CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106111_s0_p0 (6412)

Formula C₂₅H₂₇N₅O₄S

MW 493.58

InChIKey CCIUEYWVRCQMRD-ITQUXBLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 4.0975

PSA 145.04

MR 141.541

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.32145

PM7_Total_Energy_ev -5723.35366

PM7_Electronic_Energy_ev -55481.6732

PM7_Dipole_Debye 6.69753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 431.65

PM7_COSMO_Volue_cubic_ang 577.7

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.2666398839556003

OPENEYE_Name 3-[(2~{S})-3-(4-formylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C=O)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=CN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N

InChI 1/C25H27N5O4S/c26-24(27)21-7-3-4-18(14-21)15-23(25(32)30-12-10-29(17-31)11-13-30)28-35(33,34)22-9-8-19-5-1-2-6-20(19)16-22/h1-9,14,16-17,23,28H,10-13,15H2,(H3,26,27)/f/h26H,27H2

InChI_3D 1S/C25H27N5O4S/c26-24(27)21-7-3-4-18(14-21)15-23(25(32)30-12-10-29(17-31)11-13-30)28-35(33,34)22-9-8-19-5-1-2-6-20(19)16-22/h1-9,14,16-17,23,28H,10-13,15H2,(H3,26,27)/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,5,7,6,9,20,21,22,23,11,24,10,17,15,12,13,14,16,25,18,19,26,29,30,27,28,31,32,33,34,35/E:(10,11)(12,13)(26,27)(33,34)/F:m/E:(10,11)(12,13)(33,34)/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;s14;;;;s20;s21;s15;s19s24;w18;s17s20s21;s19s22s23;s18;s25;d17;d19;;;s16s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s30;/rC:-4.2784,4.7435,0;-3.7753,5.6143,0;5.2094,4.0178,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;5.2065,5.0178,0;4.3389,3.5152,0;-1.2685,3.0071,0;-1.2695,4.7518,0;3.4714,5.0177,0;-2.7743,3.8745,0;-2.2723,4.746,0;4.3419,5.5203,0;3.4655,4.0126,0;-.7666,3.8786,0;.8674,-1.4976,0;4.3434,6.5203,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,3.5126,0;1.7334,3.0126,0;5.2101,7.0191,0;.8674,-.4976,0;.8674,1.5126,0;3.4781,7.0216,0;1.2334,3.8786,0;.0014,-1.9976,0;.0014,3.0126,0;.2334,4.8786,0;.2334,2.8786,0;.2334,3.8786,0;-4.7784,4.7429,0;-4.0265,6.0466,0;5.6428,3.7684,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;5.6395,5.2678,0;4.3404,3.0152,0;-1.0187,2.574,0;-1.0206,5.1854,0;3.0391,5.269,0;1.3004,-1.7476,0;-.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;2.8495,3.0796,0;2.3495,3.9456,0;1.9834,2.5796,0;5.2109,7.5191,0;3.0447,6.7722,0;3.4788,7.5216,0;1.4834,4.3116,0;

Duplicates CHEMBL106111_s0_p0;CHEMBL322165_s0_p0;CHEMBL420476_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p0.sdf

Formula	C₂₅H₂₇N₅O₄S
MW	493.58
InChIKey	CCIUEYWVRCQMRD-ITQUXBLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	4.0975
PSA	145.04
MR	141.541
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.32145
PM7_Total_Energy_ev	-5723.35366
PM7_Electronic_Energy_ev	-55481.6732
PM7_Dipole_Debye	6.69753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	431.65
PM7_COSMO_Volue_cubic_ang	577.7
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.2666398839556003
OPENEYE_Name	3-[(2~{S})-3-(4-formylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C=O)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=CN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
InChI	1/C25H27N5O4S/c26-24(27)21-7-3-4-18(14-21)15-23(25(32)30-12-10-29(17-31)11-13-30)28-35(33,34)22-9-8-19-5-1-2-6-20(19)16-22/h1-9,14,16-17,23,28H,10-13,15H2,(H3,26,27)/f/h26H,27H2
InChI_3D	1S/C25H27N5O4S/c26-24(27)21-7-3-4-18(14-21)15-23(25(32)30-12-10-29(17-31)11-13-30)28-35(33,34)22-9-8-19-5-1-2-6-20(19)16-22/h1-9,14,16-17,23,28H,10-13,15H2,(H3,26,27)/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,5,7,6,9,20,21,22,23,11,24,10,17,15,12,13,14,16,25,18,19,26,29,30,27,28,31,32,33,34,35/E:(10,11)(12,13)(26,27)(33,34)/F:m/E:(10,11)(12,13)(33,34)/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;s14;;;;s20;s21;s15;s19s24;w18;s17s20s21;s19s22s23;s18;s25;d17;d19;;;s16s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s30;/rC:-4.2784,4.7435,0;-3.7753,5.6143,0;5.2094,4.0178,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;5.2065,5.0178,0;4.3389,3.5152,0;-1.2685,3.0071,0;-1.2695,4.7518,0;3.4714,5.0177,0;-2.7743,3.8745,0;-2.2723,4.746,0;4.3419,5.5203,0;3.4655,4.0126,0;-.7666,3.8786,0;.8674,-1.4976,0;4.3434,6.5203,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,3.5126,0;1.7334,3.0126,0;5.2101,7.0191,0;.8674,-.4976,0;.8674,1.5126,0;3.4781,7.0216,0;1.2334,3.8786,0;.0014,-1.9976,0;.0014,3.0126,0;.2334,4.8786,0;.2334,2.8786,0;.2334,3.8786,0;-4.7784,4.7429,0;-4.0265,6.0466,0;5.6428,3.7684,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;5.6395,5.2678,0;4.3404,3.0152,0;-1.0187,2.574,0;-1.0206,5.1854,0;3.0391,5.269,0;1.3004,-1.7476,0;-.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;2.8495,3.0796,0;2.3495,3.9456,0;1.9834,2.5796,0;5.2109,7.5191,0;3.0447,6.7722,0;3.4788,7.5216,0;1.4834,4.3116,0;
Duplicates	CHEMBL106111_s0_p0;CHEMBL322165_s0_p0;CHEMBL420476_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p0.sdf