CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11870 (9589)

Formula C₂₂H₂₀F₅N₃O₃

MW 469.42

InChIKey OJPLJFIFUQPSJR-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.7228

PSA 87.3

MR 111.701

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.14033

PM7_Total_Energy_ev -6746.5926

PM7_Electronic_Energy_ev -54322.60308

PM7_Dipole_Debye 4.08995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 413.41

PM7_COSMO_Volue_cubic_ang 512.14

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.8922371051697624

OPENEYE_Name 2,2-dimethyl-~{N}-[(7~{S})-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-~{N}'-(2,2,3,3,3-pentafluoropropyl)propanediamide

SMILES c1ccc2c(c1)-c3ccccc3NC(=O)C2NC(=O)C(C(=O)NCC(C(F)(F)F)(F)F)(C)C

Canonical_SMILES O=C1Nc2ccccc2c2c([C@@H]1NC(=O)C(C(=O)NCC(C(F)(F)F)(F)F)(C)C)cccc2

InChI 1/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/f/h28-30H

InChI_3D 1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1

AuxInfo 1/1/N:17,18,1,3,2,4,5,6,7,8,19,9,10,11,12,16,13,15,14,20,21,22,29,30,31,32,33,25,23,24,26,28,27/E:(1,2)(23,24)(25,26,27)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;;s11s13;;;;s14s15s17s18;s19;s21;s12s13;s14s16;s15s19;d13;d14;d15;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;s25;/rC:-.6334,-.7937,0;-4.3611,-.7887,0;;-4.9928,-.0036,0;-1.6362,-.6393,0;-3.3632,-.6358,0;-.3695,.948,0;-4.6264,.9341,0;-2.0047,.3006,0;-3.0047,.3028,0;-1.3715,1.0943,0;-3.6364,1.0877,0;-2.5139,2.5093,0;-.2692,4.0877,0;.1631,6.0404,0;-1.601,2.078,0;-1.0294,5.2801,0;.9233,4.8479,0;-.3583,7.6921,0;-.053,5.064,0;-.1422,8.6685,0;.074,9.6448,0;-3.4206,2.0711,0;-1.2228,3.7866,0;-.5744,6.7157,0;-2.5183,3.5093,0;.4683,3.4123,0;1.1167,6.3414,0;-1.1185,8.8846,0;.8342,8.4523,0;-.9024,9.861,0;1.0503,9.4287,0;.2901,10.6212,0;-.4515,-1.2595,0;-4.5422,-1.2548,0;.4943,-.0752,0;-5.487,-.0796,0;-1.9486,-1.0297,0;-3.0492,-1.0249,0;-.0582,1.3393,0;-4.9393,1.3241,0;-1.101,2.0808,0;-1.1375,4.792,0;-.9213,5.7683,0;-1.5176,5.3882,0;1.0314,5.3361,0;.8153,4.3597,0;1.4115,4.7398,0;.1299,7.584,0;-.8465,7.8002,0;-3.813,2.3809,0;-1.5915,4.1243,0;-1.0512,6.5652,0;

Duplicates DB11870

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11870.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11870.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11870.sdf

Formula	C₂₂H₂₀F₅N₃O₃
MW	469.42
InChIKey	OJPLJFIFUQPSJR-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.7228
PSA	87.3
MR	111.701
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.14033
PM7_Total_Energy_ev	-6746.5926
PM7_Electronic_Energy_ev	-54322.60308
PM7_Dipole_Debye	4.08995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	413.41
PM7_COSMO_Volue_cubic_ang	512.14
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.8922371051697624
OPENEYE_Name	2,2-dimethyl-~{N}-[(7~{S})-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-~{N}'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILES	c1ccc2c(c1)-c3ccccc3NC(=O)C2NC(=O)C(C(=O)NCC(C(F)(F)F)(F)F)(C)C
Canonical_SMILES	O=C1Nc2ccccc2c2c([C@@H]1NC(=O)C(C(=O)NCC(C(F)(F)F)(F)F)(C)C)cccc2
InChI	1/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/f/h28-30H
InChI_3D	1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
AuxInfo	1/1/N:17,18,1,3,2,4,5,6,7,8,19,9,10,11,12,16,13,15,14,20,21,22,29,30,31,32,33,25,23,24,26,28,27/E:(1,2)(23,24)(25,26,27)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;;s11s13;;;;s14s15s17s18;s19;s21;s12s13;s14s16;s15s19;d13;d14;d15;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;s25;/rC:-.6334,-.7937,0;-4.3611,-.7887,0;;-4.9928,-.0036,0;-1.6362,-.6393,0;-3.3632,-.6358,0;-.3695,.948,0;-4.6264,.9341,0;-2.0047,.3006,0;-3.0047,.3028,0;-1.3715,1.0943,0;-3.6364,1.0877,0;-2.5139,2.5093,0;-.2692,4.0877,0;.1631,6.0404,0;-1.601,2.078,0;-1.0294,5.2801,0;.9233,4.8479,0;-.3583,7.6921,0;-.053,5.064,0;-.1422,8.6685,0;.074,9.6448,0;-3.4206,2.0711,0;-1.2228,3.7866,0;-.5744,6.7157,0;-2.5183,3.5093,0;.4683,3.4123,0;1.1167,6.3414,0;-1.1185,8.8846,0;.8342,8.4523,0;-.9024,9.861,0;1.0503,9.4287,0;.2901,10.6212,0;-.4515,-1.2595,0;-4.5422,-1.2548,0;.4943,-.0752,0;-5.487,-.0796,0;-1.9486,-1.0297,0;-3.0492,-1.0249,0;-.0582,1.3393,0;-4.9393,1.3241,0;-1.101,2.0808,0;-1.1375,4.792,0;-.9213,5.7683,0;-1.5176,5.3882,0;1.0314,5.3361,0;.8153,4.3597,0;1.4115,4.7398,0;.1299,7.584,0;-.8465,7.8002,0;-3.813,2.3809,0;-1.5915,4.1243,0;-1.0512,6.5652,0;
Duplicates	DB11870
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11870.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11870.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11870.sdf