CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15138_p7 (12264)

Formula C₂₅H₂₅F₃N₂O₂

MW 442.48

InChIKey DFBDRVGWBHBJNR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 5.7801

PSA 57.53

MR 123.894

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.83015

PM7_Total_Energy_ev -5764.99915

PM7_Electronic_Energy_ev -49101.06485

PM7_Dipole_Debye 32.96939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.29

PM7_LUMO_Energy_ev -1.831

PM7_COSMO_Area_square_ang 426.95

PM7_COSMO_Volue_cubic_ang 517.26

PM7_Electron_Affinity_ev 1.831

PM7_Ionization_Energy_ev 7.29

PM7_Energy_Gap_ev 5.459

PM7_Global_Hardness_ev 2.7295

PM7_Global_Softness_ev 0.3663674665689687

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -0.682375

PM7_Electrophilicity_ev 3.809884640043964

OPENEYE_Name (~{E})-3-[3,5-difluoro-4-[(1~{R},2~{R},3~{R})-2-(2-fluoro-2-methyl-propyl)-3-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]phenyl]prop-2-enoate

SMILES c1ccc2c(c1)c3c([nH]2)C([NH+](C(C3)C)CC(C)(C)F)c4c(cc(cc4F)C=CC(=O)[O-])F

Canonical_SMILES OC(=O)/C=C/c1cc(F)c(c(c1)F)[C@@H]1c2[nH]c3c(c2C[C@H]([N@H+]1CC(F)(C)C)C)cccc3

InChI 1/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/f/h30H

InChI_3D 1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/p+1/b9-8+/t14-,24-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,15,16,18,5,6,24,20,8,7,9,12,13,11,17,10,14,19,25,30,31,32,26,27,28,29/E:(2,3)(11,12)(18,19)(26,27)(31,32)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-FFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;;d4s7;s5d10;d6s10;d9;s8;w15;s16;s9;s10s14;s18;s20;;;;s22s23s24;s11s14;s19s20s24;d17;s17;s12;s13;s25;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.9218,4.3906,0;3.5285,5.0458,0;1.6513,.5386,0;2.5326,5.1824,0;2.6563,.5419,0;3.2926,3.3269,0;1.3429,1.4971,0;2.2968,3.4635,0;3.9135,4.1173,0;2.9705,1.497,0;2.1536,6.1078,0;1.1627,6.2423,0;.7837,7.1677,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;6.0425,-.2422,0;7.0987,2.5169,0;6.924,3.9203,0;5.6953,2.3423,0;6.3096,3.1313,0;2.1552,2.0893,0;4.6201,.9615,0;1.3957,7.9586,0;-.2072,7.3022,0;1.6825,2.6744,0;4.9043,3.9814,0;5.5206,3.7457,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;1.4264,4.4585,0;3.8338,5.4417,0;2.4596,6.5033,0;.8567,5.8468,0;3.512,-.6693,0;2.9011,-.4691,0;4.3724,1.9699,0;4.3263,-.4984,0;6.112,.2529,0;5.9729,-.7373,0;6.5376,-.3118,0;6.7915,2.1224,0;7.4058,2.9114,0;7.4932,2.2097,0;7.3185,3.6131,0;6.5295,4.2275,0;7.2312,4.3148,0;6.0898,2.0351,0;5.3008,2.6495,0;2.1548,2.5893,0;5.0619,.7274,0;

Duplicates DB15138_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15138_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15138_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15138_p7.sdf

Formula	C₂₅H₂₅F₃N₂O₂
MW	442.48
InChIKey	DFBDRVGWBHBJNR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	5.7801
PSA	57.53
MR	123.894
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.83015
PM7_Total_Energy_ev	-5764.99915
PM7_Electronic_Energy_ev	-49101.06485
PM7_Dipole_Debye	32.96939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.29
PM7_LUMO_Energy_ev	-1.831
PM7_COSMO_Area_square_ang	426.95
PM7_COSMO_Volue_cubic_ang	517.26
PM7_Electron_Affinity_ev	1.831
PM7_Ionization_Energy_ev	7.29
PM7_Energy_Gap_ev	5.459
PM7_Global_Hardness_ev	2.7295
PM7_Global_Softness_ev	0.3663674665689687
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-0.682375
PM7_Electrophilicity_ev	3.809884640043964
OPENEYE_Name	(~{E})-3-[3,5-difluoro-4-[(1~{R},2~{R},3~{R})-2-(2-fluoro-2-methyl-propyl)-3-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]phenyl]prop-2-enoate
SMILES	c1ccc2c(c1)c3c([nH]2)C([NH+](C(C3)C)CC(C)(C)F)c4c(cc(cc4F)C=CC(=O)[O-])F
Canonical_SMILES	OC(=O)/C=C/c1cc(F)c(c(c1)F)[C@@H]1c2[nH]c3c(c2C[C@H]([N@H+]1CC(F)(C)C)C)cccc3
InChI	1/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/f/h30H
InChI_3D	1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/p+1/b9-8+/t14-,24-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,15,16,18,5,6,24,20,8,7,9,12,13,11,17,10,14,19,25,30,31,32,26,27,28,29/E:(2,3)(11,12)(18,19)(26,27)(31,32)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-FFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;;d4s7;s5d10;d6s10;d9;s8;w15;s16;s9;s10s14;s18;s20;;;;s22s23s24;s11s14;s19s20s24;d17;s17;s12;s13;s25;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.9218,4.3906,0;3.5285,5.0458,0;1.6513,.5386,0;2.5326,5.1824,0;2.6563,.5419,0;3.2926,3.3269,0;1.3429,1.4971,0;2.2968,3.4635,0;3.9135,4.1173,0;2.9705,1.497,0;2.1536,6.1078,0;1.1627,6.2423,0;.7837,7.1677,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;6.0425,-.2422,0;7.0987,2.5169,0;6.924,3.9203,0;5.6953,2.3423,0;6.3096,3.1313,0;2.1552,2.0893,0;4.6201,.9615,0;1.3957,7.9586,0;-.2072,7.3022,0;1.6825,2.6744,0;4.9043,3.9814,0;5.5206,3.7457,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;1.4264,4.4585,0;3.8338,5.4417,0;2.4596,6.5033,0;.8567,5.8468,0;3.512,-.6693,0;2.9011,-.4691,0;4.3724,1.9699,0;4.3263,-.4984,0;6.112,.2529,0;5.9729,-.7373,0;6.5376,-.3118,0;6.7915,2.1224,0;7.4058,2.9114,0;7.4932,2.2097,0;7.3185,3.6131,0;6.5295,4.2275,0;7.2312,4.3148,0;6.0898,2.0351,0;5.3008,2.6495,0;2.1548,2.5893,0;5.0619,.7274,0;
Duplicates	DB15138_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15138_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15138_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15138_p7.sdf