CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107382_p7 (7879)

Formula C₃₀H₃₇F₂N₄O₄

MW 555.65

InChIKey ATODTSRMPBDUGC-KTUAHQLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 3.4041

PSA 110.67

MR 154.532

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.75279

PM7_Total_Energy_ev -7035.11472

PM7_Electronic_Energy_ev -67648.1434

PM7_Dipole_Debye 28.20694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.844

PM7_LUMO_Energy_ev -3.475

PM7_COSMO_Area_square_ang 523.7

PM7_COSMO_Volue_cubic_ang 678.54

PM7_Electron_Affinity_ev 3.475

PM7_Ionization_Energy_ev 10.844

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -7.1595

PM7_Electronigativity_ev 7.1595

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 6.955956065951961

OPENEYE_Name 2-[4-[[1-[(2,5-difluorophenyl)methylcarbamoyl]-4-piperidyl]amino]phenyl]ethyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F

Canonical_SMILES Oc1ccc(cc1)OC[C@H](C[NH2+]CCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F)O

InChI 1/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/p+1/fC30H37F2N4O4/h33-34H/q+1

InChI_3D 1S/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/p+1/t27-/m0/s1

AuxInfo 1/1/N:1,2,9,3,4,5,6,7,8,10,25,20,21,27,22,23,11,26,28,29,12,13,17,14,24,15,30,16,18,19,39,40,34,33,32,31,36,37,35,38/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s11;s3d4;s5d6;s7d8;s9d11;s10d13;;;;s20;s21;s20s21;s12;s13;s25;;;s28s29;s19s22s23;s14s24;s19s26;s27s28;d19;s15;s30;s16s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s36;s37;s34;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.9342,-10.3245,0;-4.6346,-12.0335,0;-3.9441,-10.151,0;-3.6445,-11.8599,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;-5.2744,-11.2649,0;-3.2943,-10.9177,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-2.6056,7.5079,0;.8734,5.513,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.2558,-9.9417,0;-4.8068,-12.5029,0;-3.7741,-9.6808,0;-3.3246,-12.2442,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;-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;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;

Duplicates CHEMBL107382_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p7.sdf

Formula	C₃₀H₃₇F₂N₄O₄
MW	555.65
InChIKey	ATODTSRMPBDUGC-KTUAHQLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	3.4041
PSA	110.67
MR	154.532
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.75279
PM7_Total_Energy_ev	-7035.11472
PM7_Electronic_Energy_ev	-67648.1434
PM7_Dipole_Debye	28.20694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.844
PM7_LUMO_Energy_ev	-3.475
PM7_COSMO_Area_square_ang	523.7
PM7_COSMO_Volue_cubic_ang	678.54
PM7_Electron_Affinity_ev	3.475
PM7_Ionization_Energy_ev	10.844
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-7.1595
PM7_Electronigativity_ev	7.1595
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	6.955956065951961
OPENEYE_Name	2-[4-[[1-[(2,5-difluorophenyl)methylcarbamoyl]-4-piperidyl]amino]phenyl]ethyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F
Canonical_SMILES	Oc1ccc(cc1)OC[C@H](C[NH2+]CCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F)O
InChI	1/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/p+1/fC30H37F2N4O4/h33-34H/q+1
InChI_3D	1S/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/p+1/t27-/m0/s1
AuxInfo	1/1/N:1,2,9,3,4,5,6,7,8,10,25,20,21,27,22,23,11,26,28,29,12,13,17,14,24,15,30,16,18,19,39,40,34,33,32,31,36,37,35,38/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s11;s3d4;s5d6;s7d8;s9d11;s10d13;;;;s20;s21;s20s21;s12;s13;s25;;;s28s29;s19s22s23;s14s24;s19s26;s27s28;d19;s15;s30;s16s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s36;s37;s34;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.9342,-10.3245,0;-4.6346,-12.0335,0;-3.9441,-10.151,0;-3.6445,-11.8599,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;-5.2744,-11.2649,0;-3.2943,-10.9177,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-2.6056,7.5079,0;.8734,5.513,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.2558,-9.9417,0;-4.8068,-12.5029,0;-3.7741,-9.6808,0;-3.3246,-12.2442,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;-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;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL107382_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p7.sdf