CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102674_p0 (2809)

Formula C₂₇H₃₆N₂O₃

MW 436.59

InChIKey CTJKYRODXZKJFT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 0.74

logP 3.5122

PSA 64.01

MR 135.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.37078

PM7_Total_Energy_ev -5060.75637

PM7_Electronic_Energy_ev -46238.2498

PM7_Dipole_Debye 4.04337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 488.13

PM7_COSMO_Volue_cubic_ang 567.25

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.0188436342202762

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

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

Canonical_SMILES OC(=O)CN1C[C@@H]([C@H](C1)CN1CC[C@](CC1)(O)CCCc1ccccc1)c1ccccc1

InChI 1/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/f/h30H

InChI_3D 1S/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/t24-,25+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,27,9,10,23,7,8,26,14,15,16,17,25,19,18,24,12,11,21,20,13,22,29,28,30,31,32/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)(30,31)/F:2,1,5,6,3,4,27,9,10,23,7,8,26,14,15,16,17,25,19,18,24,12,11,21,20,13,22,29,28,31,30,32/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;s12;s13;s21;s22;s23s26;s18s19s24;s16s17s25;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;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/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;3.3585,5.9951,0;-.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;;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;1.4035,5.5731,0;0,2.0104,0;4.0299,5.2541,0;3.6645,6.9471,0;-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;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;4.1532,7.0526,0;-.9521,-1.8113,0;

Duplicates CHEMBL102674_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p0.sdf

Formula	C₂₇H₃₆N₂O₃
MW	436.59
InChIKey	CTJKYRODXZKJFT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	0.74
logP	3.5122
PSA	64.01
MR	135.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.37078
PM7_Total_Energy_ev	-5060.75637
PM7_Electronic_Energy_ev	-46238.2498
PM7_Dipole_Debye	4.04337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	488.13
PM7_COSMO_Volue_cubic_ang	567.25
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.0188436342202762
OPENEYE_Name	2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetic acid
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)CC(=O)O
Canonical_SMILES	OC(=O)CN1C[C@@H]([C@H](C1)CN1CC[C@](CC1)(O)CCCc1ccccc1)c1ccccc1
InChI	1/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/f/h30H
InChI_3D	1S/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/t24-,25+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,27,9,10,23,7,8,26,14,15,16,17,25,19,18,24,12,11,21,20,13,22,29,28,30,31,32/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)(30,31)/F:2,1,5,6,3,4,27,9,10,23,7,8,26,14,15,16,17,25,19,18,24,12,11,21,20,13,22,29,28,31,30,32/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;s12;s13;s21;s22;s23s26;s18s19s24;s16s17s25;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;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/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;3.3585,5.9951,0;-.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;;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;1.4035,5.5731,0;0,2.0104,0;4.0299,5.2541,0;3.6645,6.9471,0;-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;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;4.1532,7.0526,0;-.9521,-1.8113,0;
Duplicates	CHEMBL102674_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p0.sdf