CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103993_m2_s0_p7 (4110)

Formula C₂₄H₃₂N₅O₃S

MW 470.61

InChIKey IGDKWFWIZQTKST-CVVAIVSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 5.0231

PSA 121.35

MR 142.508

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.3519

PM7_Total_Energy_ev -5367.26787

PM7_Electronic_Energy_ev -49526.87685

PM7_Dipole_Debye 30.00142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.73

PM7_LUMO_Energy_ev -4.633

PM7_COSMO_Area_square_ang 467.28

PM7_COSMO_Volue_cubic_ang 561.18

PM7_Electron_Affinity_ev 4.633

PM7_Ionization_Energy_ev 10.73

PM7_Energy_Gap_ev 6.097

PM7_Global_Hardness_ev 3.0485

PM7_Global_Softness_ev 0.3280301787764474

PM7_Chemical_Potential_ev -7.6815

PM7_Electronigativity_ev 7.6815

PM7_Back_Donation_Energy_ev -0.762125

PM7_Electrophilicity_ev 9.677782885025422

OPENEYE_Name [amino-[3-[3-(1-benzylsulfonyl-4-piperidyl)-2-oxo-1,3-diazepan-1-yl]phenyl]methylene]ammonium

SMILES c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=[NH2+])N

Canonical_SMILES O=C1N(CCCCN1c1cccc(c1)C(=[NH2])N)C1CCN(CC1)S(=O)(=O)Cc1ccccc1

InChI 1/C24H31N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)/p+1/fC24H32N5O3S/h25-26H2/q+1

InChI_3D 1S/C24H32N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18,25-26H2

AuxInfo 1/1/N:1,2,3,16,15,4,6,7,5,8,17,18,20,19,21,22,9,24,11,10,23,12,14,13,25,29,28,27,26,30,31,32,33/E:(2,3)(7,8)(11,12)(15,16)(25,26)(31,32)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;s15;;;s15;s16;s17;s18;s17s18;s11;d14;s12s13s19;s13s20s23;s21s22;s14;d13;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s29;s29;s25;/rC:4.9632,9.3531,0;5.3129,8.4162,0;3.9779,9.5243,0;4.2667,1.0888,0;4.5627,.1336,0;4.6709,7.6428,0;3.3359,8.7509,0;3.2858,1.3084,0;2.9068,-.3847,0;3.8878,-.6043,0;3.6792,7.8062,0;2.6009,.5727,0;1.3964,1.7712,0;4.1879,-1.5582,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;3.0405,7.0367,0;3.5119,-2.2951,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;5.1641,-1.7752,0;2.1744,2.3995,0;3.1713,5.6285,0;1.6323,6.9059,0;2.4018,6.2672,0;5.2825,9.7378,0;5.8059,8.3328,0;3.8051,9.9935,0;4.6058,1.4563,0;5.0507,.0244,0;4.8458,7.1744,0;2.8433,8.8365,0;3.1378,1.786,0;2.5694,-.7537,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;3.4252,6.7173,0;2.6558,7.356,0;3.662,-2.772,0;5.5021,-1.4067,0;5.3142,-2.2521,0;3.0239,-2.1866,0;

Duplicates CHEMBL103993_m2_s0_p7;CHEMBL1179908_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p7.sdf

Formula	C₂₄H₃₂N₅O₃S
MW	470.61
InChIKey	IGDKWFWIZQTKST-CVVAIVSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	5.0231
PSA	121.35
MR	142.508
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.3519
PM7_Total_Energy_ev	-5367.26787
PM7_Electronic_Energy_ev	-49526.87685
PM7_Dipole_Debye	30.00142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.73
PM7_LUMO_Energy_ev	-4.633
PM7_COSMO_Area_square_ang	467.28
PM7_COSMO_Volue_cubic_ang	561.18
PM7_Electron_Affinity_ev	4.633
PM7_Ionization_Energy_ev	10.73
PM7_Energy_Gap_ev	6.097
PM7_Global_Hardness_ev	3.0485
PM7_Global_Softness_ev	0.3280301787764474
PM7_Chemical_Potential_ev	-7.6815
PM7_Electronigativity_ev	7.6815
PM7_Back_Donation_Energy_ev	-0.762125
PM7_Electrophilicity_ev	9.677782885025422
OPENEYE_Name	[amino-[3-[3-(1-benzylsulfonyl-4-piperidyl)-2-oxo-1,3-diazepan-1-yl]phenyl]methylene]ammonium
SMILES	c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=[NH2+])N
Canonical_SMILES	O=C1N(CCCCN1c1cccc(c1)C(=[NH2])N)C1CCN(CC1)S(=O)(=O)Cc1ccccc1
InChI	1/C24H31N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)/p+1/fC24H32N5O3S/h25-26H2/q+1
InChI_3D	1S/C24H32N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18,25-26H2
AuxInfo	1/1/N:1,2,3,16,15,4,6,7,5,8,17,18,20,19,21,22,9,24,11,10,23,12,14,13,25,29,28,27,26,30,31,32,33/E:(2,3)(7,8)(11,12)(15,16)(25,26)(31,32)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;s15;;;s15;s16;s17;s18;s17s18;s11;d14;s12s13s19;s13s20s23;s21s22;s14;d13;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s29;s29;s25;/rC:4.9632,9.3531,0;5.3129,8.4162,0;3.9779,9.5243,0;4.2667,1.0888,0;4.5627,.1336,0;4.6709,7.6428,0;3.3359,8.7509,0;3.2858,1.3084,0;2.9068,-.3847,0;3.8878,-.6043,0;3.6792,7.8062,0;2.6009,.5727,0;1.3964,1.7712,0;4.1879,-1.5582,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;3.0405,7.0367,0;3.5119,-2.2951,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;5.1641,-1.7752,0;2.1744,2.3995,0;3.1713,5.6285,0;1.6323,6.9059,0;2.4018,6.2672,0;5.2825,9.7378,0;5.8059,8.3328,0;3.8051,9.9935,0;4.6058,1.4563,0;5.0507,.0244,0;4.8458,7.1744,0;2.8433,8.8365,0;3.1378,1.786,0;2.5694,-.7537,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;3.4252,6.7173,0;2.6558,7.356,0;3.662,-2.772,0;5.5021,-1.4067,0;5.3142,-2.2521,0;3.0239,-2.1866,0;
Duplicates	CHEMBL103993_m2_s0_p7;CHEMBL1179908_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103993_m2_s0_p7.sdf