CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15247_t1 (12337)

Formula C₂₃H₂₆FN₅O₃

MW 439.49

InChIKey HMBCIFGNYUGKBK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 1.7027

PSA 104.46

MR 124.398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.34982

PM7_Total_Energy_ev -5457.08269

PM7_Electronic_Energy_ev -46393.85222

PM7_Dipole_Debye 3.33573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.991

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 444.79

PM7_COSMO_Volue_cubic_ang 523.05

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 7.991

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 2.783921060050747

OPENEYE_Name (5~{E})-~{N}-[(3~{S})-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-4-methyl-2-methylene-pyrrole-3-carboxamide

SMILES c1cc(cc2c1[nH]c(c2C=c3c(c(c(=C)[nH]3)C(=O)NC4CCN(C4)C(=O)N(C)C)C)O)F

Canonical_SMILES Fc1ccc2c(c1)c(/C=c1/[nH]c(=C)c(c1C)C(=O)N[C@H]1CCN(C1)C(=O)N(C)C)c([nH]2)O

InChI 1/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25,27,30H,2,7-8,11H2,1,3-4H3,(H,26,31)/f/h26H

InChI_3D 1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25,27,30H,2,7-8,11H2,1,3-4H3,(H,26,31)/b19-10+/t15-/m0/s1

AuxInfo 1/1/N:20,21,22,23,2,1,16,17,3,13,18,6,10,8,19,4,11,7,9,5,12,14,15,32,24,27,25,28,26,29,30,31/E:(3,4)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s1d4;s2d3;s6;s5;s4;d11;w9s11;s5;;;s16;;s16s18;s6;d10;;;s9s10;s7s12;s15s17s18;s14s19;s15s22s23;s12;d14;d15;s8;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s27;s29;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;7.3504,-6.0714,0;9.2463,-4.305,0;8.9362,-5.2557,0;7.6243,-4.3055,0;8.4352,-3.7175,0;4.2474,-4.0574,0;7.24,-1.0555,0;7.1746,-7.7944,0;8.7547,-7.0852,0;5.4618,-.9561,0;2.6938,1.3169,0;7.9358,-5.2606,0;7.7661,-2.9743,0;7.7599,-6.9837,0;4.2858,.5024,0;6.4788,-4.1331,0;6.3556,-5.9698,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.6682,-1.6351,0;9.496,-3.8719,0;9.703,-4.5085,0;9.4253,-5.3592,0;8.8853,-5.7531,0;7.1676,-4.509,0;7.3744,-3.8724,0;8.7695,-3.3458,0;4.6803,-4.3075,0;3.8144,-3.8073,0;3.9973,-4.4904,0;7.6439,-1.3501,0;7.2932,-.5583,0;6.7692,-7.5018,0;7.5799,-8.0871,0;6.8819,-8.1998,0;8.704,-7.5826,0;8.8055,-6.5878,0;9.2522,-7.136,0;5.411,-.4587,0;2.8483,1.7924,0;7.9207,-2.4988,0;4.5358,.9354,0;

Duplicates DB15247_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15247_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15247_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15247_t1.sdf

Formula	C₂₃H₂₆FN₅O₃
MW	439.49
InChIKey	HMBCIFGNYUGKBK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	1.7027
PSA	104.46
MR	124.398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.34982
PM7_Total_Energy_ev	-5457.08269
PM7_Electronic_Energy_ev	-46393.85222
PM7_Dipole_Debye	3.33573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.991
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	444.79
PM7_COSMO_Volue_cubic_ang	523.05
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	7.991
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	2.783921060050747
OPENEYE_Name	(5~{E})-~{N}-[(3~{S})-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-4-methyl-2-methylene-pyrrole-3-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2C=c3c(c(c(=C)[nH]3)C(=O)NC4CCN(C4)C(=O)N(C)C)C)O)F
Canonical_SMILES	Fc1ccc2c(c1)c(/C=c1/[nH]c(=C)c(c1C)C(=O)N[C@H]1CCN(C1)C(=O)N(C)C)c([nH]2)O
InChI	1/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25,27,30H,2,7-8,11H2,1,3-4H3,(H,26,31)/f/h26H
InChI_3D	1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25,27,30H,2,7-8,11H2,1,3-4H3,(H,26,31)/b19-10+/t15-/m0/s1
AuxInfo	1/1/N:20,21,22,23,2,1,16,17,3,13,18,6,10,8,19,4,11,7,9,5,12,14,15,32,24,27,25,28,26,29,30,31/E:(3,4)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s1d4;s2d3;s6;s5;s4;d11;w9s11;s5;;;s16;;s16s18;s6;d10;;;s9s10;s7s12;s15s17s18;s14s19;s15s22s23;s12;d14;d15;s8;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s27;s29;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;7.3504,-6.0714,0;9.2463,-4.305,0;8.9362,-5.2557,0;7.6243,-4.3055,0;8.4352,-3.7175,0;4.2474,-4.0574,0;7.24,-1.0555,0;7.1746,-7.7944,0;8.7547,-7.0852,0;5.4618,-.9561,0;2.6938,1.3169,0;7.9358,-5.2606,0;7.7661,-2.9743,0;7.7599,-6.9837,0;4.2858,.5024,0;6.4788,-4.1331,0;6.3556,-5.9698,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.6682,-1.6351,0;9.496,-3.8719,0;9.703,-4.5085,0;9.4253,-5.3592,0;8.8853,-5.7531,0;7.1676,-4.509,0;7.3744,-3.8724,0;8.7695,-3.3458,0;4.6803,-4.3075,0;3.8144,-3.8073,0;3.9973,-4.4904,0;7.6439,-1.3501,0;7.2932,-.5583,0;6.7692,-7.5018,0;7.5799,-8.0871,0;6.8819,-8.1998,0;8.704,-7.5826,0;8.8055,-6.5878,0;9.2522,-7.136,0;5.411,-.4587,0;2.8483,1.7924,0;7.9207,-2.4988,0;4.5358,.9354,0;
Duplicates	DB15247_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15247_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15247_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15247_t1.sdf