CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103782_p0 (3892)

Formula C₃₀H₃₉FN₂O₂

MW 478.65

InChIKey VOLDNXUFIUKWPL-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.17

logP 5.63

PSA 43.78

MR 146.624

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.04556

PM7_Total_Energy_ev -5640.15381

PM7_Electronic_Energy_ev -55075.22087

PM7_Dipole_Debye 5.19662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 485.15

PM7_COSMO_Volue_cubic_ang 617.29

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.273900615579335

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

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)c4ccc(cc4)F)C(C(=O)O)C5CCCCC5

Canonical_SMILES OC(=O)[C@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@H](CC1)c1ccc(cc1)F)C1CCCCC1

InChI 1/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/f/h34H

InChI_3D 1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1

AuxInfo 1/1/N:1,14,2,3,15,16,4,5,17,18,6,7,8,9,19,20,21,22,29,24,23,11,25,10,27,28,12,26,30,13,35,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(34,35)/F:1,14,2,3,15,16,4,5,17,18,6,7,8,9,19,20,21,22,29,24,23,11,25,10,27,28,12,26,30,13,35,31,32,34,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14;s15;s16;;;s19;s20;;;s11s19s20;s10s23;s17s18;s24s26;s28;s13s27;s21s22s29;s23s24s30;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s34;/rC:-1.7388,9.1752,0;-.744,9.0734,0;-2.3291,8.3679,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-.9214,7.3385,0;1.1236,-1.3417,0;2.4144,-2.883,0;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;0,3.0104,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;2.584,4.2934,0;4.2771,4.6588,0;3.0564,-3.6496,0;-1.9421,9.632,0;-.4506,9.4783,0;-2.8262,8.421,0;.1622,8.1042,0;-2.2155,7.046,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;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;-.321,-.3833,0;-.6852,5.5848,0;4.8457,5.812,0;-.4972,4.7077,0;.5,3.0104,0;-.5,3.0104,0;3.0086,6.4311,0;4.3826,4.1701,0;

Duplicates CHEMBL103782_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p0.sdf

Formula	C₃₀H₃₉FN₂O₂
MW	478.65
InChIKey	VOLDNXUFIUKWPL-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.17
logP	5.63
PSA	43.78
MR	146.624
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.04556
PM7_Total_Energy_ev	-5640.15381
PM7_Electronic_Energy_ev	-55075.22087
PM7_Dipole_Debye	5.19662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	485.15
PM7_COSMO_Volue_cubic_ang	617.29
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.273900615579335
OPENEYE_Name	(2~{R})-2-cyclohexyl-2-[(1~{S},3~{S},4~{S})-3-[[4-(4-fluorophenyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetic acid
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)c4ccc(cc4)F)C(C(=O)O)C5CCCCC5
Canonical_SMILES	OC(=O)[C@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@H](CC1)c1ccc(cc1)F)C1CCCCC1
InChI	1/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/f/h34H
InChI_3D	1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1
AuxInfo	1/1/N:1,14,2,3,15,16,4,5,17,18,6,7,8,9,19,20,21,22,29,24,23,11,25,10,27,28,12,26,30,13,35,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(34,35)/F:1,14,2,3,15,16,4,5,17,18,6,7,8,9,19,20,21,22,29,24,23,11,25,10,27,28,12,26,30,13,35,31,32,34,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14;s15;s16;;;s19;s20;;;s11s19s20;s10s23;s17s18;s24s26;s28;s13s27;s21s22s29;s23s24s30;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s34;/rC:-1.7388,9.1752,0;-.744,9.0734,0;-2.3291,8.3679,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-.9214,7.3385,0;1.1236,-1.3417,0;2.4144,-2.883,0;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;0,3.0104,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;2.584,4.2934,0;4.2771,4.6588,0;3.0564,-3.6496,0;-1.9421,9.632,0;-.4506,9.4783,0;-2.8262,8.421,0;.1622,8.1042,0;-2.2155,7.046,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;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;-.321,-.3833,0;-.6852,5.5848,0;4.8457,5.812,0;-.4972,4.7077,0;.5,3.0104,0;-.5,3.0104,0;3.0086,6.4311,0;4.3826,4.1701,0;
Duplicates	CHEMBL103782_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p0.sdf