CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01388_p7 (1562)

Formula C₂₉H₃₉FN₃O₃

MW 496.65

InChIKey HBNPJJILLOYFJU-FSZGPWDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 3.8538

PSA 68.65

MR 142.216

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.14193

PM7_Total_Energy_ev -5992.50641

PM7_Electronic_Energy_ev -63418.40994

PM7_Dipole_Debye 12.69036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.59

PM7_LUMO_Energy_ev -3.055

PM7_COSMO_Area_square_ang 464.67

PM7_COSMO_Volue_cubic_ang 627.44

PM7_Electron_Affinity_ev 3.055

PM7_Ionization_Energy_ev 11.59

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -7.3225

PM7_Electronigativity_ev 7.3225

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 6.282250292911541

OPENEYE_Name (~{S})-3-(1~{H}-benzimidazol-2-yl)propyl-[2-[(1~{S},2~{S})-6-fluoro-1-isopropyl-2-(2-methoxyacetyl)oxy-tetralin-2-yl]ethyl]-methyl-ammonium

SMILES c1ccc2c(c1)nc([nH]2)CCC[NH+](C)CCC3(CCc4cc(ccc4C3C(C)C)F)OC(=O)COC

Canonical_SMILES COCC(=O)O[C@]1(CC[N@H+](CCCc2nc3c([nH]2)cccc3)C)CCc2c([C@@H]1C(C)C)ccc(c2)F

InChI 1/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/fC29H39FN3O3/h31,33H/q+1

InChI_3D 1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29-/m0/s1

AuxInfo 1/1/N:19,20,21,22,1,2,26,4,5,23,6,3,15,16,25,28,27,7,24,29,9,12,8,10,11,13,14,17,18,36,30,31,32,33,35,34/E:(1,2)(5,6)(8,9)(24,25)(31,32)/F:19,20,21,22,2,1,26,5,4,23,6,3,15,16,25,28,27,7,24,29,9,12,8,11,10,13,14,17,18,36,31,30,32,33,35,34/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s7d8;d4;d5s10;s6d7;;;s9;s15;s8;s16s17;;;;;s13;s14;s18;s23;s25;s26;s17s19s20;s10d13;s11s13;s21s27s28;d14;s14s18;s22s24;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;0,1.0058,0;11.4519,3.124,0;.868,-.4979,0;.868,1.5137,0;12.2259,3.7659,0;13.3419,2.4361,0;11.6322,2.1348,0;12.5768,1.7896,0;1.736,-.0013,0;1.736,1.0058,0;13.171,3.4219,0;3.2858,.5022,0;11.4965,-1.8638,0;12.7492,.8045,0;11.9804,.1574,0;10.8601,1.4949,0;11.0358,.5026,0;9.123,2.5171,0;9.4942,3.8817,0;7.2859,-.4976,0;10.9737,-4.8179,0;4.2858,.5023,0;11.3222,-2.8485,0;9.2858,.5025,0;5.2858,.5023,0;8.2858,.5025,0;6.2858,.5024,0;9.9909,3.0138,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;12.4364,-1.5224,0;10.7308,-1.2206,0;11.148,-3.8332,0;13.9379,4.0636,0;-.4327,-.2506,0;-.4337,1.2545,0;10.982,3.295,0;.8677,-.9979,0;.868,2.0137,0;12.1405,4.2586,0;13.8118,2.2652,0;12.9994,.3717,0;13.2191,.9754,0;11.7302,-.2755,0;12.3636,-.1637,0;10.39,1.3246,0;8.8746,2.9511,0;9.3713,2.0831,0;8.689,2.2688,0;9.9282,4.1301,0;9.0602,3.6334,0;9.2459,4.3157,0;6.7859,-.4976,0;7.7859,-.4975,0;7.2859,-.9976,0;11.466,-4.9051,0;10.4813,-4.7308,0;10.8866,-5.3103,0;4.2858,.0023,0;4.2858,1.0023,0;11.8146,-2.9357,0;10.8299,-2.7614,0;9.2858,1.0025,0;9.2858,.0025,0;5.2858,.0023,0;5.2858,1.0023,0;8.2858,.0025,0;8.2858,1.0025,0;6.2858,.0024,0;6.2858,1.0024,0;10.4249,3.2621,0;2.8483,1.7923,0;7.2858,1.0024,0;

Duplicates DB01388_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p7.sdf

Formula	C₂₉H₃₉FN₃O₃
MW	496.65
InChIKey	HBNPJJILLOYFJU-FSZGPWDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	3.8538
PSA	68.65
MR	142.216
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.14193
PM7_Total_Energy_ev	-5992.50641
PM7_Electronic_Energy_ev	-63418.40994
PM7_Dipole_Debye	12.69036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.59
PM7_LUMO_Energy_ev	-3.055
PM7_COSMO_Area_square_ang	464.67
PM7_COSMO_Volue_cubic_ang	627.44
PM7_Electron_Affinity_ev	3.055
PM7_Ionization_Energy_ev	11.59
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-7.3225
PM7_Electronigativity_ev	7.3225
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	6.282250292911541
OPENEYE_Name	(~{S})-3-(1~{H}-benzimidazol-2-yl)propyl-[2-[(1~{S},2~{S})-6-fluoro-1-isopropyl-2-(2-methoxyacetyl)oxy-tetralin-2-yl]ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)nc([nH]2)CCC[NH+](C)CCC3(CCc4cc(ccc4C3C(C)C)F)OC(=O)COC
Canonical_SMILES	COCC(=O)O[C@]1(CC[N@H+](CCCc2nc3c([nH]2)cccc3)C)CCc2c([C@@H]1C(C)C)ccc(c2)F
InChI	1/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/fC29H39FN3O3/h31,33H/q+1
InChI_3D	1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29-/m0/s1
AuxInfo	1/1/N:19,20,21,22,1,2,26,4,5,23,6,3,15,16,25,28,27,7,24,29,9,12,8,10,11,13,14,17,18,36,30,31,32,33,35,34/E:(1,2)(5,6)(8,9)(24,25)(31,32)/F:19,20,21,22,2,1,26,5,4,23,6,3,15,16,25,28,27,7,24,29,9,12,8,11,10,13,14,17,18,36,31,30,32,33,35,34/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s7d8;d4;d5s10;s6d7;;;s9;s15;s8;s16s17;;;;;s13;s14;s18;s23;s25;s26;s17s19s20;s10d13;s11s13;s21s27s28;d14;s14s18;s22s24;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;0,1.0058,0;11.4519,3.124,0;.868,-.4979,0;.868,1.5137,0;12.2259,3.7659,0;13.3419,2.4361,0;11.6322,2.1348,0;12.5768,1.7896,0;1.736,-.0013,0;1.736,1.0058,0;13.171,3.4219,0;3.2858,.5022,0;11.4965,-1.8638,0;12.7492,.8045,0;11.9804,.1574,0;10.8601,1.4949,0;11.0358,.5026,0;9.123,2.5171,0;9.4942,3.8817,0;7.2859,-.4976,0;10.9737,-4.8179,0;4.2858,.5023,0;11.3222,-2.8485,0;9.2858,.5025,0;5.2858,.5023,0;8.2858,.5025,0;6.2858,.5024,0;9.9909,3.0138,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;12.4364,-1.5224,0;10.7308,-1.2206,0;11.148,-3.8332,0;13.9379,4.0636,0;-.4327,-.2506,0;-.4337,1.2545,0;10.982,3.295,0;.8677,-.9979,0;.868,2.0137,0;12.1405,4.2586,0;13.8118,2.2652,0;12.9994,.3717,0;13.2191,.9754,0;11.7302,-.2755,0;12.3636,-.1637,0;10.39,1.3246,0;8.8746,2.9511,0;9.3713,2.0831,0;8.689,2.2688,0;9.9282,4.1301,0;9.0602,3.6334,0;9.2459,4.3157,0;6.7859,-.4976,0;7.7859,-.4975,0;7.2859,-.9976,0;11.466,-4.9051,0;10.4813,-4.7308,0;10.8866,-5.3103,0;4.2858,.0023,0;4.2858,1.0023,0;11.8146,-2.9357,0;10.8299,-2.7614,0;9.2858,1.0025,0;9.2858,.0025,0;5.2858,.0023,0;5.2858,1.0023,0;8.2858,.0025,0;8.2858,1.0025,0;6.2858,.0024,0;6.2858,1.0024,0;10.4249,3.2621,0;2.8483,1.7923,0;7.2858,1.0024,0;
Duplicates	DB01388_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p7.sdf