CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13019_p7_t0 (10782)

Formula C₂₅H₃₀FN₄O₄

MW 469.54

InChIKey MCTXSDCWFQAGFS-BBPAUYDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.2644

PSA 99.1

MR 137.633

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.52047

PM7_Total_Energy_ev -5861.11861

PM7_Electronic_Energy_ev -51100.50522

PM7_Dipole_Debye 23.49682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.458

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 465.55

PM7_COSMO_Volue_cubic_ang 549.44

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 10.458

PM7_Energy_Gap_ev 6.826

PM7_Global_Hardness_ev 3.413

PM7_Global_Softness_ev 0.2929973630237328

PM7_Chemical_Potential_ev -7.045

PM7_Electronigativity_ev 7.045

PM7_Back_Donation_Energy_ev -0.85325

PM7_Electrophilicity_ev 7.27102622326399

OPENEYE_Name 2-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-5-[(2~{S})-2-hydroxy-3-morpholin-4-ium-4-yl-propyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

SMILES c1cc(cc2c1NC(=O)C2=Cc3c(c4c([nH]3)CCCN(C4=O)CC(C[NH+]5CCOCC5)O)C)F

Canonical_SMILES O[C@@H](CN1CCCc2c(C1=O)c(C)c([nH]2)/C=C/1C(=O)Nc2c1cc(F)cc2)C[NH+]1CCOCC1

InChI 1/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/p+1/fC25H30FN4O4/h28-29H/q+1

InChI_3D 1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/p+1/b19-12-/t17-/m1/s1

AuxInfo 1/1/N:22,16,15,2,1,17,18,19,20,21,3,14,24,23,6,8,25,4,11,7,10,9,5,13,12,34,26,27,29,28,33,31,30,32/E:(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s5;s11;s9w11;s10;s15;s16;;;s18;s19;s6;;;s23s24;s9s10;s7s13;s12s17s23;s18s19s24;d12;d13;s20s21;s25;s8;s1;s2;s3;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;s29;/rC:8.1698,2.2515,0;8.9097,1.5704,0;7.7416,.286,0;6.9992,.9559,0;2.1989,-.4923,0;3.15,-.8066,0;7.2135,1.9398,0;8.6957,.5876,0;3.7428,.0008,0;2.2003,.5077,0;5.9971,.8556,0;1.4131,-1.1217,0;5.5921,1.7777,0;5.4928,-.0079,0;1.4123,1.1345,0;.4318,.9084,0;;-2.8317,-5.5747,0;-3.1811,-3.8752,0;-3.8164,-5.777,0;-4.1657,-4.0776,0;3.4543,-1.7592,0;-.1877,-1.6876,0;-1.4311,-3.2541,0;-.8094,-2.4708,0;3.1582,.8139,0;6.3439,2.4477,0;.434,-.9043,0;-2.5191,-4.6248,0;1.6395,-2.0957,0;4.615,1.9906,0;-4.4883,-5.0295,0;-.0262,-3.0925,0;9.4345,-.0863,0;8.2762,2.74,0;9.3865,1.7211,0;7.6355,-.2026,0;5.7406,-.4422,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;-2.3369,-5.6466,0;-2.8172,-6.0744,0;-3.3648,-3.4102,0;-2.7548,-3.6139,0;-3.6313,-6.2415,0;-4.2411,-6.0408,0;-4.66,-4.0027,0;-4.1788,-3.5777,0;3.9306,-1.6071,0;2.978,-1.9113,0;3.6064,-2.2355,0;-.5793,-1.3767,0;.2039,-1.9984,0;-1.0395,-3.5649,0;-1.8227,-2.9432,0;-1.201,-2.16,0;3.315,1.2887,0;6.2941,2.9452,0;.4389,-2.9088,0;-2.079,-4.862,0;

Duplicates DB13019_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13019_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13019_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13019_p7_t0.sdf

Formula	C₂₅H₃₀FN₄O₄
MW	469.54
InChIKey	MCTXSDCWFQAGFS-BBPAUYDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.2644
PSA	99.1
MR	137.633
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.52047
PM7_Total_Energy_ev	-5861.11861
PM7_Electronic_Energy_ev	-51100.50522
PM7_Dipole_Debye	23.49682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.458
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	465.55
PM7_COSMO_Volue_cubic_ang	549.44
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	10.458
PM7_Energy_Gap_ev	6.826
PM7_Global_Hardness_ev	3.413
PM7_Global_Softness_ev	0.2929973630237328
PM7_Chemical_Potential_ev	-7.045
PM7_Electronigativity_ev	7.045
PM7_Back_Donation_Energy_ev	-0.85325
PM7_Electrophilicity_ev	7.27102622326399
OPENEYE_Name	2-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-5-[(2~{S})-2-hydroxy-3-morpholin-4-ium-4-yl-propyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILES	c1cc(cc2c1NC(=O)C2=Cc3c(c4c([nH]3)CCCN(C4=O)CC(C[NH+]5CCOCC5)O)C)F
Canonical_SMILES	O[C@@H](CN1CCCc2c(C1=O)c(C)c([nH]2)/C=C/1C(=O)Nc2c1cc(F)cc2)C[NH+]1CCOCC1
InChI	1/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/p+1/fC25H30FN4O4/h28-29H/q+1
InChI_3D	1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/p+1/b19-12-/t17-/m1/s1
AuxInfo	1/1/N:22,16,15,2,1,17,18,19,20,21,3,14,24,23,6,8,25,4,11,7,10,9,5,13,12,34,26,27,29,28,33,31,30,32/E:(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s5;s11;s9w11;s10;s15;s16;;;s18;s19;s6;;;s23s24;s9s10;s7s13;s12s17s23;s18s19s24;d12;d13;s20s21;s25;s8;s1;s2;s3;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;s29;/rC:8.1698,2.2515,0;8.9097,1.5704,0;7.7416,.286,0;6.9992,.9559,0;2.1989,-.4923,0;3.15,-.8066,0;7.2135,1.9398,0;8.6957,.5876,0;3.7428,.0008,0;2.2003,.5077,0;5.9971,.8556,0;1.4131,-1.1217,0;5.5921,1.7777,0;5.4928,-.0079,0;1.4123,1.1345,0;.4318,.9084,0;;-2.8317,-5.5747,0;-3.1811,-3.8752,0;-3.8164,-5.777,0;-4.1657,-4.0776,0;3.4543,-1.7592,0;-.1877,-1.6876,0;-1.4311,-3.2541,0;-.8094,-2.4708,0;3.1582,.8139,0;6.3439,2.4477,0;.434,-.9043,0;-2.5191,-4.6248,0;1.6395,-2.0957,0;4.615,1.9906,0;-4.4883,-5.0295,0;-.0262,-3.0925,0;9.4345,-.0863,0;8.2762,2.74,0;9.3865,1.7211,0;7.6355,-.2026,0;5.7406,-.4422,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;-2.3369,-5.6466,0;-2.8172,-6.0744,0;-3.3648,-3.4102,0;-2.7548,-3.6139,0;-3.6313,-6.2415,0;-4.2411,-6.0408,0;-4.66,-4.0027,0;-4.1788,-3.5777,0;3.9306,-1.6071,0;2.978,-1.9113,0;3.6064,-2.2355,0;-.5793,-1.3767,0;.2039,-1.9984,0;-1.0395,-3.5649,0;-1.8227,-2.9432,0;-1.201,-2.16,0;3.315,1.2887,0;6.2941,2.9452,0;.4389,-2.9088,0;-2.079,-4.862,0;
Duplicates	DB13019_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13019_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13019_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13019_p7_t0.sdf