CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105935_s0_p0 (6197)

Formula C₃₀H₄₅N₅O₃S

MW 555.78

InChIKey CTQVZKICLKJBDP-PRXRJXLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.3

logP 6.152

PSA 127.97

MR 167.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.06065

PM7_Total_Energy_ev -6286.20387

PM7_Electronic_Energy_ev -72872.19564

PM7_Dipole_Debye 4.67525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 500.82

PM7_COSMO_Volue_cubic_ang 720.45

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.6261937887109967

OPENEYE_Name 3-[(2~{R})-3-(4-methylpiperazin-1-yl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine

SMILES c1cc(cc(c1)CC(C(=O)N2CCN(CC2)C)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES CN1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N

InChI 1/C30H45N5O3S/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)39(37,38)33-27(30(36)35-13-11-34(7)12-14-35)16-22-9-8-10-23(15-22)29(31)32/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)/f/h31H,32H2

InChI_3D 1S/C30H45N5O3S/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)39(37,38)33-27(30(36)35-13-11-34(7)12-14-35)16-22-9-8-10-23(15-22)29(31)32/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)/t27-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,1,3,2,17,18,15,16,4,26,5,6,27,28,29,8,7,9,10,11,30,12,13,14,31,34,35,33,32,36,37,38,39/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(25,26)(31,32)(37,38)/F:m/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(25,26)(37,38)/CRV:39.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s26;w13;s14s15s16;s17s18s25;s13;s30;d14;;;s12s35d37d38;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s31;s34;s34;s35;/rC:2.5091,-4.6061,0;2.0066,-5.4707,0;2.0065,-3.7356,0;.5039,-4.6031,0;-4.0115,-.2641,0;-4.0115,-1.9991,0;1.0065,-5.4736,0;1.0014,-3.7297,0;-4.509,-1.1316,0;-3.0063,-.2641,0;-3.0063,-1.9991,0;-2.4986,-1.1316,0;.5078,-6.3404,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.259,-2.1316,0;-6.259,-.1316,0;-1.6384,2.1215,0;-3.0033,1.7515,0;-3.3764,-3.364,0;-2.0114,-3.7341,0;.8674,2.5126,0;.5014,-2.8636,0;-6.259,-1.1316,0;-2.1358,1.254,0;-2.5089,-2.8666,0;.0014,-1.9976,0;1.0091,-7.2057,0;.8674,-.4976,0;.8674,1.5126,0;-.4922,-6.3418,0;-.4986,-1.1316,0;1.7334,-1.9976,0;-1.4986,-.1316,0;-1.4986,-2.1316,0;-1.4986,-1.1316,0;3.0091,-4.6068,0;2.2566,-5.9037,0;2.2578,-3.3033,0;.0039,-4.6046,0;-4.2622,.1686,0;-4.2622,-2.4317,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-5.759,-2.1316,0;-6.759,-2.1316,0;-6.259,-2.6316,0;-6.759,-.1316,0;-5.759,-.1316,0;-6.259,.3684,0;-1.2046,1.8728,0;-2.0721,2.3703,0;-1.3896,2.5553,0;-2.7546,2.1852,0;-3.437,2.0002,0;-3.252,1.3177,0;-3.1277,-3.7978,0;-3.6251,-2.9303,0;-3.8101,-3.6127,0;-1.5777,-3.4853,0;-2.4452,-3.9828,0;-1.7627,-4.1678,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.0684,-3.1136,0;.9344,-2.6136,0;-6.759,-1.1316,0;-1.7021,1.0053,0;-2.0751,-2.6179,0;-.4316,-2.2476,0;.7597,-7.639,0;-.7428,-5.9092,0;-.7416,-6.7752,0;-.2486,-.6986,0;

Duplicates CHEMBL105935_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105935_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105935_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105935_s0_p0.sdf

Formula	C₃₀H₄₅N₅O₃S
MW	555.78
InChIKey	CTQVZKICLKJBDP-PRXRJXLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.3
logP	6.152
PSA	127.97
MR	167.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.06065
PM7_Total_Energy_ev	-6286.20387
PM7_Electronic_Energy_ev	-72872.19564
PM7_Dipole_Debye	4.67525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	500.82
PM7_COSMO_Volue_cubic_ang	720.45
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.6261937887109967
OPENEYE_Name	3-[(2~{R})-3-(4-methylpiperazin-1-yl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCN(CC2)C)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	CN1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N
InChI	1/C30H45N5O3S/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)39(37,38)33-27(30(36)35-13-11-34(7)12-14-35)16-22-9-8-10-23(15-22)29(31)32/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)/f/h31H,32H2
InChI_3D	1S/C30H45N5O3S/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)39(37,38)33-27(30(36)35-13-11-34(7)12-14-35)16-22-9-8-10-23(15-22)29(31)32/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)/t27-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,1,3,2,17,18,15,16,4,26,5,6,27,28,29,8,7,9,10,11,30,12,13,14,31,34,35,33,32,36,37,38,39/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(25,26)(31,32)(37,38)/F:m/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(25,26)(37,38)/CRV:39.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s26;w13;s14s15s16;s17s18s25;s13;s30;d14;;;s12s35d37d38;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s31;s34;s34;s35;/rC:2.5091,-4.6061,0;2.0066,-5.4707,0;2.0065,-3.7356,0;.5039,-4.6031,0;-4.0115,-.2641,0;-4.0115,-1.9991,0;1.0065,-5.4736,0;1.0014,-3.7297,0;-4.509,-1.1316,0;-3.0063,-.2641,0;-3.0063,-1.9991,0;-2.4986,-1.1316,0;.5078,-6.3404,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.259,-2.1316,0;-6.259,-.1316,0;-1.6384,2.1215,0;-3.0033,1.7515,0;-3.3764,-3.364,0;-2.0114,-3.7341,0;.8674,2.5126,0;.5014,-2.8636,0;-6.259,-1.1316,0;-2.1358,1.254,0;-2.5089,-2.8666,0;.0014,-1.9976,0;1.0091,-7.2057,0;.8674,-.4976,0;.8674,1.5126,0;-.4922,-6.3418,0;-.4986,-1.1316,0;1.7334,-1.9976,0;-1.4986,-.1316,0;-1.4986,-2.1316,0;-1.4986,-1.1316,0;3.0091,-4.6068,0;2.2566,-5.9037,0;2.2578,-3.3033,0;.0039,-4.6046,0;-4.2622,.1686,0;-4.2622,-2.4317,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-5.759,-2.1316,0;-6.759,-2.1316,0;-6.259,-2.6316,0;-6.759,-.1316,0;-5.759,-.1316,0;-6.259,.3684,0;-1.2046,1.8728,0;-2.0721,2.3703,0;-1.3896,2.5553,0;-2.7546,2.1852,0;-3.437,2.0002,0;-3.252,1.3177,0;-3.1277,-3.7978,0;-3.6251,-2.9303,0;-3.8101,-3.6127,0;-1.5777,-3.4853,0;-2.4452,-3.9828,0;-1.7627,-4.1678,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.0684,-3.1136,0;.9344,-2.6136,0;-6.759,-1.1316,0;-1.7021,1.0053,0;-2.0751,-2.6179,0;-.4316,-2.2476,0;.7597,-7.639,0;-.7428,-5.9092,0;-.7416,-6.7752,0;-.2486,-.6986,0;
Duplicates	CHEMBL105935_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105935_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105935_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105935_s0_p0.sdf