CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31664_p0 (9652)

Formula C₃₁H₄₁ClFNO₃

MW 530.12

InChIKey GUTXTARXLVFHDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.78

logP 8.0551

PSA 46.61

MR 153.676

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.48144

PM7_Total_Energy_ev -6166.88441

PM7_Electronic_Energy_ev -60109.85512

PM7_Dipole_Debye 4.4283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 545.58

PM7_COSMO_Volue_cubic_ang 686.46

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.828028539931406

OPENEYE_Name [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidyl] decanoate

SMILES c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)OC(=O)CCCCCCCCC)F

Canonical_SMILES CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccc(cc1)Cl

InChI 1/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3

InChI_3D 1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3

AuxInfo 1/0/N:20,23,26,28,30,29,27,25,24,21,22,1,2,3,4,7,8,5,6,15,16,31,17,18,9,10,12,11,13,14,19,37,36,32,33,34,35/E:(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s15;s16;s10s15s16;;s13;s14;s20;s21;s22;s23;s25;s26;s27;s28s29;s24;s17s18s31;d13;d14;s14s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.1081,-1.1661,0;.7779,-2.2801,0;1.7337,8.013,0;2.6012,6.5105,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.866,6.5104,0;1.1236,-1.3417,0;2.6071,7.5156,0;2.4144,-2.883,0;0,6.0104,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.887,-8.069,0;0,5.0104,0;-2.7506,-1.9356,0;-7.2449,-7.3023,0;0,4.0104,0;-3.3926,-2.7023,0;-6.6029,-6.5356,0;-4.0347,-3.469,0;-5.9608,-5.769,0;-4.6767,-4.2356,0;-5.3188,-5.0023,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;3.4731,8.0156,0;3.0564,-3.6496,0;.4297,7.7598,0;1.7299,5.5079,0;2.2789,-.6962,0;.2853,-2.3657,0;1.7322,8.513,0;3.0334,6.2592,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-8.2703,-7.7479,0;-7.5036,-8.39,0;-8.208,-8.4523,0;.5,5.0104,0;-.5,5.0104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-7.6283,-6.9813,0;-6.8616,-7.6233,0;.5,4.0104,0;-.5,4.0104,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-6.9862,-6.2146,0;-6.2195,-6.8567,0;-3.6514,-3.79,0;-4.418,-3.1479,0;-6.3442,-5.4479,0;-5.5775,-6.09,0;-4.2934,-4.5567,0;-5.0601,-3.9146,0;-5.7021,-4.6813,0;-4.9355,-5.3233,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI31664_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p0.sdf

Formula	C₃₁H₄₁ClFNO₃
MW	530.12
InChIKey	GUTXTARXLVFHDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.78
logP	8.0551
PSA	46.61
MR	153.676
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.48144
PM7_Total_Energy_ev	-6166.88441
PM7_Electronic_Energy_ev	-60109.85512
PM7_Dipole_Debye	4.4283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	545.58
PM7_COSMO_Volue_cubic_ang	686.46
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.828028539931406
OPENEYE_Name	[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidyl] decanoate
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)OC(=O)CCCCCCCCC)F
Canonical_SMILES	CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccc(cc1)Cl
InChI	1/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
InChI_3D	1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
AuxInfo	1/0/N:20,23,26,28,30,29,27,25,24,21,22,1,2,3,4,7,8,5,6,15,16,31,17,18,9,10,12,11,13,14,19,37,36,32,33,34,35/E:(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;s15;s16;s10s15s16;;s13;s14;s20;s21;s22;s23;s25;s26;s27;s28s29;s24;s17s18s31;d13;d14;s14s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.1081,-1.1661,0;.7779,-2.2801,0;1.7337,8.013,0;2.6012,6.5105,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.866,6.5104,0;1.1236,-1.3417,0;2.6071,7.5156,0;2.4144,-2.883,0;0,6.0104,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.887,-8.069,0;0,5.0104,0;-2.7506,-1.9356,0;-7.2449,-7.3023,0;0,4.0104,0;-3.3926,-2.7023,0;-6.6029,-6.5356,0;-4.0347,-3.469,0;-5.9608,-5.769,0;-4.6767,-4.2356,0;-5.3188,-5.0023,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;3.4731,8.0156,0;3.0564,-3.6496,0;.4297,7.7598,0;1.7299,5.5079,0;2.2789,-.6962,0;.2853,-2.3657,0;1.7322,8.513,0;3.0334,6.2592,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-8.2703,-7.7479,0;-7.5036,-8.39,0;-8.208,-8.4523,0;.5,5.0104,0;-.5,5.0104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-7.6283,-6.9813,0;-6.8616,-7.6233,0;.5,4.0104,0;-.5,4.0104,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-6.9862,-6.2146,0;-6.2195,-6.8567,0;-3.6514,-3.79,0;-4.418,-3.1479,0;-6.3442,-5.4479,0;-5.5775,-6.09,0;-4.2934,-4.5567,0;-5.0601,-3.9146,0;-5.7021,-4.6813,0;-4.9355,-5.3233,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI31664_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p0.sdf