CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11741_p0_t0 (9445)

Formula C₂₃H₂₇FN₄O₂

MW 410.49

InChIKey GKEYKDOLBLYGRB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 2.24

logP 3.3709

PSA 68.44

MR 123.009

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.4849

PM7_Total_Energy_ev -4990.59789

PM7_Electronic_Energy_ev -40999.96449

PM7_Dipole_Debye 4.36427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 431.83

PM7_COSMO_Volue_cubic_ang 493.06

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 3.4197564988370504

OPENEYE_Name 5-[2-(diethylamino)ethyl]-2-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-3-methyl-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

SMILES c1cc(cc2c1NC(=O)C2=Cc3c(c4c([nH]3)CCN(C4=O)CCN(CC)CC)C)F

Canonical_SMILES CCN(CCN1CCc2c(C1=O)c(C)c([nH]2)/C=C/1C(=O)Nc2c1cc(F)cc2)CC

InChI 1/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-

AuxInfo 1/1/N:18,19,17,21,22,2,1,15,16,23,20,3,14,6,8,4,11,7,10,9,5,13,12,30,24,25,27,26,29,28/E:(1,2)(4,5)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s5;s11;s9w11;s10;s15;s6;;;;s18;s19;s20;s9s10;s7s13;s12s16s20;s21s22s23;d12;d13;s8;s1;s2;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;6.1258,-2.4422,0;5.1242,-2.5476,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3351,-1.4571,0;2.6938,-.3125,0;6.8716,-3.1084,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2898,-1.1408,0;8.0332,-1.818,0;4.6242,-3.4136,0;11.9537,-4.197,0;9.6322,-6.7681,0;8.5663,-3.472,0;11.0022,-4.5047,0;9.8415,-5.7902,0;9.3085,-4.1422,0;5.4629,-.9538,0;2.6938,1.3169,0;7.8241,-2.8019,0;10.0507,-4.8123,0;6.6642,-4.0867,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.6682,-1.6351,0;7.6844,-.8337,0;7.0542,-.6998,0;8.4964,-2.0062,0;8.2998,-1.395,0;4.1912,-3.1637,0;5.0573,-3.6636,0;4.3743,-3.8467,0;11.7999,-3.7212,0;12.4295,-4.0431,0;12.1076,-4.6727,0;10.1211,-6.8727,0;9.1433,-6.6634,0;9.5276,-7.257,0;8.2312,-3.8431,0;8.9014,-3.1009,0;11.1561,-4.9804,0;10.8484,-4.0289,0;9.3525,-5.6856,0;10.3304,-5.8948,0;9.6436,-3.7711,0;8.9734,-4.5133,0;5.4106,-.4565,0;2.8483,1.7924,0;

Duplicates DB11741_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p0_t0.sdf

Formula	C₂₃H₂₇FN₄O₂
MW	410.49
InChIKey	GKEYKDOLBLYGRB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	2.24
logP	3.3709
PSA	68.44
MR	123.009
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.4849
PM7_Total_Energy_ev	-4990.59789
PM7_Electronic_Energy_ev	-40999.96449
PM7_Dipole_Debye	4.36427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	431.83
PM7_COSMO_Volue_cubic_ang	493.06
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	3.4197564988370504
OPENEYE_Name	5-[2-(diethylamino)ethyl]-2-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-3-methyl-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
SMILES	c1cc(cc2c1NC(=O)C2=Cc3c(c4c([nH]3)CCN(C4=O)CCN(CC)CC)C)F
Canonical_SMILES	CCN(CCN1CCc2c(C1=O)c(C)c([nH]2)/C=C/1C(=O)Nc2c1cc(F)cc2)CC
InChI	1/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-
AuxInfo	1/1/N:18,19,17,21,22,2,1,15,16,23,20,3,14,6,8,4,11,7,10,9,5,13,12,30,24,25,27,26,29,28/E:(1,2)(4,5)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s5;s11;s9w11;s10;s15;s6;;;;s18;s19;s20;s9s10;s7s13;s12s16s20;s21s22s23;d12;d13;s8;s1;s2;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;6.1258,-2.4422,0;5.1242,-2.5476,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3351,-1.4571,0;2.6938,-.3125,0;6.8716,-3.1084,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2898,-1.1408,0;8.0332,-1.818,0;4.6242,-3.4136,0;11.9537,-4.197,0;9.6322,-6.7681,0;8.5663,-3.472,0;11.0022,-4.5047,0;9.8415,-5.7902,0;9.3085,-4.1422,0;5.4629,-.9538,0;2.6938,1.3169,0;7.8241,-2.8019,0;10.0507,-4.8123,0;6.6642,-4.0867,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.6682,-1.6351,0;7.6844,-.8337,0;7.0542,-.6998,0;8.4964,-2.0062,0;8.2998,-1.395,0;4.1912,-3.1637,0;5.0573,-3.6636,0;4.3743,-3.8467,0;11.7999,-3.7212,0;12.4295,-4.0431,0;12.1076,-4.6727,0;10.1211,-6.8727,0;9.1433,-6.6634,0;9.5276,-7.257,0;8.2312,-3.8431,0;8.9014,-3.1009,0;11.1561,-4.9804,0;10.8484,-4.0289,0;9.3525,-5.6856,0;10.3304,-5.8948,0;9.6436,-3.7711,0;8.9734,-4.5133,0;5.4106,-.4565,0;2.8483,1.7924,0;
Duplicates	DB11741_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p0_t0.sdf