CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06191_p0 (5701)

Formula C₃₂H₃₁F₂N₃O₂

MW 527.62

InChIKey IHOVFYSQUDPMCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.0872

PSA 48.83

MR 154.179

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.31454

PM7_Total_Energy_ev -6426.19984

PM7_Electronic_Energy_ev -62881.45311

PM7_Dipole_Debye 2.82555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 490.63

PM7_COSMO_Volue_cubic_ang 633.81

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 3.029065463530589

OPENEYE_Name (2~{R})-1-[4-[(2~{S},4~{R})-3,3-difluoro-11-tetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-(5-quinolyloxy)propan-2-ol

SMILES c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CCN(CC5)CC(COc6cccc7c6cccn7)O

Canonical_SMILES O[C@H](CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2

InChI 1/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2

InChI_3D 1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,10,11,8,9,7,12,13,14,24,25,22,23,30,31,32,18,19,16,17,15,20,21,27,28,26,29,38,39,33,35,34,36,37/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(22,23)(24,25)(29,30)(33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d6;s1;s2;s3;s4;d5;s5;s6;s7;d8;d9;d10s16;d11s17;s12d15;d13s15;;;s22;s23;s16s17;s18;s19s27;s27s28;;;s30s31;d14s20;s22s23s26;s24s25s30;s32;s21s31;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s31;s31;s32;s36;/rC:-8.2739,-4.4882,0;-3.4507,-6.3752,0;-8.8363,-5.3151,0;-3.5987,-7.3642,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-7.2766,-4.5619,0;-4.2332,-5.7526,0;-8.4014,-6.2156,0;-4.5291,-7.7305,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-6.8417,-5.4624,0;-5.1637,-6.1189,0;-7.4042,-6.2892,0;-5.3116,-7.1079,0;1.7414,1.0089,0;.8707,-.4993,0;-3.4648,-5.0114,0;-4.3338,-3.51,0;-2.5949,-4.5079,0;-3.4639,-3.0065,0;-5.8446,-5.3866,0;-7.1084,-7.2445,0;-6.1771,-7.6088,0;-6.9583,-8.2331,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-4.33,-4.51,0;-2.5902,-3.503,0;-.3583,-3.3666,0;.8718,-1.4993,0;-7.9059,-8.5527,0;-6.4791,-9.1109,0;-8.4913,-4.038,0;-2.9854,-6.192,0;-9.3349,-5.2782,0;-3.2074,-7.6755,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-6.9954,-4.1485,0;-4.1592,-5.2581,0;-8.6827,-6.629,0;-4.6031,-8.225,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7865,-5.3942,0;-3.1434,-5.3944,0;-4.5058,-3.0405,0;-4.826,-3.5982,0;-2.4243,-4.9779,0;-2.1023,-4.4225,0;-3.1444,-2.6219,0;-3.7865,-2.6244,0;-5.9925,-4.909,0;-7.5957,-7.3563,0;-5.895,-8.0216,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;-.6078,-3.7999,0;

Duplicates DB06191_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p0.sdf

Formula	C₃₂H₃₁F₂N₃O₂
MW	527.62
InChIKey	IHOVFYSQUDPMCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.0872
PSA	48.83
MR	154.179
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.31454
PM7_Total_Energy_ev	-6426.19984
PM7_Electronic_Energy_ev	-62881.45311
PM7_Dipole_Debye	2.82555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	490.63
PM7_COSMO_Volue_cubic_ang	633.81
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	3.029065463530589
OPENEYE_Name	(2~{R})-1-[4-[(2~{S},4~{R})-3,3-difluoro-11-tetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-(5-quinolyloxy)propan-2-ol
SMILES	c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CCN(CC5)CC(COc6cccc7c6cccn7)O
Canonical_SMILES	O[C@H](CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2
InChI	1/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2
InChI_3D	1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,10,11,8,9,7,12,13,14,24,25,22,23,30,31,32,18,19,16,17,15,20,21,27,28,26,29,38,39,33,35,34,36,37/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(22,23)(24,25)(29,30)(33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d6;s1;s2;s3;s4;d5;s5;s6;s7;d8;d9;d10s16;d11s17;s12d15;d13s15;;;s22;s23;s16s17;s18;s19s27;s27s28;;;s30s31;d14s20;s22s23s26;s24s25s30;s32;s21s31;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s31;s31;s32;s36;/rC:-8.2739,-4.4882,0;-3.4507,-6.3752,0;-8.8363,-5.3151,0;-3.5987,-7.3642,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-7.2766,-4.5619,0;-4.2332,-5.7526,0;-8.4014,-6.2156,0;-4.5291,-7.7305,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-6.8417,-5.4624,0;-5.1637,-6.1189,0;-7.4042,-6.2892,0;-5.3116,-7.1079,0;1.7414,1.0089,0;.8707,-.4993,0;-3.4648,-5.0114,0;-4.3338,-3.51,0;-2.5949,-4.5079,0;-3.4639,-3.0065,0;-5.8446,-5.3866,0;-7.1084,-7.2445,0;-6.1771,-7.6088,0;-6.9583,-8.2331,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-4.33,-4.51,0;-2.5902,-3.503,0;-.3583,-3.3666,0;.8718,-1.4993,0;-7.9059,-8.5527,0;-6.4791,-9.1109,0;-8.4913,-4.038,0;-2.9854,-6.192,0;-9.3349,-5.2782,0;-3.2074,-7.6755,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-6.9954,-4.1485,0;-4.1592,-5.2581,0;-8.6827,-6.629,0;-4.6031,-8.225,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7865,-5.3942,0;-3.1434,-5.3944,0;-4.5058,-3.0405,0;-4.826,-3.5982,0;-2.4243,-4.9779,0;-2.1023,-4.4225,0;-3.1444,-2.6219,0;-3.7865,-2.6244,0;-5.9925,-4.909,0;-7.5957,-7.3563,0;-5.895,-8.0216,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;-.6078,-3.7999,0;
Duplicates	DB06191_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p0.sdf