CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103268_p7 (3372)

Formula C₃₃H₄₇N₂O₃

MW 519.75

InChIKey RPFXOBKYZGYLDY-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 2

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 2

XLogP3 0

XLogP 6.3

logP 6.1345

PSA 66.41

MR 164.593

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.84234

PM7_Total_Energy_ev -5940.93922

PM7_Electronic_Energy_ev -68491.09593

PM7_Dipole_Debye 7.74328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.417

PM7_LUMO_Energy_ev -2.588

PM7_COSMO_Area_square_ang 503.98

PM7_COSMO_Volue_cubic_ang 670.84

PM7_Electron_Affinity_ev 2.588

PM7_Ionization_Energy_ev 11.417

PM7_Energy_Gap_ev 8.829

PM7_Global_Hardness_ev 4.4145

PM7_Global_Softness_ev 0.22652622041001247

PM7_Chemical_Potential_ev -7.0025

PM7_Electronigativity_ev 7.0025

PM7_Back_Donation_Energy_ev -1.103625

PM7_Electrophilicity_ev 5.553857316796919

OPENEYE_Name 2-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-1-ium-3-yl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]propyl]benzoate

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4C(=O)[O-])O)CC5CCCCC5

Canonical_SMILES OC(=O)c1ccccc1CCC[C@]1(O)CC[N@H+](CC1)C[C@H]1C[N@H+](C[C@@H]1c1ccccc1)CC1CCCCC1

InChI 1/C33H46N2O3/c36-32(37)30-16-8-7-14-27(30)15-9-17-33(38)18-20-34(21-19-33)23-29-24-35(22-26-10-3-1-4-11-26)25-31(29)28-12-5-2-6-13-28/h2,5-8,12-14,16,26,29,31,38H,1,3-4,9-11,15,17-25H2,(H,36,37)/p+1/fC33H47N2O3/h34-35H/q+1

InChI_3D 1S/C33H46N2O3/c36-32(37)30-16-8-7-14-27(30)15-9-17-33(38)18-20-34(21-19-33)23-29-24-35(22-26-10-3-1-4-11-26)25-31(29)28-12-5-2-6-13-28/h2,5-8,12-14,16,26,29,31,38H,1,3-4,9-11,15,17-25H2,(H,36,37)/p+2/t29-,31+/m0/s1

AuxInfo 1/1/N:14,1,15,16,3,4,5,2,33,17,18,7,8,9,29,6,32,19,20,21,22,30,31,24,23,26,12,11,27,10,25,13,28,34,35,36,37,38/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)(36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;s12;s26;s27;s28;s29s32;s21s22s31;s23s24s30;d13;s13;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;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;4.3865,-2.5356,0;-.794,11.3339,0;-.3811,10.423,0;-1.7886,11.4375,0;-.9689,9.6076,0;-2.3764,10.6221,0;-.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;-1.8374,7.958,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;-1.7053,6.2129,0;5.3719,-2.3658,0;3.7467,-1.767,0;-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;-.8303,11.8325,0;-.3094,11.4571,0;.0318,10.705,0;-.0321,10.065,0;-2.2386,11.6554,0;-1.6517,11.9184,0;-.5183,9.391,0;-1.103,9.1259,0;-2.791,10.3425,0;-2.7244,10.9811,0;-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;-2.4544,9.5811,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;-1.3388,7.9957,0;-2.336,7.9202,0;-.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;-.9521,-1.8113,0;.3221,2.3928,0;-1.2133,6.302,0;

Duplicates CHEMBL103268_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p7.sdf

Formula	C₃₃H₄₇N₂O₃
MW	519.75
InChIKey	RPFXOBKYZGYLDY-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	2
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	2
XLogP3	0
XLogP	6.3
logP	6.1345
PSA	66.41
MR	164.593
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.84234
PM7_Total_Energy_ev	-5940.93922
PM7_Electronic_Energy_ev	-68491.09593
PM7_Dipole_Debye	7.74328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.417
PM7_LUMO_Energy_ev	-2.588
PM7_COSMO_Area_square_ang	503.98
PM7_COSMO_Volue_cubic_ang	670.84
PM7_Electron_Affinity_ev	2.588
PM7_Ionization_Energy_ev	11.417
PM7_Energy_Gap_ev	8.829
PM7_Global_Hardness_ev	4.4145
PM7_Global_Softness_ev	0.22652622041001247
PM7_Chemical_Potential_ev	-7.0025
PM7_Electronigativity_ev	7.0025
PM7_Back_Donation_Energy_ev	-1.103625
PM7_Electrophilicity_ev	5.553857316796919
OPENEYE_Name	2-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-1-ium-3-yl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]propyl]benzoate
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4C(=O)[O-])O)CC5CCCCC5
Canonical_SMILES	OC(=O)c1ccccc1CCC[C@]1(O)CC[N@H+](CC1)C[C@H]1C[N@H+](C[C@@H]1c1ccccc1)CC1CCCCC1
InChI	1/C33H46N2O3/c36-32(37)30-16-8-7-14-27(30)15-9-17-33(38)18-20-34(21-19-33)23-29-24-35(22-26-10-3-1-4-11-26)25-31(29)28-12-5-2-6-13-28/h2,5-8,12-14,16,26,29,31,38H,1,3-4,9-11,15,17-25H2,(H,36,37)/p+1/fC33H47N2O3/h34-35H/q+1
InChI_3D	1S/C33H46N2O3/c36-32(37)30-16-8-7-14-27(30)15-9-17-33(38)18-20-34(21-19-33)23-29-24-35(22-26-10-3-1-4-11-26)25-31(29)28-12-5-2-6-13-28/h2,5-8,12-14,16,26,29,31,38H,1,3-4,9-11,15,17-25H2,(H,36,37)/p+2/t29-,31+/m0/s1
AuxInfo	1/1/N:14,1,15,16,3,4,5,2,33,17,18,7,8,9,29,6,32,19,20,21,22,30,31,24,23,26,12,11,27,10,25,13,28,34,35,36,37,38/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)(36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;s12;s26;s27;s28;s29s32;s21s22s31;s23s24s30;d13;s13;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;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;4.3865,-2.5356,0;-.794,11.3339,0;-.3811,10.423,0;-1.7886,11.4375,0;-.9689,9.6076,0;-2.3764,10.6221,0;-.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;-1.8374,7.958,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;-1.7053,6.2129,0;5.3719,-2.3658,0;3.7467,-1.767,0;-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;-.8303,11.8325,0;-.3094,11.4571,0;.0318,10.705,0;-.0321,10.065,0;-2.2386,11.6554,0;-1.6517,11.9184,0;-.5183,9.391,0;-1.103,9.1259,0;-2.791,10.3425,0;-2.7244,10.9811,0;-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;-2.4544,9.5811,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;-1.3388,7.9957,0;-2.336,7.9202,0;-.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;-.9521,-1.8113,0;.3221,2.3928,0;-1.2133,6.302,0;
Duplicates	CHEMBL103268_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p7.sdf