CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100596_p0 (623)

Formula C₃₃H₄₆N₂O₃

MW 518.74

InChIKey WUHUVZJYMLYIBB-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 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 1

XLogP3 0

XLogP 3.12

logP 5.4611

PSA 64.01

MR 162.287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.89615

PM7_Total_Energy_ev -5933.29201

PM7_Electronic_Energy_ev -61579.90624

PM7_Dipole_Debye 3.96842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev 0.235

PM7_COSMO_Area_square_ang 565.86

PM7_COSMO_Volue_cubic_ang 683.45

PM7_Electron_Affinity_ev -0.235

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.005927984114554

OPENEYE_Name (2~{S})-2-cyclohexyl-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)C(C(=O)O)C5CCCCC5

Canonical_SMILES OC(=O)[C@@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@](CC1)(O)CCCc1ccccc1)C1CCCCC1

InChI 1/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/f/h36H

InChI_3D 1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31-/m0/s1

AuxInfo 1/1/N:2,1,14,5,6,3,4,15,16,32,9,10,29,7,8,17,18,31,19,20,21,22,30,24,23,12,11,26,27,25,33,13,28,34,35,36,37,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(36,37)/F:2,1,14,5,6,3,4,15,16,32,9,10,29,7,8,17,18,31,19,20,21,22,30,24,23,12,11,26,27,25,33,13,28,34,35,37,36,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;s12;s27;s28;s29s31;s13s26;s21s22s30;s23s24s33;d13;s13;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;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;3.3251,4.9649,0;6.0543,7.9021,0;5.0637,8.0391,0;6.4364,6.9779,0;4.4489,7.2438,0;5.8215,6.1826,0;-.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;4.8247,6.3116,0;0,4.7604,0;;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;2.584,4.2934,0;4.2771,4.6588,0;-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;6.5428,8.009,0;6.0348,8.4017,0;5.2167,8.5151,0;4.6213,8.272,0;6.7732,6.6084,0;6.8585,7.2458,0;4.1132,7.6143,0;4.0252,6.9784,0;5.6713,5.7057,0;6.2647,5.951,0;-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;4.8457,5.812,0;-.4972,4.7077,0;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;4.3826,4.1701,0;-.9521,-1.8113,0;

Duplicates CHEMBL100596_p0;CHEMBL322603_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p0.sdf

Formula	C₃₃H₄₆N₂O₃
MW	518.74
InChIKey	WUHUVZJYMLYIBB-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	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	1
XLogP3	0
XLogP	3.12
logP	5.4611
PSA	64.01
MR	162.287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.89615
PM7_Total_Energy_ev	-5933.29201
PM7_Electronic_Energy_ev	-61579.90624
PM7_Dipole_Debye	3.96842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	0.235
PM7_COSMO_Area_square_ang	565.86
PM7_COSMO_Volue_cubic_ang	683.45
PM7_Electron_Affinity_ev	-0.235
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.005927984114554
OPENEYE_Name	(2~{S})-2-cyclohexyl-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)C(C(=O)O)C5CCCCC5
Canonical_SMILES	OC(=O)[C@@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@](CC1)(O)CCCc1ccccc1)C1CCCCC1
InChI	1/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/f/h36H
InChI_3D	1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31-/m0/s1
AuxInfo	1/1/N:2,1,14,5,6,3,4,15,16,32,9,10,29,7,8,17,18,31,19,20,21,22,30,24,23,12,11,26,27,25,33,13,28,34,35,36,37,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(36,37)/F:2,1,14,5,6,3,4,15,16,32,9,10,29,7,8,17,18,31,19,20,21,22,30,24,23,12,11,26,27,25,33,13,28,34,35,37,36,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;s12;s27;s28;s29s31;s13s26;s21s22s30;s23s24s33;d13;s13;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;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;3.3251,4.9649,0;6.0543,7.9021,0;5.0637,8.0391,0;6.4364,6.9779,0;4.4489,7.2438,0;5.8215,6.1826,0;-.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;4.8247,6.3116,0;0,4.7604,0;;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;2.584,4.2934,0;4.2771,4.6588,0;-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;6.5428,8.009,0;6.0348,8.4017,0;5.2167,8.5151,0;4.6213,8.272,0;6.7732,6.6084,0;6.8585,7.2458,0;4.1132,7.6143,0;4.0252,6.9784,0;5.6713,5.7057,0;6.2647,5.951,0;-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;4.8457,5.812,0;-.4972,4.7077,0;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;4.3826,4.1701,0;-.9521,-1.8113,0;
Duplicates	CHEMBL100596_p0;CHEMBL322603_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100596_p0.sdf