CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106035_s0_p0 (6326)

Formula C₂₉H₄₃N₅O₃S

MW 541.75

InChIKey KFBQPRUUOPSVGX-UWUUZOGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.92

logP 6.2007

PSA 136.76

MR 162.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.4279

PM7_Total_Energy_ev -6136.46151

PM7_Electronic_Energy_ev -70639.32561

PM7_Dipole_Debye 4.78845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 477.89

PM7_COSMO_Volue_cubic_ang 705.59

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 2.6846995846792803

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

SMILES c1cc(cc(c1)CC(C(=O)N2CCNCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCNCC1)Cc1cccc(c1)C(=N)N)C

InChI 1/C29H43N5O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(36,37)33-26(29(35)34-12-10-32-11-13-34)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32-33H,10-13,15H2,1-6H3,(H3,30,31)/f/h30H,31H2

InChI_3D 1S/C29H43N5O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(36,37)33-26(29(35)34-12-10-32-11-13-34)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32-33H,10-13,15H2,1-6H3,(H3,30,31)/t26-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,1,3,2,15,16,17,18,4,25,5,6,26,27,28,8,7,9,10,11,29,12,13,14,30,33,31,34,32,35,36,37,38/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(30,31)(36,37)/F:m/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(36,37)/CRV:38.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s25;w13;s15s16;s14s17s18;s13;s29;d14;;;s12s34d36d37;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;s26;s27;s28;s29;s30;s31;s33;s33;s34;/rC:.7283,6.4886,0;-.2718,6.4857,0;1.2309,5.6181,0;-.2717,4.7506,0;5.7463,3.0141,0;5.7463,1.2791,0;-.7743,5.6211,0;.7334,4.7447,0;6.2438,2.1466,0;4.7411,3.0141,0;4.7411,1.2791,0;4.2334,2.1466,0;-1.7743,5.6226,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.9938,3.1466,0;7.9938,1.1466,0;5.1112,4.379,0;3.7462,4.7491,0;3.3732,-1.1065,0;4.7381,-.7365,0;1.2334,3.8786,0;7.9938,2.1466,0;4.2437,3.8816,0;3.8706,-.239,0;1.7334,3.0126,0;-2.2756,4.7573,0;.8674,-.4976,0;.8674,1.5126,0;-2.273,6.4893,0;2.2334,2.1466,0;.0014,3.0126,0;3.2334,1.1466,0;3.2334,3.1466,0;3.2334,2.1466,0;.9776,6.922,0;-.5218,6.9187,0;1.7309,5.6196,0;-.523,4.3183,0;5.997,3.4467,0;5.997,.8464,0;-.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;7.4938,3.1466,0;8.4938,3.1466,0;7.9938,3.6466,0;8.4938,1.1466,0;7.4938,1.1466,0;7.9938,.6466,0;5.3599,3.9453,0;4.8625,4.8128,0;5.5449,4.6277,0;4.18,4.9978,0;3.3125,4.5003,0;3.4975,5.1828,0;2.9394,-.8578,0;3.1244,-1.5403,0;3.8069,-1.3553,0;4.4894,-1.1702,0;4.9868,-.3027,0;5.1718,-.9852,0;1.6664,4.1286,0;.8004,3.6286,0;8.4938,2.1466,0;3.8099,3.6328,0;3.4369,.0097,0;2.1664,3.2626,0;-2.7756,4.758,0;.8674,-.9976,0;-2.0224,6.922,0;-2.773,6.49,0;1.9834,1.7136,0;

Duplicates CHEMBL106035_s0_p0;CHEMBL212538_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106035_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106035_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106035_s0_p0.sdf

Formula	C₂₉H₄₃N₅O₃S
MW	541.75
InChIKey	KFBQPRUUOPSVGX-UWUUZOGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.92
logP	6.2007
PSA	136.76
MR	162.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.4279
PM7_Total_Energy_ev	-6136.46151
PM7_Electronic_Energy_ev	-70639.32561
PM7_Dipole_Debye	4.78845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	477.89
PM7_COSMO_Volue_cubic_ang	705.59
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	2.6846995846792803
OPENEYE_Name	3-[(2~{R})-3-oxo-3-piperazin-1-yl-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCNCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCNCC1)Cc1cccc(c1)C(=N)N)C
InChI	1/C29H43N5O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(36,37)33-26(29(35)34-12-10-32-11-13-34)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32-33H,10-13,15H2,1-6H3,(H3,30,31)/f/h30H,31H2
InChI_3D	1S/C29H43N5O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(36,37)33-26(29(35)34-12-10-32-11-13-34)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32-33H,10-13,15H2,1-6H3,(H3,30,31)/t26-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,1,3,2,15,16,17,18,4,25,5,6,26,27,28,8,7,9,10,11,29,12,13,14,30,33,31,34,32,35,36,37,38/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(30,31)(36,37)/F:m/E:(1,2)(3,4,5,6)(10,11)(12,13)(16,17)(19,20)(24,25)(36,37)/CRV:38.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;;;;;;;s8;s9s19s20;s10s21s22;s11s23s24;s14s25;w13;s15s16;s14s17s18;s13;s29;d14;;;s12s34d36d37;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;s26;s27;s28;s29;s30;s31;s33;s33;s34;/rC:.7283,6.4886,0;-.2718,6.4857,0;1.2309,5.6181,0;-.2717,4.7506,0;5.7463,3.0141,0;5.7463,1.2791,0;-.7743,5.6211,0;.7334,4.7447,0;6.2438,2.1466,0;4.7411,3.0141,0;4.7411,1.2791,0;4.2334,2.1466,0;-1.7743,5.6226,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.9938,3.1466,0;7.9938,1.1466,0;5.1112,4.379,0;3.7462,4.7491,0;3.3732,-1.1065,0;4.7381,-.7365,0;1.2334,3.8786,0;7.9938,2.1466,0;4.2437,3.8816,0;3.8706,-.239,0;1.7334,3.0126,0;-2.2756,4.7573,0;.8674,-.4976,0;.8674,1.5126,0;-2.273,6.4893,0;2.2334,2.1466,0;.0014,3.0126,0;3.2334,1.1466,0;3.2334,3.1466,0;3.2334,2.1466,0;.9776,6.922,0;-.5218,6.9187,0;1.7309,5.6196,0;-.523,4.3183,0;5.997,3.4467,0;5.997,.8464,0;-.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;7.4938,3.1466,0;8.4938,3.1466,0;7.9938,3.6466,0;8.4938,1.1466,0;7.4938,1.1466,0;7.9938,.6466,0;5.3599,3.9453,0;4.8625,4.8128,0;5.5449,4.6277,0;4.18,4.9978,0;3.3125,4.5003,0;3.4975,5.1828,0;2.9394,-.8578,0;3.1244,-1.5403,0;3.8069,-1.3553,0;4.4894,-1.1702,0;4.9868,-.3027,0;5.1718,-.9852,0;1.6664,4.1286,0;.8004,3.6286,0;8.4938,2.1466,0;3.8099,3.6328,0;3.4369,.0097,0;2.1664,3.2626,0;-2.7756,4.758,0;.8674,-.9976,0;-2.0224,6.922,0;-2.773,6.49,0;1.9834,1.7136,0;
Duplicates	CHEMBL106035_s0_p0;CHEMBL212538_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106035_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106035_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106035_s0_p0.sdf