CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102826_p0 (2940)

Formula C₃₃H₄₆N₂O₂

MW 502.74

InChIKey SUKMVMFONPSNRM-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 6.3462

PSA 43.78

MR 161.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.11887

PM7_Total_Energy_ev -5637.90792

PM7_Electronic_Energy_ev -58151.78105

PM7_Dipole_Debye 2.73854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev 0.263

PM7_COSMO_Area_square_ang 559.16

PM7_COSMO_Volue_cubic_ang 671.23

PM7_Electron_Affinity_ev -0.263

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 1.9964294715221493

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

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)CCCc4ccccc4)C(C(=O)O)C5CCCCC5

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

InChI 1/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/f/h36H

InChI_3D 1S/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/t30-,31+,32+/m0/s1

AuxInfo 1/1/N:2,1,14,5,6,3,4,15,16,32,9,10,29,30,7,8,17,18,19,20,21,22,31,24,23,12,27,11,26,28,25,33,13,34,35,36,37/E:(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)(19,20)(21,22)(36,37)/F:2,1,14,5,6,3,4,15,16,32,9,10,29,30,7,8,17,18,19,20,21,22,31,24,23,12,27,11,26,28,25,33,13,34,35,37,36/E:(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)(19,20)(21,22)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s19s20;s24s25;s12;s27;s28;s29s30;s13s26;s21s22s31;s23s24s33;d13;s13;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;/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;1.1236,-1.3417,0;0,3.0104,0;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;-1.9421,9.632,0;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;-.321,-.3833,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.0086,6.4311,0;4.3826,4.1701,0;

Duplicates CHEMBL102826_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102826_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102826_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102826_p0.sdf

Formula	C₃₃H₄₆N₂O₂
MW	502.74
InChIKey	SUKMVMFONPSNRM-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	6.3462
PSA	43.78
MR	161.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.11887
PM7_Total_Energy_ev	-5637.90792
PM7_Electronic_Energy_ev	-58151.78105
PM7_Dipole_Debye	2.73854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	0.263
PM7_COSMO_Area_square_ang	559.16
PM7_COSMO_Volue_cubic_ang	671.23
PM7_Electron_Affinity_ev	-0.263
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	1.9964294715221493
OPENEYE_Name	(2~{R})-2-cyclohexyl-2-[(1~{S},3~{S},4~{S})-3-phenyl-4-[[4-(3-phenylpropyl)-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)CCCc4ccccc4)C(C(=O)O)C5CCCCC5
Canonical_SMILES	OC(=O)[C@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@H](CC1)CCCc1ccccc1)C1CCCCC1
InChI	1/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/f/h36H
InChI_3D	1S/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/t30-,31+,32+/m0/s1
AuxInfo	1/1/N:2,1,14,5,6,3,4,15,16,32,9,10,29,30,7,8,17,18,19,20,21,22,31,24,23,12,27,11,26,28,25,33,13,34,35,36,37/E:(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)(19,20)(21,22)(36,37)/F:2,1,14,5,6,3,4,15,16,32,9,10,29,30,7,8,17,18,19,20,21,22,31,24,23,12,27,11,26,28,25,33,13,34,35,37,36/E:(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)(19,20)(21,22)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s19s20;s24s25;s12;s27;s28;s29s30;s13s26;s21s22s31;s23s24s33;d13;s13;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;/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;1.1236,-1.3417,0;0,3.0104,0;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;-1.9421,9.632,0;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;-.321,-.3833,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.0086,6.4311,0;4.3826,4.1701,0;
Duplicates	CHEMBL102826_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102826_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102826_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102826_p0.sdf