CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106268_s0_p7 (6590)

Formula C₂₈H₃₃FN₃O

MW 446.59

InChIKey UHIKBLAHVMJFRO-JKYLICOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.4778

PSA 20.15

MR 143.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.37789

PM7_Total_Energy_ev -5196.33199

PM7_Electronic_Energy_ev -46213.83998

PM7_Dipole_Debye 11.54777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 482.5

PM7_COSMO_Volue_cubic_ang 561.74

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 5.944

PM7_Global_Hardness_ev 2.972

PM7_Global_Softness_ev 0.3364737550471063

PM7_Chemical_Potential_ev -6.851

PM7_Electronigativity_ev 6.851

PM7_Back_Donation_Energy_ev -0.743

PM7_Electrophilicity_ev 7.896399899057873

OPENEYE_Name (2~{S},4~{R})-4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CCC[NH+]4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CC[NH+](CC1)CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2/p+1/fC28H33FN3O/h30H/q+1

InChI_3D 1S/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2/p+1/t26-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,21,22,19,20,25,23,14,18,15,24,16,17,33,31,29,30,32/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s26;s27;s15s19s20;s16s23s25;s21s22s28;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;.8679,-.4977,0;7.9636,8.6762,0;8.8281,7.172,0;.8679,1.5135,0;8.8351,9.1772,0;9.6996,7.6729,0;2.6036,-2.4989,0;7.9645,7.6762,0;1.7371,0,0;1.7358,1.0056,0;9.7075,8.678,0;7.0983,6.1779,0;6.2339,7.682,0;6.2269,5.677,0;5.3624,7.1811,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;7.0975,7.1779,0;2.6038,-.4989,0;5.3547,6.1762,0;2.6012,1.5123,0;10.5745,9.1764,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;.8677,-.9977,0;7.5307,8.9265,0;8.8264,6.672,0;.8679,2.0135,0;8.8346,9.6772,0;10.1314,7.4208,0;7.5908,6.2647,0;7.2689,5.7079,0;5.9136,8.0659,0;6.5567,8.0638,0;6.5483,5.294,0;5.9063,5.2934,0;4.8695,7.0971,0;5.1933,7.6516,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;3.9442,3.7631,0;4.8839,3.421,0;4.2863,4.7027,0;5.226,4.3607,0;4.8626,6.2649,0;

Duplicates CHEMBL106268_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p7.sdf

Formula	C₂₈H₃₃FN₃O
MW	446.59
InChIKey	UHIKBLAHVMJFRO-JKYLICOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.4778
PSA	20.15
MR	143.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.37789
PM7_Total_Energy_ev	-5196.33199
PM7_Electronic_Energy_ev	-46213.83998
PM7_Dipole_Debye	11.54777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	482.5
PM7_COSMO_Volue_cubic_ang	561.74
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	5.944
PM7_Global_Hardness_ev	2.972
PM7_Global_Softness_ev	0.3364737550471063
PM7_Chemical_Potential_ev	-6.851
PM7_Electronigativity_ev	6.851
PM7_Back_Donation_Energy_ev	-0.743
PM7_Electrophilicity_ev	7.896399899057873
OPENEYE_Name	(2~{S},4~{R})-4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCC[NH+]4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CC[NH+](CC1)CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2/p+1/fC28H33FN3O/h30H/q+1
InChI_3D	1S/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2/p+1/t26-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,21,22,19,20,25,23,14,18,15,24,16,17,33,31,29,30,32/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s26;s27;s15s19s20;s16s23s25;s21s22s28;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;.8679,-.4977,0;7.9636,8.6762,0;8.8281,7.172,0;.8679,1.5135,0;8.8351,9.1772,0;9.6996,7.6729,0;2.6036,-2.4989,0;7.9645,7.6762,0;1.7371,0,0;1.7358,1.0056,0;9.7075,8.678,0;7.0983,6.1779,0;6.2339,7.682,0;6.2269,5.677,0;5.3624,7.1811,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;7.0975,7.1779,0;2.6038,-.4989,0;5.3547,6.1762,0;2.6012,1.5123,0;10.5745,9.1764,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;.8677,-.9977,0;7.5307,8.9265,0;8.8264,6.672,0;.8679,2.0135,0;8.8346,9.6772,0;10.1314,7.4208,0;7.5908,6.2647,0;7.2689,5.7079,0;5.9136,8.0659,0;6.5567,8.0638,0;6.5483,5.294,0;5.9063,5.2934,0;4.8695,7.0971,0;5.1933,7.6516,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;3.9442,3.7631,0;4.8839,3.421,0;4.2863,4.7027,0;5.226,4.3607,0;4.8626,6.2649,0;
Duplicates	CHEMBL106268_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p7.sdf