CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101060_s0_p7 (1128)

Formula C₂₁H₂₉F₂N₂O

MW 363.47

InChIKey RQCPKEYSYMOSFY-KQEBFVTBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 2.4251

PSA 27.91

MR 102.479

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.4103

PM7_Total_Energy_ev -4563.04459

PM7_Electronic_Energy_ev -36584.25656

PM7_Dipole_Debye 9.4789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.082

PM7_LUMO_Energy_ev -3.88

PM7_COSMO_Area_square_ang 381.87

PM7_COSMO_Volue_cubic_ang 483.26

PM7_Electron_Affinity_ev 3.88

PM7_Ionization_Energy_ev 12.082

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -7.981

PM7_Electronigativity_ev 7.981

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 7.765954767129968

OPENEYE_Name (~{S})-[(4~{S})-4-(4-fluorophenyl)-4-hydroxy-butyl]-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]-methyl-ammonium

SMILES c1cc(ccc1CN(C)CC[NH+](C)CCCC(c2ccc(cc2)F)O)F

Canonical_SMILES C[N@H+](CCN(Cc1ccc(cc1)F)C)CCC[C@@H](c1ccc(cc1)F)O

InChI 1/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3/p+1/fC21H29F2N2O/h24H/q+1

InChI_3D 1S/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:14,13,16,17,1,2,3,4,5,6,7,8,18,20,19,15,9,10,11,12,21,25,26,23,22,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;;s19;s10s17;s13s15s19;s14s18s20;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:-.8675,.4975,0;.8675,.4975,0;7.7928,-5.4975,0;6.9253,-7,0;-.8675,1.5027,0;.8675,1.5027,0;8.6633,-6.0001,0;7.7958,-7.5026,0;;6.9282,-6,0;0,2.0104,0;8.6693,-7.0052,0;-.866,-2.5,0;3.0981,-2.634,0;0,-1,0;4.3301,-4.5,0;5.1962,-5,0;3.4641,-4,0;.866,-2.5,0;1.7321,-3,0;6.0622,-5.5,0;0,-2,0;2.5981,-3.5,0;5.5622,-6.366,0;0,3.0104,0;9.5353,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;7.7921,-4.9975,0;6.4919,-7.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0956,-5.7488,0;7.7944,-8.0026,0;-1.116,-2.067,0;-.616,-2.933,0;-1.299,-2.75,0;2.6651,-2.384,0;3.5311,-2.884,0;3.3481,-2.201,0;.5,-1,0;-.5,-1,0;4.0801,-4.933,0;4.5801,-4.067,0;5.4462,-4.567,0;4.9462,-5.433,0;3.2141,-4.433,0;3.7141,-3.567,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;6.3122,-5.067,0;5.0622,-6.366,0;2.3481,-3.933,0;

Duplicates CHEMBL101060_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p7.sdf

Formula	C₂₁H₂₉F₂N₂O
MW	363.47
InChIKey	RQCPKEYSYMOSFY-KQEBFVTBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	2.4251
PSA	27.91
MR	102.479
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.4103
PM7_Total_Energy_ev	-4563.04459
PM7_Electronic_Energy_ev	-36584.25656
PM7_Dipole_Debye	9.4789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.082
PM7_LUMO_Energy_ev	-3.88
PM7_COSMO_Area_square_ang	381.87
PM7_COSMO_Volue_cubic_ang	483.26
PM7_Electron_Affinity_ev	3.88
PM7_Ionization_Energy_ev	12.082
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-7.981
PM7_Electronigativity_ev	7.981
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	7.765954767129968
OPENEYE_Name	(~{S})-[(4~{S})-4-(4-fluorophenyl)-4-hydroxy-butyl]-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]-methyl-ammonium
SMILES	c1cc(ccc1CN(C)CC[NH+](C)CCCC(c2ccc(cc2)F)O)F
Canonical_SMILES	C[N@H+](CCN(Cc1ccc(cc1)F)C)CCC[C@@H](c1ccc(cc1)F)O
InChI	1/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3/p+1/fC21H29F2N2O/h24H/q+1
InChI_3D	1S/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:14,13,16,17,1,2,3,4,5,6,7,8,18,20,19,15,9,10,11,12,21,25,26,23,22,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;;s19;s10s17;s13s15s19;s14s18s20;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:-.8675,.4975,0;.8675,.4975,0;7.7928,-5.4975,0;6.9253,-7,0;-.8675,1.5027,0;.8675,1.5027,0;8.6633,-6.0001,0;7.7958,-7.5026,0;;6.9282,-6,0;0,2.0104,0;8.6693,-7.0052,0;-.866,-2.5,0;3.0981,-2.634,0;0,-1,0;4.3301,-4.5,0;5.1962,-5,0;3.4641,-4,0;.866,-2.5,0;1.7321,-3,0;6.0622,-5.5,0;0,-2,0;2.5981,-3.5,0;5.5622,-6.366,0;0,3.0104,0;9.5353,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;7.7921,-4.9975,0;6.4919,-7.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0956,-5.7488,0;7.7944,-8.0026,0;-1.116,-2.067,0;-.616,-2.933,0;-1.299,-2.75,0;2.6651,-2.384,0;3.5311,-2.884,0;3.3481,-2.201,0;.5,-1,0;-.5,-1,0;4.0801,-4.933,0;4.5801,-4.067,0;5.4462,-4.567,0;4.9462,-5.433,0;3.2141,-4.433,0;3.7141,-3.567,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;6.3122,-5.067,0;5.0622,-6.366,0;2.3481,-3.933,0;
Duplicates	CHEMBL101060_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p7.sdf