CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102675_p0 (2811)

Formula C₂₈H₃₈N₂O₃

MW 450.62

InChIKey ZTXWLTCCHFRZOL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

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 0

XLogP3 0

XLogP 1.27

logP 3.9007

PSA 64.01

MR 140.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.69057

PM7_Total_Energy_ev -5210.70422

PM7_Electronic_Energy_ev -48737.1896

PM7_Dipole_Debye 4.43732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 500.88

PM7_COSMO_Volue_cubic_ang 592.61

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -4.2625

PM7_Electronigativity_ev 4.2625

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 2.0069486634264884

OPENEYE_Name (2~{R})-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]propanoic acid

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)O)C

Canonical_SMILES C[C@@H](N1C[C@@H]([C@H](C1)CN1CC[C@](CC1)(O)CCCc1ccccc1)c1ccccc1)C(=O)O

InChI 1/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/t22-,25+,26-/m1/s1

AuxInfo 1/1/N:23,2,1,5,6,3,4,27,9,10,24,7,8,26,14,15,16,17,25,19,18,28,12,11,21,20,13,22,29,30,31,32,33/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)(31,32)/F:23,2,1,5,6,3,4,27,9,10,24,7,8,26,14,15,16,17,25,19,18,28,12,11,21,20,13,22,29,30,32,31,33/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;;s12;s21;s22;s24s26;s13s23;s16s17s25;s18s19s28;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/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;-4.0916,6.1533,0;-.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;0,4.7604,0;;-3.3251,4.9649,0;2.4077,-2.875,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-3.1141,5.9424,0;0,2.0104,0;-1.4035,5.5731,0;-4.763,5.4123,0;-4.3976,7.1054,0;-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;4.2136,-3.0048,0;-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;.4972,4.7077,0;-3.8138,5.0704,0;-2.8363,4.8594,0;-3.4306,4.4761,0;2.0243,-3.196,0;2.791,-2.554,0;.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;-3.0086,6.4311,0;-4.8864,7.2108,0;-.9521,-1.8113,0;

Duplicates CHEMBL102675_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p0.sdf

Formula	C₂₈H₃₈N₂O₃
MW	450.62
InChIKey	ZTXWLTCCHFRZOL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
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	0
XLogP3	0
XLogP	1.27
logP	3.9007
PSA	64.01
MR	140.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.69057
PM7_Total_Energy_ev	-5210.70422
PM7_Electronic_Energy_ev	-48737.1896
PM7_Dipole_Debye	4.43732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	500.88
PM7_COSMO_Volue_cubic_ang	592.61
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-4.2625
PM7_Electronigativity_ev	4.2625
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	2.0069486634264884
OPENEYE_Name	(2~{R})-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]propanoic acid
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)O)C
Canonical_SMILES	C[C@@H](N1C[C@@H]([C@H](C1)CN1CC[C@](CC1)(O)CCCc1ccccc1)c1ccccc1)C(=O)O
InChI	1/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H38N2O3/c1-22(27(31)32)30-20-25(26(21-30)24-12-6-3-7-13-24)19-29-17-15-28(33,16-18-29)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,22,25-26,33H,8,11,14-21H2,1H3,(H,31,32)/t22-,25+,26-/m1/s1
AuxInfo	1/1/N:23,2,1,5,6,3,4,27,9,10,24,7,8,26,14,15,16,17,25,19,18,28,12,11,21,20,13,22,29,30,31,32,33/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)(31,32)/F:23,2,1,5,6,3,4,27,9,10,24,7,8,26,14,15,16,17,25,19,18,28,12,11,21,20,13,22,29,30,32,31,33/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;;s12;s21;s22;s24s26;s13s23;s16s17s25;s18s19s28;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/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;-4.0916,6.1533,0;-.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;0,4.7604,0;;-3.3251,4.9649,0;2.4077,-2.875,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-3.1141,5.9424,0;0,2.0104,0;-1.4035,5.5731,0;-4.763,5.4123,0;-4.3976,7.1054,0;-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;4.2136,-3.0048,0;-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;.4972,4.7077,0;-3.8138,5.0704,0;-2.8363,4.8594,0;-3.4306,4.4761,0;2.0243,-3.196,0;2.791,-2.554,0;.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;-3.0086,6.4311,0;-4.8864,7.2108,0;-.9521,-1.8113,0;
Duplicates	CHEMBL102675_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102675_p0.sdf