CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107585_p0 (8095)

Formula C₂₇H₂₈N₄O₂S

MW 472.6

InChIKey PFMJBZVBOKMJMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.0708

PSA 81.06

MR 147.633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.67188

PM7_Total_Energy_ev -5204.85953

PM7_Electronic_Energy_ev -46180.59419

PM7_Dipole_Debye 4.13055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 481.67

PM7_COSMO_Volue_cubic_ang 558.67

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 2.677556263269639

OPENEYE_Name (11~{R})-11-benzyl-5-(4-benzylpiperazin-1-yl)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c1ccc(cc1)CN2Cc3c(c4c(s3)nc(oc4=O)N5CCN(CC5)Cc6ccccc6)CC2

Canonical_SMILES O=c1oc(nc2c1c1CCN(Cc1s2)Cc1ccccc1)N1CCN(CC1)Cc1ccccc1

InChI 1/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2

InChI_3D 1S/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,19,21,24,25,22,23,27,26,20,14,13,12,15,11,16,17,18,28,31,30,29,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;d11;s11;;s12;s15;s19;;;s22;s23;s13;s14;s16d18;s18s22s23;s20s21s26;s24s25s27;d17;s17s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:8.8734,.7732,0;-6.8581,1.5018,0;8.5587,-.1761,0;8.2131,1.5242,0;-6.1865,2.2428,0;-6.5577,.548,0;7.5737,-.3763,0;7.228,1.3239,0;-5.2046,2.0278,0;-5.5757,.3329,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;-4.8942,1.0718,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6485,-.527,0;-1.2774,1.1677,0;-2.6303,-.312,0;-2.2592,1.3827,0;5.9234,.1734,0;-3.9174,.8578,0;.6786,.7423,0;-.9769,.2139,0;4.9434,-.0258,0;-2.9405,.6439,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;9.3634,.8728,0;-7.3465,1.6088,0;8.8905,-.5501,0;8.3725,1.9981,0;-6.3388,2.7191,0;-6.8951,.179,0;7.4163,-.8509,0;6.8979,1.6994,0;-4.8689,2.3983,0;-5.4256,-.144,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.2256,-.7937,0;-1.8382,-.9896,0;-1.2564,1.6672,0;-.7817,1.2333,0;-2.6499,-.8116,0;-3.1256,-.3804,0;-2.6806,1.6519,0;-2.0682,1.8448,0;6.023,-.3166,0;5.8237,.6634,0;-3.8104,1.3463,0;-4.0243,.3694,0;

Duplicates CHEMBL107585_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p0.sdf

Formula	C₂₇H₂₈N₄O₂S
MW	472.6
InChIKey	PFMJBZVBOKMJMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.0708
PSA	81.06
MR	147.633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.67188
PM7_Total_Energy_ev	-5204.85953
PM7_Electronic_Energy_ev	-46180.59419
PM7_Dipole_Debye	4.13055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	481.67
PM7_COSMO_Volue_cubic_ang	558.67
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	2.677556263269639
OPENEYE_Name	(11~{R})-11-benzyl-5-(4-benzylpiperazin-1-yl)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)CN2Cc3c(c4c(s3)nc(oc4=O)N5CCN(CC5)Cc6ccccc6)CC2
Canonical_SMILES	O=c1oc(nc2c1c1CCN(Cc1s2)Cc1ccccc1)N1CCN(CC1)Cc1ccccc1
InChI	1/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2
InChI_3D	1S/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,19,21,24,25,22,23,27,26,20,14,13,12,15,11,16,17,18,28,31,30,29,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;d11;s11;;s12;s15;s19;;;s22;s23;s13;s14;s16d18;s18s22s23;s20s21s26;s24s25s27;d17;s17s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:8.8734,.7732,0;-6.8581,1.5018,0;8.5587,-.1761,0;8.2131,1.5242,0;-6.1865,2.2428,0;-6.5577,.548,0;7.5737,-.3763,0;7.228,1.3239,0;-5.2046,2.0278,0;-5.5757,.3329,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;-4.8942,1.0718,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6485,-.527,0;-1.2774,1.1677,0;-2.6303,-.312,0;-2.2592,1.3827,0;5.9234,.1734,0;-3.9174,.8578,0;.6786,.7423,0;-.9769,.2139,0;4.9434,-.0258,0;-2.9405,.6439,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;9.3634,.8728,0;-7.3465,1.6088,0;8.8905,-.5501,0;8.3725,1.9981,0;-6.3388,2.7191,0;-6.8951,.179,0;7.4163,-.8509,0;6.8979,1.6994,0;-4.8689,2.3983,0;-5.4256,-.144,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.2256,-.7937,0;-1.8382,-.9896,0;-1.2564,1.6672,0;-.7817,1.2333,0;-2.6499,-.8116,0;-3.1256,-.3804,0;-2.6806,1.6519,0;-2.0682,1.8448,0;6.023,-.3166,0;5.8237,.6634,0;-3.8104,1.3463,0;-4.0243,.3694,0;
Duplicates	CHEMBL107585_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p0.sdf