CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106347_s0_p7 (6673)

Formula C₂₈H₃₁FN₃O₂

MW 460.57

InChIKey TWCRYFHWLRQCMK-MCBAZVBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.118

PSA 37.22

MR 143.993

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.4077

PM7_Total_Energy_ev -5464.79153

PM7_Electronic_Energy_ev -48468.85831

PM7_Dipole_Debye 14.25546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.578

PM7_LUMO_Energy_ev -3.966

PM7_COSMO_Area_square_ang 486.52

PM7_COSMO_Volue_cubic_ang 567.28

PM7_Electron_Affinity_ev 3.966

PM7_Ionization_Energy_ev 10.578

PM7_Energy_Gap_ev 6.612

PM7_Global_Hardness_ev 3.306

PM7_Global_Softness_ev 0.3024803387779794

PM7_Chemical_Potential_ev -7.272

PM7_Electronigativity_ev 7.272

PM7_Back_Donation_Energy_ev -0.8265

PM7_Electrophilicity_ev 7.997880217785844

OPENEYE_Name [(2~{S})-2-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)N2c3ccccc3OC(C2)CCC[NH+]4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CC[NH+](CC1)CCC[C@@H]1Oc2ccccc2N(C1)C(=O)c1ccccc1

InChI 1/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2/p+1/fC28H31FN3O2/h30H/q+1

InChI_3D 1S/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2/p+1/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,22,23,20,21,24,14,18,15,25,16,17,19,34,31,30,29,32,33/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s14;;;s20;s21;;s24;s25;s26;s27;s16s19s24;s15s20s21;s22s23s28;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s31;/rC:5.8602,-3.3793,0;5.8632,-2.3793,0;4.9955,-3.8818,0;;0,1.0056,0;4.9927,-1.8767,0;4.1251,-3.3791,0;.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;4.1192,-2.374,0;7.9645,7.6762,0;1.7371,0,0;1.7358,1.0056,0;9.7075,8.678,0;2.6037,-1.4989,0;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;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;2.6038,-.4989,0;7.0975,7.1779,0;5.3547,6.1762,0;1.7377,-1.9988,0;2.6012,1.5123,0;10.5745,9.1764,0;6.2932,-3.6294,0;6.2966,-2.13,0;4.9962,-4.3818,0;-.4326,-.2506,0;-.4337,1.2543,0;4.9942,-1.3767,0;3.6928,-3.6304,0;.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;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 CHEMBL106347_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p7.sdf

Formula	C₂₈H₃₁FN₃O₂
MW	460.57
InChIKey	TWCRYFHWLRQCMK-MCBAZVBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.118
PSA	37.22
MR	143.993
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.4077
PM7_Total_Energy_ev	-5464.79153
PM7_Electronic_Energy_ev	-48468.85831
PM7_Dipole_Debye	14.25546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.578
PM7_LUMO_Energy_ev	-3.966
PM7_COSMO_Area_square_ang	486.52
PM7_COSMO_Volue_cubic_ang	567.28
PM7_Electron_Affinity_ev	3.966
PM7_Ionization_Energy_ev	10.578
PM7_Energy_Gap_ev	6.612
PM7_Global_Hardness_ev	3.306
PM7_Global_Softness_ev	0.3024803387779794
PM7_Chemical_Potential_ev	-7.272
PM7_Electronigativity_ev	7.272
PM7_Back_Donation_Energy_ev	-0.8265
PM7_Electrophilicity_ev	7.997880217785844
OPENEYE_Name	[(2~{S})-2-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2c3ccccc3OC(C2)CCC[NH+]4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CC[NH+](CC1)CCC[C@@H]1Oc2ccccc2N(C1)C(=O)c1ccccc1
InChI	1/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2/p+1/fC28H31FN3O2/h30H/q+1
InChI_3D	1S/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2/p+1/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,22,23,20,21,24,14,18,15,25,16,17,19,34,31,30,29,32,33/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s14;;;s20;s21;;s24;s25;s26;s27;s16s19s24;s15s20s21;s22s23s28;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s31;/rC:5.8602,-3.3793,0;5.8632,-2.3793,0;4.9955,-3.8818,0;;0,1.0056,0;4.9927,-1.8767,0;4.1251,-3.3791,0;.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;4.1192,-2.374,0;7.9645,7.6762,0;1.7371,0,0;1.7358,1.0056,0;9.7075,8.678,0;2.6037,-1.4989,0;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;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;2.6038,-.4989,0;7.0975,7.1779,0;5.3547,6.1762,0;1.7377,-1.9988,0;2.6012,1.5123,0;10.5745,9.1764,0;6.2932,-3.6294,0;6.2966,-2.13,0;4.9962,-4.3818,0;-.4326,-.2506,0;-.4337,1.2543,0;4.9942,-1.3767,0;3.6928,-3.6304,0;.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;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	CHEMBL106347_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p7.sdf