CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07840 (7332)

Formula C₂₁H₁₄F₂N₂O₂

MW 364.35

InChIKey MCTZMJQJFCGZBX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.7477

PSA 54.98

MR 97.8122

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.89382

PM7_Total_Energy_ev -4661.01892

PM7_Electronic_Energy_ev -35821.02046

PM7_Dipole_Debye 3.93907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 323.58

PM7_COSMO_Volue_cubic_ang 413.4

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.3471100454316

OPENEYE_Name [4-(3,5-difluorophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone

SMILES c1cc(cc(c1)OC)C(=O)c2c[nH]c3c2c(ccn3)c4cc(cc(c4)F)F

Canonical_SMILES COc1cccc(c1)C(=O)c1c[nH]c2c1c(ccn2)c1cc(F)cc(c1)F

InChI 1/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)/f/h25H

InChI_3D 1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)

AuxInfo 1/1/N:21,1,2,3,4,9,5,6,7,8,10,14,13,17,18,16,12,15,11,20,19,26,27,22,23,24,25/E:(7,8)(14,15)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;;;s4d11;d5s6s12;s2d7;d10s11;d3s7;s5d8;d6s8;s11;s14s15;;s9d19;s10s19;d20;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;/rC:5.8621,1.6446,0;4.883,1.441,0;6.1741,2.6002,0;;1.7333,2.0092,0;-.0018,2.0118,0;4.5248,3.1387,0;.8679,3.5131,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;.868,1.5079,0;4.2128,2.1832,0;2.6938,.311,0;5.5071,3.3521,0;1.7377,3.0092,0;-.0063,3.0169,0;1.736,-1.0071,0;3.2346,1.9753,0;5.1495,5.0468,0;.868,-1.5037,0;2.6938,-1.3184,0;2.5655,2.7185,0;5.8175,4.3027,0;2.6052,3.5067,0;-.8716,3.5182,0;6.1955,1.2721,0;4.7278,.9657,0;6.6637,2.7019,0;-.4337,.2487,0;2.166,1.7585,0;-.4344,1.7611,0;4.1897,3.5098,0;.8701,4.0131,0;-.4327,-1.2564,0;3.7858,-.5036,0;4.7774,4.7128,0;5.5216,5.3808,0;4.8155,5.4189,0;2.8483,-1.7939,0;

Duplicates DB07840

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07840.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07840.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07840.sdf

Formula	C₂₁H₁₄F₂N₂O₂
MW	364.35
InChIKey	MCTZMJQJFCGZBX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.7477
PSA	54.98
MR	97.8122
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.89382
PM7_Total_Energy_ev	-4661.01892
PM7_Electronic_Energy_ev	-35821.02046
PM7_Dipole_Debye	3.93907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	323.58
PM7_COSMO_Volue_cubic_ang	413.4
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.3471100454316
OPENEYE_Name	[4-(3,5-difluorophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-(3-methoxyphenyl)methanone
SMILES	c1cc(cc(c1)OC)C(=O)c2c[nH]c3c2c(ccn3)c4cc(cc(c4)F)F
Canonical_SMILES	COc1cccc(c1)C(=O)c1c[nH]c2c1c(ccn2)c1cc(F)cc(c1)F
InChI	1/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)/f/h25H
InChI_3D	1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)
AuxInfo	1/1/N:21,1,2,3,4,9,5,6,7,8,10,14,13,17,18,16,12,15,11,20,19,26,27,22,23,24,25/E:(7,8)(14,15)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;;;s4d11;d5s6s12;s2d7;d10s11;d3s7;s5d8;d6s8;s11;s14s15;;s9d19;s10s19;d20;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;/rC:5.8621,1.6446,0;4.883,1.441,0;6.1741,2.6002,0;;1.7333,2.0092,0;-.0018,2.0118,0;4.5248,3.1387,0;.8679,3.5131,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;.868,1.5079,0;4.2128,2.1832,0;2.6938,.311,0;5.5071,3.3521,0;1.7377,3.0092,0;-.0063,3.0169,0;1.736,-1.0071,0;3.2346,1.9753,0;5.1495,5.0468,0;.868,-1.5037,0;2.6938,-1.3184,0;2.5655,2.7185,0;5.8175,4.3027,0;2.6052,3.5067,0;-.8716,3.5182,0;6.1955,1.2721,0;4.7278,.9657,0;6.6637,2.7019,0;-.4337,.2487,0;2.166,1.7585,0;-.4344,1.7611,0;4.1897,3.5098,0;.8701,4.0131,0;-.4327,-1.2564,0;3.7858,-.5036,0;4.7774,4.7128,0;5.5216,5.3808,0;4.8155,5.4189,0;2.8483,-1.7939,0;
Duplicates	DB07840
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07840.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07840.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07840.sdf