CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107297_s0_p7 (7779)

Formula C₃₃H₃₅F₂N₂O₂

MW 529.65

InChIKey LQTLMKWBTKXASX-FXKLLKDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 5.9472

PSA 38.31

MR 155.325

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.38588

PM7_Total_Energy_ev -6411.93013

PM7_Electronic_Energy_ev -56586.02745

PM7_Dipole_Debye 4.57708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 570.36

PM7_COSMO_Volue_cubic_ang 656.27

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 5.814

PM7_Global_Hardness_ev 2.907

PM7_Global_Softness_ev 0.3439972480220158

PM7_Chemical_Potential_ev -6.883

PM7_Electronigativity_ev 6.883

PM7_Back_Donation_Energy_ev -0.72675

PM7_Electrophilicity_ev 8.148553319573443

OPENEYE_Name 3-[(2~{S},4~{R})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]propyl-[2-[bis(4-fluorophenyl)methoxy]ethyl]ammonium

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CCC[NH2+]CCOC(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCC[NH2+]CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2/p+1/fC33H35F2N2O2/h36H/q+1

InChI_3D 1S/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2/p+1/t30-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,29,6,7,28,12,13,8,9,10,11,14,15,16,17,30,31,32,27,25,18,19,20,23,24,26,21,22,33,38,39,35,34,37,36/E:(2,3)(7,8)(12,13,14,15)(16,17,18,19)(26,27)(28,29)(34,35)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5;d8;s9;d10;s11;d6s7;s8d9;s10d11;d12;d13s21;s14d15;s16d17;;s25;s18;s26;s28;s29;;s31;s19s20;s21s25s27;s30s31;s22s26;s32s33;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s35;/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;8.1702,9.5331,0;7.5768,7.9028,0;4.7624,8.9272,0;5.3558,10.5575,0;.8679,-.4977,0;.8679,1.5135,0;9.1148,9.1893,0;8.5213,7.559,0;3.8178,9.271,0;4.4113,10.9014,0;2.6036,-2.4989,0;7.406,8.8881,0;5.5266,9.5722,0;1.7371,0,0;1.7358,1.0056,0;9.2951,8.2005,0;3.6375,10.2598,0;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;5.4402,6.4111,0;5.7822,7.3508,0;6.4663,9.2302,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;6.1243,8.2905,0;10.2348,7.8585,0;2.6978,10.6019,0;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;8.0827,10.0254,0;7.1933,7.582,0;4.8499,8.4349,0;5.7393,10.8784,0;.8677,-.9977,0;.8679,2.0135,0;9.4968,9.5119,0;8.6067,7.0663,0;3.4358,8.9485,0;4.3259,11.394,0;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;5.91,6.2401,0;4.9704,6.5821,0;5.3124,7.5218,0;6.2521,7.1798,0;6.6373,9.7,0;4.6283,5.6424,0;5.568,5.3004,0;

Duplicates CHEMBL107297_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p7.sdf

Formula	C₃₃H₃₅F₂N₂O₂
MW	529.65
InChIKey	LQTLMKWBTKXASX-FXKLLKDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	5.9472
PSA	38.31
MR	155.325
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.38588
PM7_Total_Energy_ev	-6411.93013
PM7_Electronic_Energy_ev	-56586.02745
PM7_Dipole_Debye	4.57708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	570.36
PM7_COSMO_Volue_cubic_ang	656.27
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	5.814
PM7_Global_Hardness_ev	2.907
PM7_Global_Softness_ev	0.3439972480220158
PM7_Chemical_Potential_ev	-6.883
PM7_Electronigativity_ev	6.883
PM7_Back_Donation_Energy_ev	-0.72675
PM7_Electrophilicity_ev	8.148553319573443
OPENEYE_Name	3-[(2~{S},4~{R})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]propyl-[2-[bis(4-fluorophenyl)methoxy]ethyl]ammonium
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCC[NH2+]CCOC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)OCC[NH2+]CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2/p+1/fC33H35F2N2O2/h36H/q+1
InChI_3D	1S/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2/p+1/t30-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,29,6,7,28,12,13,8,9,10,11,14,15,16,17,30,31,32,27,25,18,19,20,23,24,26,21,22,33,38,39,35,34,37,36/E:(2,3)(7,8)(12,13,14,15)(16,17,18,19)(26,27)(28,29)(34,35)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5;d8;s9;d10;s11;d6s7;s8d9;s10d11;d12;d13s21;s14d15;s16d17;;s25;s18;s26;s28;s29;;s31;s19s20;s21s25s27;s30s31;s22s26;s32s33;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s35;/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;8.1702,9.5331,0;7.5768,7.9028,0;4.7624,8.9272,0;5.3558,10.5575,0;.8679,-.4977,0;.8679,1.5135,0;9.1148,9.1893,0;8.5213,7.559,0;3.8178,9.271,0;4.4113,10.9014,0;2.6036,-2.4989,0;7.406,8.8881,0;5.5266,9.5722,0;1.7371,0,0;1.7358,1.0056,0;9.2951,8.2005,0;3.6375,10.2598,0;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;5.4402,6.4111,0;5.7822,7.3508,0;6.4663,9.2302,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;6.1243,8.2905,0;10.2348,7.8585,0;2.6978,10.6019,0;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;8.0827,10.0254,0;7.1933,7.582,0;4.8499,8.4349,0;5.7393,10.8784,0;.8677,-.9977,0;.8679,2.0135,0;9.4968,9.5119,0;8.6067,7.0663,0;3.4358,8.9485,0;4.3259,11.394,0;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;5.91,6.2401,0;4.9704,6.5821,0;5.3124,7.5218,0;6.2521,7.1798,0;6.6373,9.7,0;4.6283,5.6424,0;5.568,5.3004,0;
Duplicates	CHEMBL107297_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p7.sdf