CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103343_p7 (3451)

Formula C₃₃H₅₀N₂O₂

MW 506.77

InChIKey RNBWEUULKWTMAR-QLGAMZPTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 87

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 5.7972

PSA 49.34

MR 163.602

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.26183

PM7_Total_Energy_ev -5677.46464

PM7_Electronic_Energy_ev -60398.56721

PM7_Dipole_Debye 17.39556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.466

PM7_LUMO_Energy_ev -5.982

PM7_COSMO_Area_square_ang 554.46

PM7_COSMO_Volue_cubic_ang 680.58

PM7_Electron_Affinity_ev 5.982

PM7_Ionization_Energy_ev 12.466

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev -9.224

PM7_Electronigativity_ev 9.224

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 13.121865515114127

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

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

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

InChI 1/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/p+2/fC33H50N2O2/h34-35H/q+2

InChI_3D 1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/p+2/t30-,31+,32-/m0/s1

AuxInfo 1/1/N:2,1,13,5,6,3,4,14,15,31,9,10,28,7,8,16,17,30,18,19,20,21,29,23,22,32,12,11,25,26,24,33,27,34,35,37,36/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;;;s11s22;s16s17;s23s24;s18s19;s12;s26;s27;s28s30;;s25s32;s20s21s29;s22s23s33;s27;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;s37;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;-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;-.8403,8.0334,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-1.1236,-1.3417,0;.1569,8.1089,0;-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;-.8025,7.5349,0;-.878,8.532,0;-2.336,7.9202,0;-.9521,-1.8113,0;.4389,7.696,0;.3221,2.3928,0;-1.2133,6.302,0;

Duplicates CHEMBL103343_p7;CHEMBL103813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p7.sdf

Formula	C₃₃H₅₀N₂O₂
MW	506.77
InChIKey	RNBWEUULKWTMAR-QLGAMZPTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	87
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	5.7972
PSA	49.34
MR	163.602
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.26183
PM7_Total_Energy_ev	-5677.46464
PM7_Electronic_Energy_ev	-60398.56721
PM7_Dipole_Debye	17.39556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.466
PM7_LUMO_Energy_ev	-5.982
PM7_COSMO_Area_square_ang	554.46
PM7_COSMO_Volue_cubic_ang	680.58
PM7_Electron_Affinity_ev	5.982
PM7_Ionization_Energy_ev	12.466
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	-9.224
PM7_Electronigativity_ev	9.224
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	13.121865515114127
OPENEYE_Name	1-[[(1~{S},3~{S},4~{S})-1-[(1~{R})-1-cyclohexyl-2-hydroxy-ethyl]-4-phenyl-pyrrolidin-1-ium-3-yl]methyl]-4-(3-phenylpropyl)piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)C(C5CCCCC5)CO
Canonical_SMILES	OC[C@H]([N@@H+]1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)C1CCCCC1
InChI	1/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/p+2/fC33H50N2O2/h34-35H/q+2
InChI_3D	1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/p+2/t30-,31+,32-/m0/s1
AuxInfo	1/1/N:2,1,13,5,6,3,4,14,15,31,9,10,28,7,8,16,17,30,18,19,20,21,29,23,22,32,12,11,25,26,24,33,27,34,35,37,36/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;;;s11s22;s16s17;s23s24;s18s19;s12;s26;s27;s28s30;;s25s32;s20s21s29;s22s23s33;s27;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;s37;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;-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;-.8403,8.0334,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-1.1236,-1.3417,0;.1569,8.1089,0;-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;-.8025,7.5349,0;-.878,8.532,0;-2.336,7.9202,0;-.9521,-1.8113,0;.4389,7.696,0;.3221,2.3928,0;-1.2133,6.302,0;
Duplicates	CHEMBL103343_p7;CHEMBL103813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p7.sdf