CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39385_s0 (12736)

Formula C₁₇H₉ClF₈N₂O₄

MW 492.72

InChIKey NJPPVKZQTLUDBO-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

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 6.75

logP 5.8476

PSA 76.66

MR 91.3529

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.12567

PM7_Total_Energy_ev -7755.60217

PM7_Electronic_Energy_ev -49735.15327

PM7_Dipole_Debye 7.85507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 414.44

PM7_COSMO_Volue_cubic_ang 456.47

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.722398169706377

OPENEYE_Name ~{N}-[[3-chloro-4-[(2~{R})-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluoro-benzamide

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(c(c2)Cl)OC(C(OC(F)(F)F)F)(F)F)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC([C@H](OC(F)(F)F)F)(F)F

InChI 1/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/t14-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,8,12,10,11,9,7,13,15,14,16,17,32,24,25,26,27,28,29,30,31,18,19,20,21,22,23/E:(2,3)(9,10)(19,20)(22,23)(24,25,26)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFClHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s4d7;d5s7;s6d9;s7;;;s15;;s8s14;s13s14;d13;d14;s9s16;s15s17;s10;s11;s15;s16;s16;s17;s17;s17;s12;s1;s2;s3;s4;s5;s6;s15;s18;s19;/rC:-.8675,.4975,0;3.4803,5.995,0;4.3456,6.4963,0;;-.8675,1.5027,0;4.3457,4.4911,0;.8675,1.5027,0;3.4759,4.995,0;5.2154,5.9924,0;.8675,.4975,0;0,2.0104,0;5.2198,4.9872,0;1.735,2.0001,0;2.6054,3.4976,0;6.7268,8.8696,0;6.7282,7.8696,0;6.7239,10.8696,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7297,6.8696,0;6.7253,9.8696,0;1.7328,-.0038,0;0,3.0104,0;5.7268,8.8681,0;7.7282,7.871,0;5.7282,7.8681,0;5.7239,10.8681,0;7.7239,10.871,0;6.7224,11.8696,0;6.0851,4.4859,0;-1.3001,.2469,0;3.0477,6.2457,0;4.3457,6.9963,0;0,-.5,0;-1.3012,1.7514,0;4.3434,3.9911,0;7.2268,8.8703,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates ChEBI39385_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39385_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39385_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39385_s0.sdf

Formula	C₁₇H₉ClF₈N₂O₄
MW	492.72
InChIKey	NJPPVKZQTLUDBO-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
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	6.75
logP	5.8476
PSA	76.66
MR	91.3529
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.12567
PM7_Total_Energy_ev	-7755.60217
PM7_Electronic_Energy_ev	-49735.15327
PM7_Dipole_Debye	7.85507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	414.44
PM7_COSMO_Volue_cubic_ang	456.47
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.722398169706377
OPENEYE_Name	~{N}-[[3-chloro-4-[(2~{R})-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(c(c2)Cl)OC(C(OC(F)(F)F)F)(F)F)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC([C@H](OC(F)(F)F)F)(F)F
InChI	1/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/t14-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,8,12,10,11,9,7,13,15,14,16,17,32,24,25,26,27,28,29,30,31,18,19,20,21,22,23/E:(2,3)(9,10)(19,20)(22,23)(24,25,26)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFClHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s4d7;d5s7;s6d9;s7;;;s15;;s8s14;s13s14;d13;d14;s9s16;s15s17;s10;s11;s15;s16;s16;s17;s17;s17;s12;s1;s2;s3;s4;s5;s6;s15;s18;s19;/rC:-.8675,.4975,0;3.4803,5.995,0;4.3456,6.4963,0;;-.8675,1.5027,0;4.3457,4.4911,0;.8675,1.5027,0;3.4759,4.995,0;5.2154,5.9924,0;.8675,.4975,0;0,2.0104,0;5.2198,4.9872,0;1.735,2.0001,0;2.6054,3.4976,0;6.7268,8.8696,0;6.7282,7.8696,0;6.7239,10.8696,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7297,6.8696,0;6.7253,9.8696,0;1.7328,-.0038,0;0,3.0104,0;5.7268,8.8681,0;7.7282,7.871,0;5.7282,7.8681,0;5.7239,10.8681,0;7.7239,10.871,0;6.7224,11.8696,0;6.0851,4.4859,0;-1.3001,.2469,0;3.0477,6.2457,0;4.3457,6.9963,0;0,-.5,0;-1.3012,1.7514,0;4.3434,3.9911,0;7.2268,8.8703,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	ChEBI39385_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39385_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39385_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39385_s0.sdf