CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103268_p0 (3371)

Formula C₃₃H₄₆N₂O₃

MW 518.74

InChIKey RPFXOBKYZGYLDY-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 5.7061

PSA 64.01

MR 162.667

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.09918

PM7_Total_Energy_ev -5933.49942

PM7_Electronic_Energy_ev -60556.27683

PM7_Dipole_Debye 3.12394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 565.75

PM7_COSMO_Volue_cubic_ang 680.38

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.652087442806304

OPENEYE_Name 2-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-hydroxy-4-piperidyl]propyl]benzoic acid

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4C(=O)O)O)CC5CCCCC5

Canonical_SMILES OC(=O)c1ccccc1CCC[C@]1(O)CCN(CC1)C[C@H]1CN(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)/f/h36H

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)/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:14,1,15,16,3,4,5,2,33,17,18,7,8,9,29,6,32,19,20,21,22,30,31,24,23,26,12,11,27,10,25,13,28,34,35,37,36,38/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;/rC:-1.7388,9.1752,0;4.3405,-5.183,0;-.744,9.0734,0;-2.3291,8.3679,0;3.356,-5.3585,0;4.6862,-4.2446,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-.9214,7.3385,0;3.0497,-3.6417,0;4.3865,-2.5356,0;5.8678,5.2116,0;5.0219,4.6782,0;5.8346,6.2111,0;4.1338,5.1491,0;4.9465,6.6819,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;4.0916,6.1533,0;0,4.7604,0;;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;1.4035,5.5731,0;5.3719,-2.3658,0;3.7467,-1.767,0;-1.1236,-1.3417,0;-1.9421,9.632,0;4.6615,-5.5663,0;-.4506,9.4783,0;-2.8262,8.421,0;3.1852,-5.8285,0;5.1788,-4.1589,0;.1622,8.1042,0;-2.2155,7.046,0;2.2184,-4.6757,0;6.3568,5.3156,0;6.0561,4.7484,0;5.3576,4.3077,0;4.7149,4.2835,0;5.989,6.6866,0;6.3297,6.1411,0;3.9807,4.6731,0;3.6383,5.2161,0;4.613,7.0544,0;5.2546,7.0757,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;3.9046,6.6171,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;2.4865,5.2954,0;2.2755,6.2729,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.9195,-1.2979,0;-.9521,-1.8113,0;

Duplicates CHEMBL103268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p0.sdf

Formula	C₃₃H₄₆N₂O₃
MW	518.74
InChIKey	RPFXOBKYZGYLDY-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	5.7061
PSA	64.01
MR	162.667
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.09918
PM7_Total_Energy_ev	-5933.49942
PM7_Electronic_Energy_ev	-60556.27683
PM7_Dipole_Debye	3.12394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	565.75
PM7_COSMO_Volue_cubic_ang	680.38
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.652087442806304
OPENEYE_Name	2-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-hydroxy-4-piperidyl]propyl]benzoic acid
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4C(=O)O)O)CC5CCCCC5
Canonical_SMILES	OC(=O)c1ccccc1CCC[C@]1(O)CCN(CC1)C[C@H]1CN(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)/f/h36H
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)/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:14,1,15,16,3,4,5,2,33,17,18,7,8,9,29,6,32,19,20,21,22,30,31,24,23,26,12,11,27,10,25,13,28,34,35,37,36,38/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;/rC:-1.7388,9.1752,0;4.3405,-5.183,0;-.744,9.0734,0;-2.3291,8.3679,0;3.356,-5.3585,0;4.6862,-4.2446,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-.9214,7.3385,0;3.0497,-3.6417,0;4.3865,-2.5356,0;5.8678,5.2116,0;5.0219,4.6782,0;5.8346,6.2111,0;4.1338,5.1491,0;4.9465,6.6819,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;4.0916,6.1533,0;0,4.7604,0;;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;1.4035,5.5731,0;5.3719,-2.3658,0;3.7467,-1.767,0;-1.1236,-1.3417,0;-1.9421,9.632,0;4.6615,-5.5663,0;-.4506,9.4783,0;-2.8262,8.421,0;3.1852,-5.8285,0;5.1788,-4.1589,0;.1622,8.1042,0;-2.2155,7.046,0;2.2184,-4.6757,0;6.3568,5.3156,0;6.0561,4.7484,0;5.3576,4.3077,0;4.7149,4.2835,0;5.989,6.6866,0;6.3297,6.1411,0;3.9807,4.6731,0;3.6383,5.2161,0;4.613,7.0544,0;5.2546,7.0757,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;3.9046,6.6171,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;2.4865,5.2954,0;2.2755,6.2729,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.9195,-1.2979,0;-.9521,-1.8113,0;
Duplicates	CHEMBL103268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103268_p0.sdf