CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100902_s0_p0 (951)

Formula C₃₀H₃₂F₃NO₃

MW 511.59

InChIKey NMHBRYQBDQAZRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 6.566

PSA 38.77

MR 141.622

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.10936

PM7_Total_Energy_ev -6584.62827

PM7_Electronic_Energy_ev -58624.25318

PM7_Dipole_Debye 5.58916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 511.88

PM7_COSMO_Volue_cubic_ang 624.87

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.6781298152873982

OPENEYE_Name 1-[4-[3-[4-[(~{R})-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(c(c4)F)F

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)[C@@H](c1ccc(c(c1)F)F)c1ccc(cc1)F)C(=O)C

InChI 1/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3

InChI_3D 1S/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3/t30-/m0/s1

AuxInfo 1/0/N:25,26,27,2,3,4,1,6,7,8,5,20,21,28,22,23,29,10,9,19,12,24,11,13,16,17,18,14,15,30,35,36,37,31,32,33,34/E:(4,5)(8,9)(12,13)(15,16)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;s1d9;s2d3;s4d10;s5;s9d14;s6d7;s8;s10d17;s11;;;s20;s21;s20s21;s19;;;s27;s27;s12s13s24;s22s23s28;d19;s15s26;s14s29;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9056,-3.6232,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5443,-4.3927,0;1.738,8.0104,0;3.2375,-2.5112,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;3.5347,-4.2205,0;3.8863,-3.2789,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.1733,-4.99,0;4.8715,-3.1076,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.413,-3.7089,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.3715,-4.8619,0;1.7409,8.5104,0;3.4083,-2.0412,0;-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;-.321,-.3833,0;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL100902_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p0.sdf

Formula	C₃₀H₃₂F₃NO₃
MW	511.59
InChIKey	NMHBRYQBDQAZRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	6.566
PSA	38.77
MR	141.622
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.10936
PM7_Total_Energy_ev	-6584.62827
PM7_Electronic_Energy_ev	-58624.25318
PM7_Dipole_Debye	5.58916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	511.88
PM7_COSMO_Volue_cubic_ang	624.87
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.6781298152873982
OPENEYE_Name	1-[4-[3-[4-[(~{R})-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(c(c4)F)F
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)[C@@H](c1ccc(c(c1)F)F)c1ccc(cc1)F)C(=O)C
InChI	1/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3
InChI_3D	1S/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3/t30-/m0/s1
AuxInfo	1/0/N:25,26,27,2,3,4,1,6,7,8,5,20,21,28,22,23,29,10,9,19,12,24,11,13,16,17,18,14,15,30,35,36,37,31,32,33,34/E:(4,5)(8,9)(12,13)(15,16)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;s1d9;s2d3;s4d10;s5;s9d14;s6d7;s8;s10d17;s11;;;s20;s21;s20s21;s19;;;s27;s27;s12s13s24;s22s23s28;d19;s15s26;s14s29;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9056,-3.6232,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5443,-4.3927,0;1.738,8.0104,0;3.2375,-2.5112,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;3.5347,-4.2205,0;3.8863,-3.2789,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.1733,-4.99,0;4.8715,-3.1076,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.413,-3.7089,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.3715,-4.8619,0;1.7409,8.5104,0;3.4083,-2.0412,0;-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;-.321,-.3833,0;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL100902_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p0.sdf