CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03141 (3416)

Formula C₃₂H₃₀N₄O₆S

MW 598.67

InChIKey UYUWNNRWESUYOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.91

logP 4.87988

PSA 153.79

MR 170.67

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.25857

PM7_Total_Energy_ev -7026.07703

PM7_Electronic_Energy_ev -76484.59751

PM7_Dipole_Debye 6.14066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 501.2

PM7_COSMO_Volue_cubic_ang 701.85

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -5.277

PM7_Electronigativity_ev 5.277

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 3.608959175738725

OPENEYE_Name 3-[[(1~{R},5~{R},6~{R})-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile

SMILES C(#N)c1cccc(c1)S(=O)(=O)N2CC(C(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)Cc5ccccc5)O

Canonical_SMILES N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)[C@H](N(C(=O)N1Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1

InChI 1/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2

InChI_3D 1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,8,6,17,9,10,11,12,13,14,15,16,18,30,1,31,32,27,20,21,22,19,23,24,25,29,28,26,33,34,35,36,40,41,42,37,38,39,43/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(41,42)/CRV:43.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;;;;d9;s10;d11;s12;s5;;s1s6d18;d7s8;s9d10;s11d12;s13d14;s15d16;d17s18;;;s27;s28;s20s29;s21;s22;t1;s26s29s31;s26s32;s27s35;d26;;;s23;s24;s28;s25s36d38d39;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s29;s30;s30;s31;s31;s32;s32;s40;s41;s42;/rC:4.0756,-5.7789,0;2.3547,3.0978,0;2.4945,2.1075,0;1.4294,3.4772,0;1.5085,-6.4291,0;2.5052,-6.5112,0;1.7009,1.4905,0;.6359,2.8601,0;-3.97,.9621,0;-2.8718,2.3053,0;-1.1772,-5.4909,0;-2.734,-4.7248,0;-4.7482,1.5983,0;-3.6501,2.9415,0;-1.621,-6.3928,0;-3.1778,-5.6268,0;1.0817,-5.519,0;2.6526,-4.7824,0;3.0794,-5.6925,0;.7676,1.8637,0;-3.0358,1.3188,0;-1.7359,-4.6615,0;-4.5922,2.5913,0;-2.6236,-6.4653,0;1.6516,-4.691,0;-1.1415,-1.4011,0;1.1201,-1.4252,0;.9028,-.446,0;;-.6139,.7894,0;-2.2616,.6858,0;-.9633,-3.0913,0;5.0719,-5.8654,0;-.9067,-.4218,0;-.5218,-2.194,0;.484,-2.2012,0;-2.1187,-1.6135,0;.3216,-4.2102,0;2.1324,-3.3611,0;-5.3664,3.2242,0;-3.0651,-7.3626,0;2.6528,-.4589,0;1.227,-3.7856,0;2.7494,3.4047,0;2.9579,1.9198,0;1.3617,3.9726,0;1.2232,-6.8397,0;2.7174,-6.9639,0;1.7709,.9954,0;.1733,3.0499,0;-4.0498,.4685,0;-2.404,2.4816,0;-.6784,-5.457,0;-3.0115,-4.3089,0;-5.2153,1.4199,0;-3.5681,3.4348,0;-1.3417,-6.8074,0;-3.6768,-5.6584,0;.5834,-5.478,0;2.9397,-4.373,0;1.5724,-1.2121,0;1.4275,-1.8195,0;1.0183,.0405,0;.3161,.3874,0;-1.0086,.4825,0;-.9208,1.1841,0;-1.9451,1.0729,0;-2.578,.2987,0;-1.4119,-2.8705,0;-.5147,-3.312,0;-5.834,3.0472,0;-2.7869,-7.7781,0;2.9059,-.0277,0;

Duplicates DB03141

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03141.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03141.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03141.sdf

Formula	C₃₂H₃₀N₄O₆S
MW	598.67
InChIKey	UYUWNNRWESUYOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.91
logP	4.87988
PSA	153.79
MR	170.67
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.25857
PM7_Total_Energy_ev	-7026.07703
PM7_Electronic_Energy_ev	-76484.59751
PM7_Dipole_Debye	6.14066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	501.2
PM7_COSMO_Volue_cubic_ang	701.85
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-5.277
PM7_Electronigativity_ev	5.277
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	3.608959175738725
OPENEYE_Name	3-[[(1~{R},5~{R},6~{R})-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile
SMILES	C(#N)c1cccc(c1)S(=O)(=O)N2CC(C(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)Cc5ccccc5)O
Canonical_SMILES	N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)[C@H](N(C(=O)N1Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1
InChI	1/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2
InChI_3D	1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,8,6,17,9,10,11,12,13,14,15,16,18,30,1,31,32,27,20,21,22,19,23,24,25,29,28,26,33,34,35,36,40,41,42,37,38,39,43/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(41,42)/CRV:43.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;;;;d9;s10;d11;s12;s5;;s1s6d18;d7s8;s9d10;s11d12;s13d14;s15d16;d17s18;;;s27;s28;s20s29;s21;s22;t1;s26s29s31;s26s32;s27s35;d26;;;s23;s24;s28;s25s36d38d39;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s29;s30;s30;s31;s31;s32;s32;s40;s41;s42;/rC:4.0756,-5.7789,0;2.3547,3.0978,0;2.4945,2.1075,0;1.4294,3.4772,0;1.5085,-6.4291,0;2.5052,-6.5112,0;1.7009,1.4905,0;.6359,2.8601,0;-3.97,.9621,0;-2.8718,2.3053,0;-1.1772,-5.4909,0;-2.734,-4.7248,0;-4.7482,1.5983,0;-3.6501,2.9415,0;-1.621,-6.3928,0;-3.1778,-5.6268,0;1.0817,-5.519,0;2.6526,-4.7824,0;3.0794,-5.6925,0;.7676,1.8637,0;-3.0358,1.3188,0;-1.7359,-4.6615,0;-4.5922,2.5913,0;-2.6236,-6.4653,0;1.6516,-4.691,0;-1.1415,-1.4011,0;1.1201,-1.4252,0;.9028,-.446,0;;-.6139,.7894,0;-2.2616,.6858,0;-.9633,-3.0913,0;5.0719,-5.8654,0;-.9067,-.4218,0;-.5218,-2.194,0;.484,-2.2012,0;-2.1187,-1.6135,0;.3216,-4.2102,0;2.1324,-3.3611,0;-5.3664,3.2242,0;-3.0651,-7.3626,0;2.6528,-.4589,0;1.227,-3.7856,0;2.7494,3.4047,0;2.9579,1.9198,0;1.3617,3.9726,0;1.2232,-6.8397,0;2.7174,-6.9639,0;1.7709,.9954,0;.1733,3.0499,0;-4.0498,.4685,0;-2.404,2.4816,0;-.6784,-5.457,0;-3.0115,-4.3089,0;-5.2153,1.4199,0;-3.5681,3.4348,0;-1.3417,-6.8074,0;-3.6768,-5.6584,0;.5834,-5.478,0;2.9397,-4.373,0;1.5724,-1.2121,0;1.4275,-1.8195,0;1.0183,.0405,0;.3161,.3874,0;-1.0086,.4825,0;-.9208,1.1841,0;-1.9451,1.0729,0;-2.578,.2987,0;-1.4119,-2.8705,0;-.5147,-3.312,0;-5.834,3.0472,0;-2.7869,-7.7781,0;2.9059,-.0277,0;
Duplicates	DB03141
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03141.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03141.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03141.sdf