CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12719 (10505)

Formula C₂₅H₂₄F₂N₂O₃

MW 438.48

InChIKey INASOKQDNHHMRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.1101

PSA 62.4

MR 122.501

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.39555

PM7_Total_Energy_ev -5583.94647

PM7_Electronic_Energy_ev -48223.99057

PM7_Dipole_Debye 2.48529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 420.51

PM7_COSMO_Volue_cubic_ang 512.36

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 3.1603489887480416

OPENEYE_Name isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(=CN(CC3(C)C)C(=O)c4ccc(c(c4)F)F)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)C1=CN(CC(c2c1[nH]c1c2cccc1)(C)C)C(=O)c1ccc(c(c1)F)F)C

InChI 1/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

InChI_3D 1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

AuxInfo 1/0/N:23,24,21,22,1,2,3,5,4,6,7,15,19,25,9,8,16,12,13,11,10,14,17,18,20,31,32,26,27,28,29,30/E:(1,2)(3,4)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;s8;d5s8;s6;s7d12;d10;;s14d15;s9;s16;;s10s19;s20;s20;;;s23s24;s11s14;s15s17s19;d17;d18;s18s25;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:5.6259,4.3444,0;6.5389,3.9363,0;4.816,3.7578,0;;6.6419,2.9417,0;-.8675,.4975,0;.8675,1.5027,0;4.9191,2.7631,0;.8675,.4975,0;4.2489,2.0209,0;5.8321,2.355,0;-.8675,1.5027,0;0,2.0104,0;4.7477,1.1542,0;3.425,-.0695,0;4.381,.2238,0;1.7328,-.0038,0;5.0601,-.5102,0;2.5263,1.4923,0;3.2603,2.1714,0;1.8158,3.1593,0;3.627,3.1017,0;5.9804,-1.7022,0;7.4485,-.344,0;6.7144,-1.0231,0;5.7261,1.3607,0;2.5995,.495,0;1.7313,-1.0038,0;4.7639,-1.4653,0;6.0353,-.2891,0;-1.735,2.0001,0;0,3.0104,0;5.5744,4.8417,0;6.9438,4.2296,0;4.3596,3.9618,0;0,-.5,0;7.0984,2.7376,0;-1.3001,.2469,0;1.3012,1.7514,0;3.3497,-.5638,0;2.0483,1.3456,0;2.2769,1.9257,0;1.5336,2.7466,0;2.0981,3.572,0;1.4031,3.4416,0;3.1618,3.2851,0;4.0922,2.9184,0;3.8103,3.5669,0;6.32,-2.0693,0;5.6408,-1.3352,0;5.6134,-2.0418,0;7.1089,.023,0;7.788,-.711,0;7.8155,-.0045,0;7.054,-1.3901,0;6.0972,1.0256,0;

Duplicates DB12719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12719.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12719.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12719.sdf

Formula	C₂₅H₂₄F₂N₂O₃
MW	438.48
InChIKey	INASOKQDNHHMRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.1101
PSA	62.4
MR	122.501
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.39555
PM7_Total_Energy_ev	-5583.94647
PM7_Electronic_Energy_ev	-48223.99057
PM7_Dipole_Debye	2.48529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	420.51
PM7_COSMO_Volue_cubic_ang	512.36
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	3.1603489887480416
OPENEYE_Name	isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(=CN(CC3(C)C)C(=O)c4ccc(c(c4)F)F)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)C1=CN(CC(c2c1[nH]c1c2cccc1)(C)C)C(=O)c1ccc(c(c1)F)F)C
InChI	1/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChI_3D	1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
AuxInfo	1/0/N:23,24,21,22,1,2,3,5,4,6,7,15,19,25,9,8,16,12,13,11,10,14,17,18,20,31,32,26,27,28,29,30/E:(1,2)(3,4)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;s8;d5s8;s6;s7d12;d10;;s14d15;s9;s16;;s10s19;s20;s20;;;s23s24;s11s14;s15s17s19;d17;d18;s18s25;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:5.6259,4.3444,0;6.5389,3.9363,0;4.816,3.7578,0;;6.6419,2.9417,0;-.8675,.4975,0;.8675,1.5027,0;4.9191,2.7631,0;.8675,.4975,0;4.2489,2.0209,0;5.8321,2.355,0;-.8675,1.5027,0;0,2.0104,0;4.7477,1.1542,0;3.425,-.0695,0;4.381,.2238,0;1.7328,-.0038,0;5.0601,-.5102,0;2.5263,1.4923,0;3.2603,2.1714,0;1.8158,3.1593,0;3.627,3.1017,0;5.9804,-1.7022,0;7.4485,-.344,0;6.7144,-1.0231,0;5.7261,1.3607,0;2.5995,.495,0;1.7313,-1.0038,0;4.7639,-1.4653,0;6.0353,-.2891,0;-1.735,2.0001,0;0,3.0104,0;5.5744,4.8417,0;6.9438,4.2296,0;4.3596,3.9618,0;0,-.5,0;7.0984,2.7376,0;-1.3001,.2469,0;1.3012,1.7514,0;3.3497,-.5638,0;2.0483,1.3456,0;2.2769,1.9257,0;1.5336,2.7466,0;2.0981,3.572,0;1.4031,3.4416,0;3.1618,3.2851,0;4.0922,2.9184,0;3.8103,3.5669,0;6.32,-2.0693,0;5.6408,-1.3352,0;5.6134,-2.0418,0;7.1089,.023,0;7.788,-.711,0;7.8155,-.0045,0;7.054,-1.3901,0;6.0972,1.0256,0;
Duplicates	DB12719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12719.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12719.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12719.sdf