CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09030 (8679)

Formula C₂₉H₃₃FN₂O₄

MW 492.59

InChIKey ZBGXUVOIWDMMJE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 6.0204

PSA 77.52

MR 136.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.32505

PM7_Total_Energy_ev -6027.52513

PM7_Electronic_Energy_ev -53805.70735

PM7_Dipole_Debye 5.52866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 510.78

PM7_COSMO_Volue_cubic_ang 597.85

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.32730027767931

OPENEYE_Name ethyl ~{N}-[(1~{R},3~{a}~{R},4~{a}~{R},6~{R},8~{a}~{R},9~{S},9~{a}~{S})-9-[(~{E})-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-1-methyl-3-oxo-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-1~{H}-benzo[f]isobenzofuran-6-yl]carbamate

SMILES c1cc(cc(c1)F)c2ccc(nc2)C=CC3C4CCC(CC4CC5C3C(OC5=O)C)NC(=O)OCC

Canonical_SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(cn2)c2cccc(c2)F)[C@H](OC1=O)C

InChI 1/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/f/h32H

InChI_3D 1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1

AuxInfo 1/1/N:28,27,29,1,2,4,3,5,13,17,16,14,6,19,18,7,26,8,9,23,10,11,25,22,21,20,24,12,15,36,30,31,32,33,35,34/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;;s11;w13;;;s16;;;s12s18;s14;s16s21;s18s19s22;s20s21;s17s19;s24;s26;;s28;s7d11;s15s25;d12;d15;s12s26;s15s29;s10;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:3.4678,-.0038,0;2.6003,.4937,0;;3.4678,-1.009,0;-.8675,.4975,0;1.7328,-1.009,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.6003,-1.5167,0;-.8675,1.5027,0;-6.2429,3.8402,0;-1.735,2.0001,0;-2.5995,1.4976,0;-5.9989,-1.9657,0;-3.8056,.6631,0;-4.1494,-.2818,0;-6.0968,2.0097,0;-5.7842,.3023,0;-5.7642,2.9532,0;-4.1177,2.3681,0;-4.4609,1.4257,0;-5.4505,1.2467,0;-4.7728,3.1344,0;-5.1388,-.4622,0;-4.6387,4.1334,0;-2.9381,3.7206,0;-6.855,-4.4691,0;-6.8589,-3.4691,0;0,2.0104,0;-6.0028,-.9657,0;-7.234,3.9732,0;-5.1309,-2.4622,0;-5.5472,4.5695,0;-6.8629,-2.4691,0;2.6003,-2.5167,0;3.9004,.2469,0;2.6003,.9937,0;0,-.5,0;3.9015,-1.2577,0;-1.3001,.2469,0;1.2991,-1.2577,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.3716,.4149,0;-3.4872,1.0487,0;-4.1475,-.7818,0;-3.6569,-.3676,0;-6.5318,2.2561,0;-6.4157,1.6246,0;-6.2191,.5491,0;-6.1037,-.0824,0;-5.4396,2.5728,0;-3.7986,2.7531,0;-4.7831,1.8081,0;-5.1264,.8659,0;-5.1346,3.4795,0;-4.9655,-.9312,0;-4.4707,4.6043,0;-2.8202,4.2065,0;-3.0561,3.2347,0;-2.4522,3.6026,0;-7.3549,-4.4711,0;-6.355,-4.4671,0;-6.853,-4.9691,0;-6.3589,-3.4671,0;-7.3589,-3.4711,0;-6.4368,-.7174,0;

Duplicates DB09030

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09030.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09030.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09030.sdf

Formula	C₂₉H₃₃FN₂O₄
MW	492.59
InChIKey	ZBGXUVOIWDMMJE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	6.0204
PSA	77.52
MR	136.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.32505
PM7_Total_Energy_ev	-6027.52513
PM7_Electronic_Energy_ev	-53805.70735
PM7_Dipole_Debye	5.52866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	510.78
PM7_COSMO_Volue_cubic_ang	597.85
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.32730027767931
OPENEYE_Name	ethyl ~{N}-[(1~{R},3~{a}~{R},4~{a}~{R},6~{R},8~{a}~{R},9~{S},9~{a}~{S})-9-[(~{E})-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-1-methyl-3-oxo-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-1~{H}-benzo[f]isobenzofuran-6-yl]carbamate
SMILES	c1cc(cc(c1)F)c2ccc(nc2)C=CC3C4CCC(CC4CC5C3C(OC5=O)C)NC(=O)OCC
Canonical_SMILES	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(cn2)c2cccc(c2)F)[C@H](OC1=O)C
InChI	1/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/f/h32H
InChI_3D	1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
AuxInfo	1/1/N:28,27,29,1,2,4,3,5,13,17,16,14,6,19,18,7,26,8,9,23,10,11,25,22,21,20,24,12,15,36,30,31,32,33,35,34/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;;s11;w13;;;s16;;;s12s18;s14;s16s21;s18s19s22;s20s21;s17s19;s24;s26;;s28;s7d11;s15s25;d12;d15;s12s26;s15s29;s10;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:3.4678,-.0038,0;2.6003,.4937,0;;3.4678,-1.009,0;-.8675,.4975,0;1.7328,-1.009,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.6003,-1.5167,0;-.8675,1.5027,0;-6.2429,3.8402,0;-1.735,2.0001,0;-2.5995,1.4976,0;-5.9989,-1.9657,0;-3.8056,.6631,0;-4.1494,-.2818,0;-6.0968,2.0097,0;-5.7842,.3023,0;-5.7642,2.9532,0;-4.1177,2.3681,0;-4.4609,1.4257,0;-5.4505,1.2467,0;-4.7728,3.1344,0;-5.1388,-.4622,0;-4.6387,4.1334,0;-2.9381,3.7206,0;-6.855,-4.4691,0;-6.8589,-3.4691,0;0,2.0104,0;-6.0028,-.9657,0;-7.234,3.9732,0;-5.1309,-2.4622,0;-5.5472,4.5695,0;-6.8629,-2.4691,0;2.6003,-2.5167,0;3.9004,.2469,0;2.6003,.9937,0;0,-.5,0;3.9015,-1.2577,0;-1.3001,.2469,0;1.2991,-1.2577,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.3716,.4149,0;-3.4872,1.0487,0;-4.1475,-.7818,0;-3.6569,-.3676,0;-6.5318,2.2561,0;-6.4157,1.6246,0;-6.2191,.5491,0;-6.1037,-.0824,0;-5.4396,2.5728,0;-3.7986,2.7531,0;-4.7831,1.8081,0;-5.1264,.8659,0;-5.1346,3.4795,0;-4.9655,-.9312,0;-4.4707,4.6043,0;-2.8202,4.2065,0;-3.0561,3.2347,0;-2.4522,3.6026,0;-7.3549,-4.4711,0;-6.355,-4.4671,0;-6.853,-4.9691,0;-6.3589,-3.4671,0;-7.3589,-3.4711,0;-6.4368,-.7174,0;
Duplicates	DB09030
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09030.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09030.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09030.sdf