CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103343_p0 (3450)

Formula C₃₃H₄₈N₂O₂

MW 504.75

InChIKey RNBWEUULKWTMAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 5.3688

PSA 46.94

MR 161.677

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.75921

PM7_Total_Energy_ev -5664.70641

PM7_Electronic_Energy_ev -59357.89668

PM7_Dipole_Debye 1.91729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 563.13

PM7_COSMO_Volue_cubic_ang 679.88

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.1145

PM7_Electronigativity_ev 4.1145

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 1.9217970541491656

OPENEYE_Name 1-[[(1~{S},3~{S},4~{S})-1-[(1~{R})-1-cyclohexyl-2-hydroxy-ethyl]-4-phenyl-pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

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

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

InChI 1/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2

InChI_3D 1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32-/m0/s1

AuxInfo 1/0/N:2,1,13,5,6,3,4,14,15,31,9,10,28,7,8,16,17,30,18,19,20,21,29,23,22,32,12,11,25,26,24,33,27,34,35,37,36/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;;;s11s22;s16s17;s23s24;s18s19;s12;s26;s27;s28s30;;s25s32;s20s21s29;s22s23s33;s27;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;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;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;3.3251,4.9649,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;-1.1236,-1.3417,0;3.5361,3.9874,0;-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;3.8138,5.0704,0;2.8363,4.8594,0;3.0086,6.4311,0;-.9521,-1.8113,0;4.0121,3.8344,0;

Duplicates CHEMBL103343_p0;CHEMBL103813_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p0.sdf

Formula	C₃₃H₄₈N₂O₂
MW	504.75
InChIKey	RNBWEUULKWTMAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	5.3688
PSA	46.94
MR	161.677
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.75921
PM7_Total_Energy_ev	-5664.70641
PM7_Electronic_Energy_ev	-59357.89668
PM7_Dipole_Debye	1.91729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	563.13
PM7_COSMO_Volue_cubic_ang	679.88
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.1145
PM7_Electronigativity_ev	4.1145
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	1.9217970541491656
OPENEYE_Name	1-[[(1~{S},3~{S},4~{S})-1-[(1~{R})-1-cyclohexyl-2-hydroxy-ethyl]-4-phenyl-pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)C(C5CCCCC5)CO
Canonical_SMILES	OC[C@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@](CC1)(O)CCCc1ccccc1)C1CCCCC1
InChI	1/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2
InChI_3D	1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32-/m0/s1
AuxInfo	1/0/N:2,1,13,5,6,3,4,14,15,31,9,10,28,7,8,16,17,30,18,19,20,21,29,23,22,32,12,11,25,26,24,33,27,34,35,37,36/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;;;s11s22;s16s17;s23s24;s18s19;s12;s26;s27;s28s30;;s25s32;s20s21s29;s22s23s33;s27;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s36;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;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;3.3251,4.9649,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;-1.1236,-1.3417,0;3.5361,3.9874,0;-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;3.8138,5.0704,0;2.8363,4.8594,0;3.0086,6.4311,0;-.9521,-1.8113,0;4.0121,3.8344,0;
Duplicates	CHEMBL103343_p0;CHEMBL103813_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103343_p0.sdf