CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110132_s0_p0 (10928)

Formula C₂₆H₂₈FN₃O

MW 417.53

InChIKey GURFIWZWMOTTEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.4834

PSA 18.95

MR 132.995

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.24979

PM7_Total_Energy_ev -4889.24541

PM7_Electronic_Energy_ev -42265.06252

PM7_Dipole_Debye 1.73298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.826

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 438.04

PM7_COSMO_Volue_cubic_ang 515.69

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 7.826

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -3.956

PM7_Electronigativity_ev 3.956

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.0219555555555555

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

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CN4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)C[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2

InChI_3D 1S/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2/t24-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,13,9,10,21,22,19,20,25,26,23,14,18,15,24,16,17,31,29,27,28,30/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s15s19s20;s16s23s25;s21s22s26;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;/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;4.7987,7.1849,0;6.429,6.5915,0;.8679,1.5135,0;5.1425,8.1295,0;6.7728,7.536,0;2.6036,-2.4989,0;5.4437,6.4207,0;1.7371,0,0;1.7358,1.0056,0;6.1313,8.3098,0;5.7465,4.7167,0;4.1164,5.3101,0;5.4028,3.7723,0;3.7726,4.3656,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;5.1016,5.481,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4733,9.2495,0;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;4.3064,7.0974,0;6.7499,6.208,0;.8679,2.0135,0;4.82,8.5115,0;7.2655,7.6214,0;6.0672,5.1003,0;6.1798,4.4671,0;3.624,5.3974,0;4.1173,5.8101,0;5.8953,3.6864,0;5.4047,3.2723,0;3.4497,3.9838,0;3.3401,4.6165,0;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;

Duplicates CHEMBL110132_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p0.sdf

Formula	C₂₆H₂₈FN₃O
MW	417.53
InChIKey	GURFIWZWMOTTEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.4834
PSA	18.95
MR	132.995
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.24979
PM7_Total_Energy_ev	-4889.24541
PM7_Electronic_Energy_ev	-42265.06252
PM7_Dipole_Debye	1.73298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.826
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	438.04
PM7_COSMO_Volue_cubic_ang	515.69
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	7.826
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-3.956
PM7_Electronigativity_ev	3.956
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.0219555555555555
OPENEYE_Name	(2~{S})-4-benzyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CN4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)C[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2
InChI_3D	1S/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2/t24-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,13,9,10,21,22,19,20,25,26,23,14,18,15,24,16,17,31,29,27,28,30/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s15s19s20;s16s23s25;s21s22s26;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;/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;4.7987,7.1849,0;6.429,6.5915,0;.8679,1.5135,0;5.1425,8.1295,0;6.7728,7.536,0;2.6036,-2.4989,0;5.4437,6.4207,0;1.7371,0,0;1.7358,1.0056,0;6.1313,8.3098,0;5.7465,4.7167,0;4.1164,5.3101,0;5.4028,3.7723,0;3.7726,4.3656,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;5.1016,5.481,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4733,9.2495,0;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;4.3064,7.0974,0;6.7499,6.208,0;.8679,2.0135,0;4.82,8.5115,0;7.2655,7.6214,0;6.0672,5.1003,0;6.1798,4.4671,0;3.624,5.3974,0;4.1173,5.8101,0;5.8953,3.6864,0;5.4047,3.2723,0;3.4497,3.9838,0;3.3401,4.6165,0;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;
Duplicates	CHEMBL110132_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p0.sdf