CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102645_p7 (2785)

Formula C₁₇H₂₇N₄O₂S

MW 351.49

InChIKey GNNYKNUIVNJLEO-UMWONJBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 1.631

PSA 78.02

MR 106.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.56735

PM7_Total_Energy_ev -3958.3763

PM7_Electronic_Energy_ev -33940.92982

PM7_Dipole_Debye 14.07011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.961

PM7_LUMO_Energy_ev -3.311

PM7_COSMO_Area_square_ang 350.99

PM7_COSMO_Volue_cubic_ang 427.24

PM7_Electron_Affinity_ev 3.311

PM7_Ionization_Energy_ev 10.961

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.136

PM7_Electronigativity_ev 7.136

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 6.656535424836601

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

SMILES c1cc2c(cc1CN3C(CNS3(=O)=O)(C)C)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(cc2)CN1C(C)(C)CNS1(=O)=O)C

InChI 1/C17H26N4O2S/c1-17(2)12-19-24(22,23)21(17)11-13-5-6-16-15(9-13)14(10-18-16)7-8-20(3)4/h5-6,9-10,18-19H,7-8,11-12H2,1-4H3/p+1/fC17H27N4O2S/h20H/q+1

InChI_3D 1S/C17H26N4O2S/c1-17(2)12-19-24(22,23)21(17)11-13-5-6-16-15(9-13)14(10-18-16)7-8-20(3)4/h5-6,9-10,18-19H,7-8,11-12H2,1-4H3/p+1

AuxInfo 1/1/N:11,12,13,14,1,2,15,17,3,4,16,9,6,7,5,8,10,18,19,21,20,22,23,24/E:(1,2)(3,4)(22,23)/F:m/E:m/CRV:24.6/rA:51cCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;s10;s10;;;s7;s6;s15;s4s8;s9;s10s16;s13s14s17;;;s19s20d22d23;s1;s2;s3;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-2.8139,-2.2096,0;-1.8349,-1.9986,0;-.0849,-1.9965,0;-1.7283,-2.9929,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-3.314,-1.3438,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-3.4613,-.0124,0;-2.1526,.2717,0;-2.6493,-.5962,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.6584,-2.6849,0;-3.2704,-2.4135,0;-.0855,-1.4965,0;-.0842,-2.4965,0;.4151,-1.9958,0;-1.2312,-2.9397,0;-2.2255,-3.0462,0;-1.675,-3.4901,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-3.8115,-1.2931,0;3.1452,-3.3202,0;

Duplicates CHEMBL102645_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102645_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102645_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102645_p7.sdf

Formula	C₁₇H₂₇N₄O₂S
MW	351.49
InChIKey	GNNYKNUIVNJLEO-UMWONJBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	1.631
PSA	78.02
MR	106.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.56735
PM7_Total_Energy_ev	-3958.3763
PM7_Electronic_Energy_ev	-33940.92982
PM7_Dipole_Debye	14.07011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.961
PM7_LUMO_Energy_ev	-3.311
PM7_COSMO_Area_square_ang	350.99
PM7_COSMO_Volue_cubic_ang	427.24
PM7_Electron_Affinity_ev	3.311
PM7_Ionization_Energy_ev	10.961
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.136
PM7_Electronigativity_ev	7.136
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	6.656535424836601
OPENEYE_Name	2-[5-[[(2~{S})-3,3-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium
SMILES	c1cc2c(cc1CN3C(CNS3(=O)=O)(C)C)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(cc2)CN1C(C)(C)CNS1(=O)=O)C
InChI	1/C17H26N4O2S/c1-17(2)12-19-24(22,23)21(17)11-13-5-6-16-15(9-13)14(10-18-16)7-8-20(3)4/h5-6,9-10,18-19H,7-8,11-12H2,1-4H3/p+1/fC17H27N4O2S/h20H/q+1
InChI_3D	1S/C17H26N4O2S/c1-17(2)12-19-24(22,23)21(17)11-13-5-6-16-15(9-13)14(10-18-16)7-8-20(3)4/h5-6,9-10,18-19H,7-8,11-12H2,1-4H3/p+1
AuxInfo	1/1/N:11,12,13,14,1,2,15,17,3,4,16,9,6,7,5,8,10,18,19,21,20,22,23,24/E:(1,2)(3,4)(22,23)/F:m/E:m/CRV:24.6/rA:51cCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;s10;s10;;;s7;s6;s15;s4s8;s9;s10s16;s13s14s17;;;s19s20d22d23;s1;s2;s3;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-2.8139,-2.2096,0;-1.8349,-1.9986,0;-.0849,-1.9965,0;-1.7283,-2.9929,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-3.314,-1.3438,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-3.4613,-.0124,0;-2.1526,.2717,0;-2.6493,-.5962,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.6584,-2.6849,0;-3.2704,-2.4135,0;-.0855,-1.4965,0;-.0842,-2.4965,0;.4151,-1.9958,0;-1.2312,-2.9397,0;-2.2255,-3.0462,0;-1.675,-3.4901,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-3.8115,-1.2931,0;3.1452,-3.3202,0;
Duplicates	CHEMBL102645_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102645_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102645_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102645_p7.sdf