CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01388_p0 (1561)

Formula C₂₉H₃₈FN₃O₃

MW 495.64

InChIKey HBNPJJILLOYFJU-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.2709

PSA 67.45

MR 140.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.11422

PM7_Total_Energy_ev -5984.7509

PM7_Electronic_Energy_ev -61685.64669

PM7_Dipole_Debye 9.21793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 483.6

PM7_COSMO_Volue_cubic_ang 625.37

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.3275

PM7_Electronigativity_ev 4.3275

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.2457436443218612

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

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

Canonical_SMILES COCC(=O)O[C@]1(CCN(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)/f/h31H

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)/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;11.6392,-1.7947,0;.868,-.4979,0;.868,1.5137,0;12.5821,-2.1441,0;11.9884,-3.7755,0;10.8727,-2.4455,0;11.046,-3.4361,0;1.736,-.0013,0;1.736,1.0058,0;12.7567,-3.1345,0;3.2858,.5022,0;7.3419,-4.3273,0;10.2791,-4.078,0;9.3343,-3.7357,0;9.9324,-2.0968,0;9.161,-2.7451,0;9.9491,-.0813,0;11.3165,.2795,0;7.7857,1.3685,0;4.5222,-5.3516,0;4.2858,.5023,0;6.402,-4.6687,0;8.2859,-1.2296,0;5.2858,.5023,0;7.7858,-.3636,0;6.2858,.5024,0;10.8132,-.5846,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;8.1075,-4.9705,0;7.5162,-3.3426,0;5.4621,-5.0101,0;13.6959,-3.4779,0;-.4327,-.2506,0;-.4337,1.2545,0;11.5524,-1.3023,0;.8677,-.9979,0;.868,2.0137,0;12.9661,-1.8238,0;12.0754,-4.2678,0;10.0294,-4.5111,0;10.662,-4.3995,0;8.8343,-3.7355,0;9.2478,-4.2282,0;9.5499,-1.7748,0;10.2008,.3508,0;9.6975,-.5133,0;9.5171,.1704,0;11.7486,.0279,0;10.8845,.5312,0;11.5682,.7116,0;7.3527,1.6185,0;8.2188,1.1185,0;8.0357,1.8015,0;4.3515,-4.8816,0;4.6929,-5.8215,0;4.0522,-5.5223,0;4.2858,1.0023,0;4.2858,.0023,0;6.5727,-5.1387,0;6.2313,-4.1987,0;8.7189,-.9795,0;7.8529,-1.4796,0;5.2858,1.0023,0;5.2858,.0023,0;8.2188,-.1135,0;7.3529,-.6136,0;6.2858,1.0024,0;6.2858,.0024,0;11.2453,-.8362,0;2.8483,1.7923,0;

Duplicates DB01388_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p0.sdf

Formula	C₂₉H₃₈FN₃O₃
MW	495.64
InChIKey	HBNPJJILLOYFJU-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.2709
PSA	67.45
MR	140.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.11422
PM7_Total_Energy_ev	-5984.7509
PM7_Electronic_Energy_ev	-61685.64669
PM7_Dipole_Debye	9.21793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	483.6
PM7_COSMO_Volue_cubic_ang	625.37
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.3275
PM7_Electronigativity_ev	4.3275
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.2457436443218612
OPENEYE_Name	[(1~{S},2~{S})-2-[2-[3-(1~{H}-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate
SMILES	c1ccc2c(c1)nc([nH]2)CCCN(C)CCC3(CCc4cc(ccc4C3C(C)C)F)OC(=O)COC
Canonical_SMILES	COCC(=O)O[C@]1(CCN(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)/f/h31H
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)/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;11.6392,-1.7947,0;.868,-.4979,0;.868,1.5137,0;12.5821,-2.1441,0;11.9884,-3.7755,0;10.8727,-2.4455,0;11.046,-3.4361,0;1.736,-.0013,0;1.736,1.0058,0;12.7567,-3.1345,0;3.2858,.5022,0;7.3419,-4.3273,0;10.2791,-4.078,0;9.3343,-3.7357,0;9.9324,-2.0968,0;9.161,-2.7451,0;9.9491,-.0813,0;11.3165,.2795,0;7.7857,1.3685,0;4.5222,-5.3516,0;4.2858,.5023,0;6.402,-4.6687,0;8.2859,-1.2296,0;5.2858,.5023,0;7.7858,-.3636,0;6.2858,.5024,0;10.8132,-.5846,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2858,.5024,0;8.1075,-4.9705,0;7.5162,-3.3426,0;5.4621,-5.0101,0;13.6959,-3.4779,0;-.4327,-.2506,0;-.4337,1.2545,0;11.5524,-1.3023,0;.8677,-.9979,0;.868,2.0137,0;12.9661,-1.8238,0;12.0754,-4.2678,0;10.0294,-4.5111,0;10.662,-4.3995,0;8.8343,-3.7355,0;9.2478,-4.2282,0;9.5499,-1.7748,0;10.2008,.3508,0;9.6975,-.5133,0;9.5171,.1704,0;11.7486,.0279,0;10.8845,.5312,0;11.5682,.7116,0;7.3527,1.6185,0;8.2188,1.1185,0;8.0357,1.8015,0;4.3515,-4.8816,0;4.6929,-5.8215,0;4.0522,-5.5223,0;4.2858,1.0023,0;4.2858,.0023,0;6.5727,-5.1387,0;6.2313,-4.1987,0;8.7189,-.9795,0;7.8529,-1.4796,0;5.2858,1.0023,0;5.2858,.0023,0;8.2188,-.1135,0;7.3529,-.6136,0;6.2858,1.0024,0;6.2858,.0024,0;11.2453,-.8362,0;2.8483,1.7923,0;
Duplicates	DB01388_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01388_p0.sdf