CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31664_p7 (9653)

Formula C₃₁H₄₂ClFNO₃

MW 531.13

InChIKey GUTXTARXLVFHDK-YBYFDJLZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.78

logP 8.2693

PSA 47.81

MR 154.638

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.4518

PM7_Total_Energy_ev -6174.44281

PM7_Electronic_Energy_ev -60622.50756

PM7_Dipole_Debye 17.48627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.871

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 539.6

PM7_COSMO_Volue_cubic_ang 681.53

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 11.871

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -7.8285

PM7_Electronigativity_ev 7.8285

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 7.580137569573284

OPENEYE_Name [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxo-butyl]piperidin-1-ium-4-yl] decanoate

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)OC(=O)CCCCCCCCC)F

Canonical_SMILES CCCCCCCCCC(=O)O[C@@]1(CC[N@@H+](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/p+1/fC31H42ClFNO3/h34H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;-3.0248,8.2916,0;-1.3933,7.7014,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.7202,6.5835,0;1.1236,-1.3417,0;-2.0363,8.474,0;2.4144,-2.883,0;-3.0604,5.6431,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.887,-8.069,0;-2.4161,4.8783,0;-2.7506,-1.9356,0;-7.2449,-7.3023,0;-1.7718,4.1135,0;-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;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;3.0564,-3.6496,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;-3.3481,8.6731,0;-.9008,7.7878,0;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;-2.0337,5.2005,0;-2.7985,4.5562,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-7.6283,-6.9813,0;-6.8616,-7.6233,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates ChEBI31664_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p7.sdf

Formula	C₃₁H₄₂ClFNO₃
MW	531.13
InChIKey	GUTXTARXLVFHDK-YBYFDJLZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.78
logP	8.2693
PSA	47.81
MR	154.638
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.4518
PM7_Total_Energy_ev	-6174.44281
PM7_Electronic_Energy_ev	-60622.50756
PM7_Dipole_Debye	17.48627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.871
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	539.6
PM7_COSMO_Volue_cubic_ang	681.53
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	11.871
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-7.8285
PM7_Electronigativity_ev	7.8285
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	7.580137569573284
OPENEYE_Name	[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxo-butyl]piperidin-1-ium-4-yl] decanoate
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)OC(=O)CCCCCCCCC)F
Canonical_SMILES	CCCCCCCCCC(=O)O[C@@]1(CC[N@@H+](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/p+1/fC31H42ClFNO3/h34H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;-3.0248,8.2916,0;-1.3933,7.7014,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.7202,6.5835,0;1.1236,-1.3417,0;-2.0363,8.474,0;2.4144,-2.883,0;-3.0604,5.6431,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.887,-8.069,0;-2.4161,4.8783,0;-2.7506,-1.9356,0;-7.2449,-7.3023,0;-1.7718,4.1135,0;-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;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;3.0564,-3.6496,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;-3.3481,8.6731,0;-.9008,7.7878,0;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;-2.0337,5.2005,0;-2.7985,4.5562,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-7.6283,-6.9813,0;-6.8616,-7.6233,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	ChEBI31664_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31664_p7.sdf