CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106111_s0_p7 (6413)

Formula C₂₅H₂₈N₅O₄S

MW 494.59

InChIKey CCIUEYWVRCQMRD-GTKKCKMHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 4.3117

PSA 147.21

MR 142.504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.46286

PM7_Total_Energy_ev -5730.95142

PM7_Electronic_Energy_ev -55772.70399

PM7_Dipole_Debye 22.19251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.195

PM7_LUMO_Energy_ev -4.786

PM7_COSMO_Area_square_ang 435.52

PM7_COSMO_Volue_cubic_ang 581.76

PM7_Electron_Affinity_ev 4.786

PM7_Ionization_Energy_ev 11.195

PM7_Energy_Gap_ev 6.409

PM7_Global_Hardness_ev 3.2045

PM7_Global_Softness_ev 0.31206116398814165

PM7_Chemical_Potential_ev -7.9905

PM7_Electronigativity_ev 7.9905

PM7_Back_Donation_Energy_ev -0.801125

PM7_Electrophilicity_ev 9.962254680917459

OPENEYE_Name [amino-[3-[(2~{S})-3-(4-formylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C=O)Cc4cccc(c4)C(=[NH2+])N

Canonical_SMILES O=CN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC25H28N5O4S/h26-27H2/q+1

InChI_3D 1S/C25H28N5O4S/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,10-13,15,26-27H2/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:m/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;s14;;;;s20;s21;s15;s19s24;d18;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;s26;/rC:-4.2784,4.7435,0;-3.7753,5.6143,0;4.3419,5.5203,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;5.2065,5.0178,0;3.4714,5.0177,0;-1.2685,3.0071,0;-1.2695,4.7518,0;4.3389,3.5152,0;-2.7743,3.8745,0;-2.2723,4.746,0;5.2094,4.0178,0;3.4655,4.0126,0;-.7666,3.8786,0;.8674,-1.4976,0;6.0762,3.519,0;.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;6.9415,4.0203,0;.8674,-.4976,0;.8674,1.5126,0;6.0776,2.519,0;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;4.3427,6.0203,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;5.6395,5.2678,0;3.0391,5.269,0;-1.0187,2.574,0;-1.0206,5.1854,0;4.3404,3.0152,0;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;7.3749,3.7709,0;5.645,2.2684,0;6.511,2.2697,0;1.4834,4.3116,0;6.9408,4.5203,0;

Duplicates CHEMBL106111_s0_p7;CHEMBL322165_s0_p7;CHEMBL420476_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p7.sdf

Formula	C₂₅H₂₈N₅O₄S
MW	494.59
InChIKey	CCIUEYWVRCQMRD-GTKKCKMHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	4.3117
PSA	147.21
MR	142.504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.46286
PM7_Total_Energy_ev	-5730.95142
PM7_Electronic_Energy_ev	-55772.70399
PM7_Dipole_Debye	22.19251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.195
PM7_LUMO_Energy_ev	-4.786
PM7_COSMO_Area_square_ang	435.52
PM7_COSMO_Volue_cubic_ang	581.76
PM7_Electron_Affinity_ev	4.786
PM7_Ionization_Energy_ev	11.195
PM7_Energy_Gap_ev	6.409
PM7_Global_Hardness_ev	3.2045
PM7_Global_Softness_ev	0.31206116398814165
PM7_Chemical_Potential_ev	-7.9905
PM7_Electronigativity_ev	7.9905
PM7_Back_Donation_Energy_ev	-0.801125
PM7_Electrophilicity_ev	9.962254680917459
OPENEYE_Name	[amino-[3-[(2~{S})-3-(4-formylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C=O)Cc4cccc(c4)C(=[NH2+])N
Canonical_SMILES	O=CN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC25H28N5O4S/h26-27H2/q+1
InChI_3D	1S/C25H28N5O4S/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,10-13,15,26-27H2/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:m/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;s14;;;;s20;s21;s15;s19s24;d18;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;s26;/rC:-4.2784,4.7435,0;-3.7753,5.6143,0;4.3419,5.5203,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;5.2065,5.0178,0;3.4714,5.0177,0;-1.2685,3.0071,0;-1.2695,4.7518,0;4.3389,3.5152,0;-2.7743,3.8745,0;-2.2723,4.746,0;5.2094,4.0178,0;3.4655,4.0126,0;-.7666,3.8786,0;.8674,-1.4976,0;6.0762,3.519,0;.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;6.9415,4.0203,0;.8674,-.4976,0;.8674,1.5126,0;6.0776,2.519,0;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;4.3427,6.0203,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;5.6395,5.2678,0;3.0391,5.269,0;-1.0187,2.574,0;-1.0206,5.1854,0;4.3404,3.0152,0;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;7.3749,3.7709,0;5.645,2.2684,0;6.511,2.2697,0;1.4834,4.3116,0;6.9408,4.5203,0;
Duplicates	CHEMBL106111_s0_p7;CHEMBL322165_s0_p7;CHEMBL420476_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106111_s0_p7.sdf