.0988,10.3923,0;-3.9393,9.7692,0;-1.9974,11.6737,0;-2.6172,11.8453,0;-3.3573,9.1761,0;-2.7393,9.002,0;-1.2537,10.4589,0;-1.4157,11.0802,0;-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;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-3.3102,4.8761,0;-1.4718,9.6555,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.336,7.9202,0;-.9521,-1.8113,0;.3221,2.3928,0;-1.2133,6.302,0;

Duplicates CHEMBL100596_p7;CHEMBL322603_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p7.sdf

Formula	C₃₃H₄₇N₂O₃
MW	519.75
InChIKey	WUHUVZJYMLYIBB-LSYABTTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	3.83
logP	5.8895
PSA	66.41
MR	164.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.62105
PM7_Total_Energy_ev	-5939.57365
PM7_Electronic_Energy_ev	-62183.60165
PM7_Dipole_Debye	15.89269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-3.865
PM7_COSMO_Area_square_ang	563.78
PM7_COSMO_Volue_cubic_ang	687.21
PM7_Electron_Affinity_ev	3.865
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	7.738502073541609
OPENEYE_Name	(2~{S})-2-cyclohexyl-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]acetate
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)[O-])C5CCCCC5
Canonical_SMILES	OC(=O)[C@@H]([N@@H+]1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)C1CCCCC1
InChI	1/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/p+1/fC33H47N2O3/h34-35H/q+1
InChI_3D	1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/p+2/t29-,30+,31-/m0/s1
AuxInfo	1/1/N:2,1,14,5,6,3,4,15,16,32,9,10,29,7,8,17,18,31,19,20,21,22,30,24,23,12,11,26,27,25,33,13,28,34,35,36,37,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;s12;s27;s28;s29s31;s13s26;s21s22s30;s23s24s33;d13;s13;s28;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;s24;s25;s26;s27;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s34;s35;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-4.6207,6.0652,0;3.0497,-3.6417,0;-.8403,8.0334,0;-3.3772,11.1383,0;-3.6482,10.1757,0;-2.4095,11.3905,0;-2.9444,9.458,0;-1.7056,10.6729,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;-3.0464,5.3009,0;-1.9695,9.703,0;-2.255,4.6871,0;;2.4077,-2.875,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-.4071,8.9347,0;-.2763,7.2076,0;-1.1236,-1.3417,0;-6.879,7.1615,0;4.6615,-5.5663,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-3.4164,11.6368,0;-3.8748,11.1872,0;-4.0988,10.3923,0;-3.9393,9.7692,0;-1.9974,11.6737,0;-2.6172,11.8453,0;-3.3573,9.1761,0;-2.7393,9.002,0;-1.2537,10.4589,0;-1.4157,11.0802,0;-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;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-3.3102,4.8761,0;-1.4718,9.6555,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.336,7.9202,0;-.9521,-1.8113,0;.3221,2.3928,0;-1.2133,6.302,0;
Duplicates	CHEMBL100596_p7;CHEMBL322603_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p7.sdf