CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14916 (12113)

Formula C₂₄H₂₄FN₇O

MW 445.5

InChIKey YIDDLAAKOYYGJG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.7569

PSA 90.52

MR 122.855

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.67279

PM7_Total_Energy_ev -5333.19479

PM7_Electronic_Energy_ev -45337.98396

PM7_Dipole_Debye 9.23445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 454.64

PM7_COSMO_Volue_cubic_ang 525.53

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.7780513328303784

OPENEYE_Name 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-~{N}-[6-(4-isopropyl-1,2,4-triazol-3-yl)-2-pyridyl]-4-methyl-benzamide

SMILES c1cc(nc(c1)NC(=O)c2cc(c(cc2F)C)n3cc(nc3)C4CC4)c5nncn5C(C)C

Canonical_SMILES O=C(c1cc(c(cc1F)C)n1cnc(c1)C1CC1)Nc1cccc(n1)c1nncn1C(C)C

InChI 1/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)/f/h29H

InChI_3D 1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)

AuxInfo 1/1/N:22,23,21,1,2,3,18,19,5,4,6,7,8,24,10,20,9,12,13,14,11,15,16,17,33,25,26,27,31,28,29,30,32/E:(1,2)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;s4d10;d5s9;s2;d6;d3;s13;s9;;s18;s14s18s19;s10;;;s22s23;d7s14;d8;d13s15;d16s26;s6s7s11;s8s16s24;s15s17;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3346,1.4873,0;4.3434,3.4924,0;6.1658,.4844,0;6.986,1.881,0;-2.8196,3.2003,0;3.467,1.995,0;5.2109,2.9847,0;5.2021,1.9847,0;3.467,3.0002,0;-.8675,1.5027,0;7.1418,.2667,0;.8675,1.5027,0;-1.735,2.0001,0;2.5995,1.4976,0;6.7054,-1.204,0;7.6002,-1.6505,0;7.5405,-.6504,0;6.0806,3.4783,0;-1.7672,4.407,0;-.3548,4.3347,0;-1.0971,3.6646,0;7.6489,1.1302,0;-3.3203,2.3329,0;0,2.0104,0;-2.6464,1.5878,0;6.0652,1.4796,0;-1.8394,2.9946,0;1.735,2.0001,0;2.5966,.4976,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3324,.9873,0;4.3478,3.9924,0;5.7918,.1525,0;7.0942,2.3691,0;-3.0236,3.6568,0;6.408,-1.6059,0;6.3611,-.8414,0;8.0969,-1.7077,0;7.4578,-2.1298,0;8.0268,-.534,0;5.8338,3.9132,0;6.3274,3.0435,0;6.5155,3.7251,0;-1.396,4.742,0;-2.1383,4.072,0;-2.1022,4.7781,0;-.6898,4.7059,0;-.0198,3.9635,0;.0164,4.6697,0;-.7621,3.2935,0;1.7365,2.5001,0;

Duplicates DB14916

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14916.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14916.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14916.sdf

Formula	C₂₄H₂₄FN₇O
MW	445.5
InChIKey	YIDDLAAKOYYGJG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.7569
PSA	90.52
MR	122.855
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.67279
PM7_Total_Energy_ev	-5333.19479
PM7_Electronic_Energy_ev	-45337.98396
PM7_Dipole_Debye	9.23445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	454.64
PM7_COSMO_Volue_cubic_ang	525.53
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.7780513328303784
OPENEYE_Name	5-(4-cyclopropylimidazol-1-yl)-2-fluoro-~{N}-[6-(4-isopropyl-1,2,4-triazol-3-yl)-2-pyridyl]-4-methyl-benzamide
SMILES	c1cc(nc(c1)NC(=O)c2cc(c(cc2F)C)n3cc(nc3)C4CC4)c5nncn5C(C)C
Canonical_SMILES	O=C(c1cc(c(cc1F)C)n1cnc(c1)C1CC1)Nc1cccc(n1)c1nncn1C(C)C
InChI	1/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)/f/h29H
InChI_3D	1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
AuxInfo	1/1/N:22,23,21,1,2,3,18,19,5,4,6,7,8,24,10,20,9,12,13,14,11,15,16,17,33,25,26,27,31,28,29,30,32/E:(1,2)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;s4d10;d5s9;s2;d6;d3;s13;s9;;s18;s14s18s19;s10;;;s22s23;d7s14;d8;d13s15;d16s26;s6s7s11;s8s16s24;s15s17;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3346,1.4873,0;4.3434,3.4924,0;6.1658,.4844,0;6.986,1.881,0;-2.8196,3.2003,0;3.467,1.995,0;5.2109,2.9847,0;5.2021,1.9847,0;3.467,3.0002,0;-.8675,1.5027,0;7.1418,.2667,0;.8675,1.5027,0;-1.735,2.0001,0;2.5995,1.4976,0;6.7054,-1.204,0;7.6002,-1.6505,0;7.5405,-.6504,0;6.0806,3.4783,0;-1.7672,4.407,0;-.3548,4.3347,0;-1.0971,3.6646,0;7.6489,1.1302,0;-3.3203,2.3329,0;0,2.0104,0;-2.6464,1.5878,0;6.0652,1.4796,0;-1.8394,2.9946,0;1.735,2.0001,0;2.5966,.4976,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3324,.9873,0;4.3478,3.9924,0;5.7918,.1525,0;7.0942,2.3691,0;-3.0236,3.6568,0;6.408,-1.6059,0;6.3611,-.8414,0;8.0969,-1.7077,0;7.4578,-2.1298,0;8.0268,-.534,0;5.8338,3.9132,0;6.3274,3.0435,0;6.5155,3.7251,0;-1.396,4.742,0;-2.1383,4.072,0;-2.1022,4.7781,0;-.6898,4.7059,0;-.0198,3.9635,0;.0164,4.6697,0;-.7621,3.2935,0;1.7365,2.5001,0;
Duplicates	DB14916
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14916.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14916.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14916.sdf