CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103406 (3517)

Formula C₃₀H₂₉FN₂O₂

MW 468.57

InChIKey FNCMTVVTRRLGEA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 6.8439

PSA 49.41

MR 141.284

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.43608

PM7_Total_Energy_ev -5504.98667

PM7_Electronic_Energy_ev -49997.95009

PM7_Dipole_Debye 4.53821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 468.22

PM7_COSMO_Volue_cubic_ang 566.99

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.9318151467832605

OPENEYE_Name 5-fluoro-2-methyl-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide

SMILES c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5cc(ccc5C)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2)C

InChI 1/C30H29FN2O2/c1-21-9-12-24(31)19-26(21)28(34)32-25-13-10-22(11-14-25)29(35)33-18-17-30(15-5-2-6-16-30)20-23-7-3-4-8-27(23)33/h3-5,7-15,19H,2,6,16-18,20H2,1H3,(H,32,34)/f/h32H

InChI_3D 1S/C30H29FN2O2/c1-21-9-12-24(31)19-26(21)28(34)32-25-13-10-22(11-14-25)29(35)33-18-17-30(15-5-2-6-16-30)20-23-7-3-4-8-27(23)33/h3-5,7-15,19H,2,6,16-18,20H2,1H3,(H,32,34)/t30-/m1/s1

AuxInfo 1/1/N:30,24,1,2,19,25,5,7,6,3,4,10,8,9,20,26,27,28,11,23,15,12,14,18,17,13,16,22,21,29,35,32,31,34,33/E:(10,11)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;s11;d5;s6d13;d7s14;s8d9;s10d11;;d19;s12;s13;s14;s19;s24;s25;;s27;s20s23s26s27;s15;s16s21s28;s17s22;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s32;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;1.3018,-4.9023,0;-1.7357,6.0117,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-.8659,6.5156,0;.0038,5.0143,0;;-.866,4.5104,0;1.5243,-3.9274,0;-1.7314,5.0117,0;.7913,-3.2472,0;0,2.0104,0;.0082,6.0194,0;4.4443,-3.888,0;3.4471,-3.8133,0;0,-1.75,0;-.866,3.5104,0;2.5132,-3.7783,0;5.0076,-3.0618,0;4.5737,-2.1608,0;3.5765,-2.0861,0;2.6478,-1.9814,0;1.6923,-1.6867,0;3.0132,-2.9123,0;-2.5967,4.5104,0;.866,-2.25,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;.8735,6.5207,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;1.6684,-5.2424,0;-2.1694,6.2604,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8681,7.0156,0;.4364,4.7636,0;4.6612,-4.3385,0;3.1654,-4.2264,0;2.4758,-4.2769,0;2.991,-3.9257,0;5.3655,-3.4109,0;5.4136,-2.7699,0;5.055,-2.0254,0;4.5239,-1.6633,0;3.6999,-1.6015,0;3.1207,-1.8804,0;3.1423,-1.9069,0;2.6852,-1.4828,0;1.9423,-1.2537,0;1.3257,-1.3466,0;-2.346,4.0778,0;-2.8473,4.9431,0;-3.0293,4.2598,0;.433,3.2604,0;

Duplicates CHEMBL103406

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103406.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103406.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103406.sdf

Formula	C₃₀H₂₉FN₂O₂
MW	468.57
InChIKey	FNCMTVVTRRLGEA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	6.8439
PSA	49.41
MR	141.284
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.43608
PM7_Total_Energy_ev	-5504.98667
PM7_Electronic_Energy_ev	-49997.95009
PM7_Dipole_Debye	4.53821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	468.22
PM7_COSMO_Volue_cubic_ang	566.99
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.9318151467832605
OPENEYE_Name	5-fluoro-2-methyl-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5cc(ccc5C)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2)C
InChI	1/C30H29FN2O2/c1-21-9-12-24(31)19-26(21)28(34)32-25-13-10-22(11-14-25)29(35)33-18-17-30(15-5-2-6-16-30)20-23-7-3-4-8-27(23)33/h3-5,7-15,19H,2,6,16-18,20H2,1H3,(H,32,34)/f/h32H
InChI_3D	1S/C30H29FN2O2/c1-21-9-12-24(31)19-26(21)28(34)32-25-13-10-22(11-14-25)29(35)33-18-17-30(15-5-2-6-16-30)20-23-7-3-4-8-27(23)33/h3-5,7-15,19H,2,6,16-18,20H2,1H3,(H,32,34)/t30-/m1/s1
AuxInfo	1/1/N:30,24,1,2,19,25,5,7,6,3,4,10,8,9,20,26,27,28,11,23,15,12,14,18,17,13,16,22,21,29,35,32,31,34,33/E:(10,11)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;s11;d5;s6d13;d7s14;s8d9;s10d11;;d19;s12;s13;s14;s19;s24;s25;;s27;s20s23s26s27;s15;s16s21s28;s17s22;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s32;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;1.3018,-4.9023,0;-1.7357,6.0117,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-.8659,6.5156,0;.0038,5.0143,0;;-.866,4.5104,0;1.5243,-3.9274,0;-1.7314,5.0117,0;.7913,-3.2472,0;0,2.0104,0;.0082,6.0194,0;4.4443,-3.888,0;3.4471,-3.8133,0;0,-1.75,0;-.866,3.5104,0;2.5132,-3.7783,0;5.0076,-3.0618,0;4.5737,-2.1608,0;3.5765,-2.0861,0;2.6478,-1.9814,0;1.6923,-1.6867,0;3.0132,-2.9123,0;-2.5967,4.5104,0;.866,-2.25,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;.8735,6.5207,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;1.6684,-5.2424,0;-2.1694,6.2604,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8681,7.0156,0;.4364,4.7636,0;4.6612,-4.3385,0;3.1654,-4.2264,0;2.4758,-4.2769,0;2.991,-3.9257,0;5.3655,-3.4109,0;5.4136,-2.7699,0;5.055,-2.0254,0;4.5239,-1.6633,0;3.6999,-1.6015,0;3.1207,-1.8804,0;3.1423,-1.9069,0;2.6852,-1.4828,0;1.9423,-1.2537,0;1.3257,-1.3466,0;-2.346,4.0778,0;-2.8473,4.9431,0;-3.0293,4.2598,0;.433,3.2604,0;
Duplicates	CHEMBL103406
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103406.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103406.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103406.sdf