CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103388_p7 (3497)

Formula C₂₄H₃₂N₅O₃S

MW 470.61

InChIKey HLROMXIAWNSEJU-RVMYDJAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.4055

PSA 98.33

MR 140.498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.30356

PM7_Total_Energy_ev -5367.71977

PM7_Electronic_Energy_ev -53683.16328

PM7_Dipole_Debye 5.71259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.041

PM7_LUMO_Energy_ev -2.711

PM7_COSMO_Area_square_ang 424.35

PM7_COSMO_Volue_cubic_ang 573.84

PM7_Electron_Affinity_ev 2.711

PM7_Ionization_Energy_ev 11.041

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -6.876

PM7_Electronigativity_ev 6.876

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 5.67579543817527

OPENEYE_Name 2-[5-[[(2~{S},5~{R})-5-[(4-acetamidophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium

SMILES c1cc2c(cc1CN3CCN(S3(=O)=O)Cc4ccc(cc4)NC(=O)C)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)Cc1ccc(cc1)NC(=O)C)C

InChI 1/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)/p+1/fC24H32N5O3S/h26-27H/q+1

InChI_3D 1S/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)/p+1

AuxInfo 1/1/N:18,19,20,2,3,1,5,6,4,21,24,16,17,7,8,22,23,15,10,11,12,14,9,13,25,28,29,26,27,30,31,32,33/E:(2,3)(4,5)(7,8)(31,32)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7;d8s9;s4d9;s5d6;;;s16;s15;;;s12;s10;s11;s21;s8s13;s16s22;s17s23;s14s15;s19s20s24;d15;;;s26s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:0,1.0058,0;-4.6234,-4.1344,0;-3.0387,-4.8406,0;.868,1.5138,0;-5.0326,-5.0525,0;-3.4479,-5.7588,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.6286,-4.0331,0;;2.6938,-.3125,0;1.736,1.0058,0;-4.4469,-5.8694,0;-5.8486,-6.8869,0;-3.3167,-1.3417,0;-2.6466,-.5974,0;-6.2556,-7.8003,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-3.2215,-3.1197,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.8144,-2.2063,0;-1.7306,-1.0025,0;-4.854,-6.7828,0;3.6207,-3.1657,0;-6.436,-6.0777,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;-4.9166,-3.7293,0;-2.5415,-4.7878,0;.868,2.0138,0;-5.5301,-5.1031,0;-3.153,-6.1625,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-6.7123,-7.5968,0;-5.7989,-8.0039,0;-6.4592,-8.257,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-4.5603,-7.1874,0;3.1452,-3.3202,0;

Duplicates CHEMBL103388_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p7.sdf

Formula	C₂₄H₃₂N₅O₃S
MW	470.61
InChIKey	HLROMXIAWNSEJU-RVMYDJAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.4055
PSA	98.33
MR	140.498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.30356
PM7_Total_Energy_ev	-5367.71977
PM7_Electronic_Energy_ev	-53683.16328
PM7_Dipole_Debye	5.71259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.041
PM7_LUMO_Energy_ev	-2.711
PM7_COSMO_Area_square_ang	424.35
PM7_COSMO_Volue_cubic_ang	573.84
PM7_Electron_Affinity_ev	2.711
PM7_Ionization_Energy_ev	11.041
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-6.876
PM7_Electronigativity_ev	6.876
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	5.67579543817527
OPENEYE_Name	2-[5-[[(2~{S},5~{R})-5-[(4-acetamidophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium
SMILES	c1cc2c(cc1CN3CCN(S3(=O)=O)Cc4ccc(cc4)NC(=O)C)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)Cc1ccc(cc1)NC(=O)C)C
InChI	1/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)/p+1/fC24H32N5O3S/h26-27H/q+1
InChI_3D	1S/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)/p+1
AuxInfo	1/1/N:18,19,20,2,3,1,5,6,4,21,24,16,17,7,8,22,23,15,10,11,12,14,9,13,25,28,29,26,27,30,31,32,33/E:(2,3)(4,5)(7,8)(31,32)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7;d8s9;s4d9;s5d6;;;s16;s15;;;s12;s10;s11;s21;s8s13;s16s22;s17s23;s14s15;s19s20s24;d15;;;s26s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:0,1.0058,0;-4.6234,-4.1344,0;-3.0387,-4.8406,0;.868,1.5138,0;-5.0326,-5.0525,0;-3.4479,-5.7588,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.6286,-4.0331,0;;2.6938,-.3125,0;1.736,1.0058,0;-4.4469,-5.8694,0;-5.8486,-6.8869,0;-3.3167,-1.3417,0;-2.6466,-.5974,0;-6.2556,-7.8003,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-3.2215,-3.1197,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.8144,-2.2063,0;-1.7306,-1.0025,0;-4.854,-6.7828,0;3.6207,-3.1657,0;-6.436,-6.0777,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;-4.9166,-3.7293,0;-2.5415,-4.7878,0;.868,2.0138,0;-5.5301,-5.1031,0;-3.153,-6.1625,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-6.7123,-7.5968,0;-5.7989,-8.0039,0;-6.4592,-8.257,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-4.5603,-7.1874,0;3.1452,-3.3202,0;
Duplicates	CHEMBL103388_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103388_p7.sdf