CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04125_s0_p0 (4422)

Formula C₂₆H₂₉N₅O₄S

MW 507.61

InChIKey ZUWBXGHMVKDMQO-JGQCZMGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 0.58

logP 3.8517

PSA 145.04

MR 145.959

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.06538

PM7_Total_Energy_ev -5873.59389

PM7_Electronic_Energy_ev -58002.53374

PM7_Dipole_Debye 6.76011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 447.8

PM7_COSMO_Volue_cubic_ang 597.93

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.239966231555051

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

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

Canonical_SMILES O=C([C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)C

InChI 1/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/f/h27H,28H2

InChI_3D 1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1

AuxInfo 1/1/N:24,1,2,3,8,4,5,7,6,9,20,21,22,23,11,25,10,18,15,12,13,14,16,26,17,19,27,30,31,28,29,32,33,34,35,36/E:(11,12)(13,14)(27,28)(34,35)/F:m/E:(11,12)(13,14)(34,35)/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;;s20;s21;s18;s15;s19s25;w17;s18s20s21;s19s22s23;s17;s26;d18;d19;;;s16s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s30;s31;/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;4.3434,6.5203,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-1.9976,0;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;1.7334,-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;-.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;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;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 DB04125_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04125_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04125_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04125_s0_p0.sdf

Formula	C₂₆H₂₉N₅O₄S
MW	507.61
InChIKey	ZUWBXGHMVKDMQO-JGQCZMGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	0.58
logP	3.8517
PSA	145.04
MR	145.959
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.06538
PM7_Total_Energy_ev	-5873.59389
PM7_Electronic_Energy_ev	-58002.53374
PM7_Dipole_Debye	6.76011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	447.8
PM7_COSMO_Volue_cubic_ang	597.93
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.239966231555051
OPENEYE_Name	3-[(2~{S})-3-(4-acetylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)C(=O)C)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)C
InChI	1/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/f/h27H,28H2
InChI_3D	1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1
AuxInfo	1/1/N:24,1,2,3,8,4,5,7,6,9,20,21,22,23,11,25,10,18,15,12,13,14,16,26,17,19,27,30,31,28,29,32,33,34,35,36/E:(11,12)(13,14)(27,28)(34,35)/F:m/E:(11,12)(13,14)(34,35)/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;;s20;s21;s18;s15;s19s25;w17;s18s20s21;s19s22s23;s17;s26;d18;d19;;;s16s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s30;s31;/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;4.3434,6.5203,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-1.9976,0;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;1.7334,-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;-.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;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;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	DB04125_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04125_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04125_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04125_s0_p0.sdf