CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193363_p0 (2535850)

Formula C₂₇H₃₅FN₄O

MW 450.6

InChIKey VELMLCUIUXYDFS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 6.0201

PSA 74.15

MR 137.288

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.87437

PM7_Total_Energy_ev -5294.78102

PM7_Electronic_Energy_ev -51410.13132

PM7_Dipole_Debye 10.38904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 438.66

PM7_COSMO_Volue_cubic_ang 591.11

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 3.098180904359141

OPENEYE_Name 2-[4-[[8-aminooctyl(methyl)amino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN(C)CCCCCCCCN

Canonical_SMILES NCCCCCCCCN(Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F)C

InChI 1/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)

AuxInfo 1/1/N:18,20,21,22,23,24,25,3,4,1,2,16,26,17,27,5,6,19,11,8,13,10,9,12,7,14,15,33,30,29,28,31,32/E:(8,9)(10,11)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;s16;;s11;;s20;s20;s21;s22;s23;s24;s25;s12s14;s15s17;s26;s18s19s27;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;.809,-1.5878,0;0,2.0104,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;1.8209,-1.3132,0;2.6472,-1.8765,0;-.866,4.5104,0;0,3.0104,0;4.3301,6.5104,0;3.4641,6.0104,0;5.1962,7.0104,0;2.5981,5.5104,0;6.0622,7.5104,0;1.7321,5.0104,0;6.9282,8.0104,0;.866,4.5104,0;-.809,-1.5878,0;2.7219,-2.8737,0;7.7942,8.5104,0;0,4.0104,0;2.2836,-4.5095,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;4.5801,6.0774,0;4.0801,6.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;5.4462,6.5774,0;4.9462,7.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;6.3122,7.0774,0;5.8122,7.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;7.1782,7.5774,0;6.6782,8.4434,0;.616,4.9434,0;1.116,4.0774,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;8.2272,8.2604,0;7.7942,9.0104,0;

Duplicates CHEMBL5193363_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p0.sdf

Formula	C₂₇H₃₅FN₄O
MW	450.6
InChIKey	VELMLCUIUXYDFS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	6.0201
PSA	74.15
MR	137.288
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.87437
PM7_Total_Energy_ev	-5294.78102
PM7_Electronic_Energy_ev	-51410.13132
PM7_Dipole_Debye	10.38904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	438.66
PM7_COSMO_Volue_cubic_ang	591.11
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	3.098180904359141
OPENEYE_Name	2-[4-[[8-aminooctyl(methyl)amino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN(C)CCCCCCCCN
Canonical_SMILES	NCCCCCCCCN(Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F)C
InChI	1/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C27H35FN4O/c1-32(15-7-5-3-2-4-6-13-29)18-19-8-10-20(11-9-19)26-22-12-14-30-27(33)23-16-21(28)17-24(31-26)25(22)23/h8-11,16-17,31H,2-7,12-15,18,29H2,1H3,(H,30,33)
AuxInfo	1/1/N:18,20,21,22,23,24,25,3,4,1,2,16,26,17,27,5,6,19,11,8,13,10,9,12,7,14,15,33,30,29,28,31,32/E:(8,9)(10,11)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;s16;;s11;;s20;s20;s21;s22;s23;s24;s25;s12s14;s15s17;s26;s18s19s27;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;.809,-1.5878,0;0,2.0104,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;1.8209,-1.3132,0;2.6472,-1.8765,0;-.866,4.5104,0;0,3.0104,0;4.3301,6.5104,0;3.4641,6.0104,0;5.1962,7.0104,0;2.5981,5.5104,0;6.0622,7.5104,0;1.7321,5.0104,0;6.9282,8.0104,0;.866,4.5104,0;-.809,-1.5878,0;2.7219,-2.8737,0;7.7942,8.5104,0;0,4.0104,0;2.2836,-4.5095,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;4.5801,6.0774,0;4.0801,6.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;5.4462,6.5774,0;4.9462,7.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;6.3122,7.0774,0;5.8122,7.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;7.1782,7.5774,0;6.6782,8.4434,0;.616,4.9434,0;1.116,4.0774,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;8.2272,8.2604,0;7.7942,9.0104,0;
Duplicates	CHEMBL5193363_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193363_p0.sdf