CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06191_p7 (5702)

Formula C₃₂H₃₂F₂N₃O₂

MW 528.62

InChIKey IHOVFYSQUDPMCN-CAFLRRHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.3014

PSA 50.03

MR 155.142

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.39396

PM7_Total_Energy_ev -6433.55013

PM7_Electronic_Energy_ev -66124.20372

PM7_Dipole_Debye 12.93771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.656

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 469.42

PM7_COSMO_Volue_cubic_ang 645.32

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 11.656

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -7.7555

PM7_Electronigativity_ev 7.7555

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 7.710265382643251

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-ium-1-yl]-3-(5-quinolyloxy)propan-2-ol

SMILES c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CC[NH+](CC5)CC(COc6cccc7c6cccn7)O

Canonical_SMILES O[C@H](C[N@@H+]1CCN(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/p+1/fC32H32F2N3O2/h36H/q+1

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/p+1/t21-,29-,30+,31-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-6.9515,-8.294,0;-2.0469,-6.6298,0;-6.8489,-9.2887,0;-1.523,-7.4815,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-6.1413,-7.7078,0;-3.0466,-6.6577,0;-5.9362,-9.6972,0;-1.9986,-8.3611,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-5.2286,-8.1163,0;-3.5222,-7.5373,0;-5.126,-9.1111,0;-2.9982,-8.3891,0;1.7414,1.0089,0;.8707,-.4993,0;-2.9364,-5.5958,0;-4.5684,-5.0074,0;-2.5955,-4.6503,0;-4.2274,-4.0619,0;-4.5148,-7.416,0;-4.2844,-9.6511,0;-3.3374,-9.3298,0;-3.5326,-10.3105,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-3.9212,-5.7697,0;-3.2393,-3.8787,0;-.3583,-3.3666,0;.8718,-1.4993,0;-4.0515,-11.1654,0;-2.6006,-10.6731,0;-7.4078,-8.0897,0;-1.8091,-6.1899,0;-7.254,-9.5818,0;-1.0232,-7.4675,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-6.1926,-7.2104,0;-3.3086,-6.2318,0;-5.8849,-10.1946,0;-1.7366,-8.787,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.9358,-6.0958,0;-2.4438,-5.6816,0;-5.0023,-4.7591,0;-4.8879,-5.392,0;-2.1622,-4.8999,0;-2.2738,-4.2676,0;-4.2309,-3.5619,0;-4.7203,-3.9775,0;-4.9356,-7.146,0;-4.5851,-10.0506,0;-2.8557,-9.4637,0;-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;-3.4126,-3.4097,0;

Duplicates DB06191_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p7.sdf

Formula	C₃₂H₃₂F₂N₃O₂
MW	528.62
InChIKey	IHOVFYSQUDPMCN-CAFLRRHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.3014
PSA	50.03
MR	155.142
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.39396
PM7_Total_Energy_ev	-6433.55013
PM7_Electronic_Energy_ev	-66124.20372
PM7_Dipole_Debye	12.93771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.656
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	469.42
PM7_COSMO_Volue_cubic_ang	645.32
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	11.656
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-7.7555
PM7_Electronigativity_ev	7.7555
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	7.710265382643251
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-ium-1-yl]-3-(5-quinolyloxy)propan-2-ol
SMILES	c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CC[NH+](CC5)CC(COc6cccc7c6cccn7)O
Canonical_SMILES	O[C@H](C[N@@H+]1CCN(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/p+1/fC32H32F2N3O2/h36H/q+1
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/p+1/t21-,29-,30+,31-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-6.9515,-8.294,0;-2.0469,-6.6298,0;-6.8489,-9.2887,0;-1.523,-7.4815,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-6.1413,-7.7078,0;-3.0466,-6.6577,0;-5.9362,-9.6972,0;-1.9986,-8.3611,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-5.2286,-8.1163,0;-3.5222,-7.5373,0;-5.126,-9.1111,0;-2.9982,-8.3891,0;1.7414,1.0089,0;.8707,-.4993,0;-2.9364,-5.5958,0;-4.5684,-5.0074,0;-2.5955,-4.6503,0;-4.2274,-4.0619,0;-4.5148,-7.416,0;-4.2844,-9.6511,0;-3.3374,-9.3298,0;-3.5326,-10.3105,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-3.9212,-5.7697,0;-3.2393,-3.8787,0;-.3583,-3.3666,0;.8718,-1.4993,0;-4.0515,-11.1654,0;-2.6006,-10.6731,0;-7.4078,-8.0897,0;-1.8091,-6.1899,0;-7.254,-9.5818,0;-1.0232,-7.4675,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-6.1926,-7.2104,0;-3.3086,-6.2318,0;-5.8849,-10.1946,0;-1.7366,-8.787,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.9358,-6.0958,0;-2.4438,-5.6816,0;-5.0023,-4.7591,0;-4.8879,-5.392,0;-2.1622,-4.8999,0;-2.2738,-4.2676,0;-4.2309,-3.5619,0;-4.7203,-3.9775,0;-4.9356,-7.146,0;-4.5851,-10.0506,0;-2.8557,-9.4637,0;-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;-3.4126,-3.4097,0;
Duplicates	DB06191_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06191_p7.sdf