CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06077_p0 (5639)

Formula C₂₄H₂₈FN₃O

MW 393.5

InChIKey HOIIHACBCFLJET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.9844

PSA 26.79

MR 124.677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.56181

PM7_Total_Energy_ev -4644.34001

PM7_Electronic_Energy_ev -40231.74708

PM7_Dipole_Debye 4.00228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.376

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 399.81

PM7_COSMO_Volue_cubic_ang 488.06

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 7.376

PM7_Energy_Gap_ev 6.756

PM7_Global_Hardness_ev 3.378

PM7_Global_Softness_ev 0.2960331557134399

PM7_Chemical_Potential_ev -3.998

PM7_Electronigativity_ev 3.998

PM7_Back_Donation_Energy_ev -0.8445

PM7_Electrophilicity_ev 2.365897572528123

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

SMILES c1cc2c3c(c1)N(CCN3C4C2CN(CC4)CCCC(=O)c5ccc(cc5)F)C

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CC[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

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/t20-,21-/m0/s1

AuxInfo 1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2191,-1.0129,0;-5.1968,-3.0063,0;-4.3277,-1.5046,0;4.3466,-1.511,0;5.2212,-.0073,0;-6.0668,-2.5028,0;-5.1977,-1.0011,0;-4.3317,-2.5047,0;3.4816,-1.0092,0;4.3507,.5,0;3.4837,-.0038,0;-6.0717,-1.4976,0;-3.4662,-3.0056,0;.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;-2.5996,-2.5065,0;-1.7331,-2.0074,0;-.8665,-1.5083,0;2.6097,.5097,0;4.3709,1.5064,0;0,-1.0092,0;-3.4672,-4.0056,0;-6.9372,-.9967,0;5.6512,-1.2644,0;-5.1966,-3.5063,0;-3.8941,-1.2557,0;4.3449,-2.011,0;5.655,.2414,0;-6.4994,-2.7536,0;-5.1957,-.5011,0;.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;-2.8492,-2.0732,0;-2.3501,-2.9397,0;-1.9826,-1.5741,0;-1.4836,-2.4407,0;-1.1161,-1.075,0;-.617,-1.9416,0;

Duplicates DB06077_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p0.sdf

Formula	C₂₄H₂₈FN₃O
MW	393.5
InChIKey	HOIIHACBCFLJET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.9844
PSA	26.79
MR	124.677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.56181
PM7_Total_Energy_ev	-4644.34001
PM7_Electronic_Energy_ev	-40231.74708
PM7_Dipole_Debye	4.00228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.376
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	399.81
PM7_COSMO_Volue_cubic_ang	488.06
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	7.376
PM7_Energy_Gap_ev	6.756
PM7_Global_Hardness_ev	3.378
PM7_Global_Softness_ev	0.2960331557134399
PM7_Chemical_Potential_ev	-3.998
PM7_Electronigativity_ev	3.998
PM7_Back_Donation_Energy_ev	-0.8445
PM7_Electrophilicity_ev	2.365897572528123
OPENEYE_Name	1-(4-fluorophenyl)-4-[(1~{R},4~{S},10~{R},12~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILES	c1cc2c3c(c1)N(CCN3C4C2CN(CC4)CCCC(=O)c5ccc(cc5)F)C
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CC[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
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/t20-,21-/m0/s1
AuxInfo	1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2191,-1.0129,0;-5.1968,-3.0063,0;-4.3277,-1.5046,0;4.3466,-1.511,0;5.2212,-.0073,0;-6.0668,-2.5028,0;-5.1977,-1.0011,0;-4.3317,-2.5047,0;3.4816,-1.0092,0;4.3507,.5,0;3.4837,-.0038,0;-6.0717,-1.4976,0;-3.4662,-3.0056,0;.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;-2.5996,-2.5065,0;-1.7331,-2.0074,0;-.8665,-1.5083,0;2.6097,.5097,0;4.3709,1.5064,0;0,-1.0092,0;-3.4672,-4.0056,0;-6.9372,-.9967,0;5.6512,-1.2644,0;-5.1966,-3.5063,0;-3.8941,-1.2557,0;4.3449,-2.011,0;5.655,.2414,0;-6.4994,-2.7536,0;-5.1957,-.5011,0;.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;-2.8492,-2.0732,0;-2.3501,-2.9397,0;-1.9826,-1.5741,0;-1.4836,-2.4407,0;-1.1161,-1.075,0;-.617,-1.9416,0;
Duplicates	DB06077_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06077_p0.sdf