CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06077_p7 (5640)

Formula C₂₄H₂₉FN₃O

MW 394.51

InChIKey HOIIHACBCFLJET-MQHBIHIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.1986

PSA 27.99

MR 125.639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.57283

PM7_Total_Energy_ev -4652.13772

PM7_Electronic_Energy_ev -40579.4454

PM7_Dipole_Debye 4.91531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 403.75

PM7_COSMO_Volue_cubic_ang 483.75

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 6.253

PM7_Global_Hardness_ev 3.1265

PM7_Global_Softness_ev 0.31984647369262753

PM7_Chemical_Potential_ev -6.7985

PM7_Electronigativity_ev 6.7985

PM7_Back_Donation_Energy_ev -0.781625

PM7_Electrophilicity_ev 7.3915883975691665

OPENEYE_Name 1-(4-fluorophenyl)-4-[(1~{R},4~{S},10~{R},12~{R},15~{S})-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

SMILES c1cc2c3c(c1)N(CCN3C4C2C[NH+](CC4)CCCC(=O)c5ccc(cc5)F)C

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C

InChI 1/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/p+1/fC24H29FN3O/h27H/q+1

InChI_3D 1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/p+1/t20-,21-/m0/s1

AuxInfo 1/1/N:21,1,23,4,5,22,2,3,6,7,14,24,15,17,16,18,8,12,9,19,20,10,13,11,29,26,27,25,28/E:(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;d9s10;s6d7;s8;;s14;;s16;;s9s18;s14s19;;s13;s22;s23;s11s16s20;s10s17s21;s15s18s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:5.2191,-1.0129,0;-2.9565,-6.583,0;-3.2554,-4.8739,0;4.3466,-1.511,0;5.2212,-.0073,0;-3.9467,-6.7561,0;-4.2456,-5.0471,0;-2.6159,-5.6427,0;3.4816,-1.0092,0;4.3507,.5,0;3.4837,-.0038,0;-4.5962,-5.9891,0;-1.6308,-5.4705,0;.8746,.5018,0;;2.6126,1.5205,0;3.497,2.0198,0;.8746,-1.5166,0;1.7439,-1.0092,0;1.7439,0,0;5.2438,1.9944,0;-1.2875,-4.5312,0;-.9442,-3.592,0;-.6008,-2.6528,0;2.6097,.5097,0;4.3709,1.5064,0;0,-1.0092,0;-.9891,-6.2374,0;-5.5813,-6.1613,0;5.6512,-1.2644,0;-2.6351,-6.966,0;-3.083,-4.4046,0;4.3449,-2.011,0;5.655,.2414,0;-4.117,-7.2262,0;-4.5653,-4.6627,0;.5539,.8854,0;1.1963,.8845,0;-.4925,-.0864,0;-.1702,.4702,0;2.1198,1.4362,0;2.4451,1.9916,0;3.179,2.4057,0;3.8215,2.4002,0;1.1969,-1.8988,0;.5533,-1.8997,0;2.2439,-1.0092,0;1.3109,-.25,0;5.4877,1.558,0;4.9998,2.4308,0;5.6802,2.2384,0;-1.7571,-4.3596,0;-.8179,-4.7029,0;-1.4138,-3.4204,0;-.4746,-3.7637,0;-1.0704,-2.4812,0;-.1312,-2.8245,0;-.4923,-.922,0;

Duplicates DB06077_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p7.sdf

Formula	C₂₄H₂₉FN₃O
MW	394.51
InChIKey	HOIIHACBCFLJET-MQHBIHIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.1986
PSA	27.99
MR	125.639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.57283
PM7_Total_Energy_ev	-4652.13772
PM7_Electronic_Energy_ev	-40579.4454
PM7_Dipole_Debye	4.91531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	403.75
PM7_COSMO_Volue_cubic_ang	483.75
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	6.253
PM7_Global_Hardness_ev	3.1265
PM7_Global_Softness_ev	0.31984647369262753
PM7_Chemical_Potential_ev	-6.7985
PM7_Electronigativity_ev	6.7985
PM7_Back_Donation_Energy_ev	-0.781625
PM7_Electrophilicity_ev	7.3915883975691665
OPENEYE_Name	1-(4-fluorophenyl)-4-[(1~{R},4~{S},10~{R},12~{R},15~{S})-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILES	c1cc2c3c(c1)N(CCN3C4C2C[NH+](CC4)CCCC(=O)c5ccc(cc5)F)C
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C
InChI	1/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/p+1/fC24H29FN3O/h27H/q+1
InChI_3D	1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/p+1/t20-,21-/m0/s1
AuxInfo	1/1/N:21,1,23,4,5,22,2,3,6,7,14,24,15,17,16,18,8,12,9,19,20,10,13,11,29,26,27,25,28/E:(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;d9s10;s6d7;s8;;s14;;s16;;s9s18;s14s19;;s13;s22;s23;s11s16s20;s10s17s21;s15s18s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:5.2191,-1.0129,0;-2.9565,-6.583,0;-3.2554,-4.8739,0;4.3466,-1.511,0;5.2212,-.0073,0;-3.9467,-6.7561,0;-4.2456,-5.0471,0;-2.6159,-5.6427,0;3.4816,-1.0092,0;4.3507,.5,0;3.4837,-.0038,0;-4.5962,-5.9891,0;-1.6308,-5.4705,0;.8746,.5018,0;;2.6126,1.5205,0;3.497,2.0198,0;.8746,-1.5166,0;1.7439,-1.0092,0;1.7439,0,0;5.2438,1.9944,0;-1.2875,-4.5312,0;-.9442,-3.592,0;-.6008,-2.6528,0;2.6097,.5097,0;4.3709,1.5064,0;0,-1.0092,0;-.9891,-6.2374,0;-5.5813,-6.1613,0;5.6512,-1.2644,0;-2.6351,-6.966,0;-3.083,-4.4046,0;4.3449,-2.011,0;5.655,.2414,0;-4.117,-7.2262,0;-4.5653,-4.6627,0;.5539,.8854,0;1.1963,.8845,0;-.4925,-.0864,0;-.1702,.4702,0;2.1198,1.4362,0;2.4451,1.9916,0;3.179,2.4057,0;3.8215,2.4002,0;1.1969,-1.8988,0;.5533,-1.8997,0;2.2439,-1.0092,0;1.3109,-.25,0;5.4877,1.558,0;4.9998,2.4308,0;5.6802,2.2384,0;-1.7571,-4.3596,0;-.8179,-4.7029,0;-1.4138,-3.4204,0;-.4746,-3.7637,0;-1.0704,-2.4812,0;-.1312,-2.8245,0;-.4923,-.922,0;
Duplicates	DB06077_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p7.sdf