CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183634_p7 (98438)

Formula C₂₄H₂₆FN₄O₂S

MW 453.55

InChIKey BJIPVHLRWSDKOS-WXYZFHPUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 5.2766

PSA 69.23

MR 136.742

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.39302

PM7_Total_Energy_ev -5269.30924

PM7_Electronic_Energy_ev -44830.17791

PM7_Dipole_Debye 6.04164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.202

PM7_LUMO_Energy_ev -3.653

PM7_COSMO_Area_square_ang 439.87

PM7_COSMO_Volue_cubic_ang 514.74

PM7_Electron_Affinity_ev 3.653

PM7_Ionization_Energy_ev 11.202

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -7.4275

PM7_Electronigativity_ev 7.4275

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 7.307955523910452

OPENEYE_Name (1~{R},3~{S})-3-[2-[(1~{R})-4-(6-fluoro-1~{H}-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]ethyl]-2$l^{6}-thia-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-triene 2,2-dioxide

SMILES c1cc2c3c(c1)N(S(=O)(=O)N3CCC2)CC[NH+]4CC=C(CC4)c5c[nH]c6c5ccc(c6)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2C1=CC[N@@H+](CC1)CCN1c2cccc3c2N(S1(=O)=O)CCC3

InChI 1/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2/p+1/fC24H26FN4O2S/h27H/q+1

InChI_3D 1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2/p+1

AuxInfo 1/1/N:1,20,3,17,4,5,2,15,19,22,18,21,24,23,6,7,16,10,14,8,9,11,12,13,31,25,28,27,26,29,30,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;d7s8;s3;s6d8;d4;d10s12;s5d6;;s9d15;s10;s15;s16;s17;s19;s20;;s23;s7s11;s13s22;s12s23;s18s21s24;;;s14;s26s27d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;-3.8054,8.4466,0;.8707,-.4993,0;0,1.0089,0;-4.5324,9.1341,0;-3.3336,10.4021,0;-1.2205,8.8517,0;-2.8451,8.7258,0;-1.9871,8.1985,0;1.7371,0,0;-2.6089,9.7047,0;.8707,1.5184,0;1.7393,1.0052,0;-4.2965,10.1119,0;-1.0064,6.7725,0;-1.9098,7.2015,0;2.6039,-.5053,0;-.9287,5.7703,0;-2.7362,6.6385,0;3.4805,-.0074,0;-2.6586,5.6363,0;3.4848,1.0014,0;.1746,3.2372,0;-.5268,3.9499,0;-1.6049,9.7825,0;2.6132,1.498,0;.8761,2.5245,0;-1.7544,5.1971,0;2.6375,3.506,0;3.6261,2.494,0;-5.0231,10.7989,0;2.6262,2.5061,0;-.4326,-.2506,0;-3.9229,7.9606,0;.8712,-.9993,0;-.4337,1.2576,0;-5.0118,8.992,0;-3.2163,10.8882,0;-.7344,8.7345,0;-.5944,7.0559,0;2.923,-.8903,0;2.2805,-.8867,0;-.4448,5.8959,0;-.7201,5.3159,0;-3.2206,6.5143,0;-2.9422,7.0941,0;3.9733,.0769,0;3.6486,-.4783,0;-2.7946,5.1551,0;-3.1561,5.6858,0;3.6547,1.4717,0;3.9771,.9141,0;.531,3.5879,0;-.1817,2.8865,0;-.8832,3.5992,0;-.1705,4.3006,0;-1.3432,10.2085,0;-2.046,4.791,0;

Duplicates ChEBI183634_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p7.sdf

Formula	C₂₄H₂₆FN₄O₂S
MW	453.55
InChIKey	BJIPVHLRWSDKOS-WXYZFHPUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	5.2766
PSA	69.23
MR	136.742
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.39302
PM7_Total_Energy_ev	-5269.30924
PM7_Electronic_Energy_ev	-44830.17791
PM7_Dipole_Debye	6.04164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.202
PM7_LUMO_Energy_ev	-3.653
PM7_COSMO_Area_square_ang	439.87
PM7_COSMO_Volue_cubic_ang	514.74
PM7_Electron_Affinity_ev	3.653
PM7_Ionization_Energy_ev	11.202
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-7.4275
PM7_Electronigativity_ev	7.4275
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	7.307955523910452
OPENEYE_Name	(1~{R},3~{S})-3-[2-[(1~{R})-4-(6-fluoro-1~{H}-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]ethyl]-2$l^{6}-thia-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILES	c1cc2c3c(c1)N(S(=O)(=O)N3CCC2)CC[NH+]4CC=C(CC4)c5c[nH]c6c5ccc(c6)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2C1=CC[N@@H+](CC1)CCN1c2cccc3c2N(S1(=O)=O)CCC3
InChI	1/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2/p+1/fC24H26FN4O2S/h27H/q+1
InChI_3D	1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2/p+1
AuxInfo	1/1/N:1,20,3,17,4,5,2,15,19,22,18,21,24,23,6,7,16,10,14,8,9,11,12,13,31,25,28,27,26,29,30,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;d7s8;s3;s6d8;d4;d10s12;s5d6;;s9d15;s10;s15;s16;s17;s19;s20;;s23;s7s11;s13s22;s12s23;s18s21s24;;;s14;s26s27d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;-3.8054,8.4466,0;.8707,-.4993,0;0,1.0089,0;-4.5324,9.1341,0;-3.3336,10.4021,0;-1.2205,8.8517,0;-2.8451,8.7258,0;-1.9871,8.1985,0;1.7371,0,0;-2.6089,9.7047,0;.8707,1.5184,0;1.7393,1.0052,0;-4.2965,10.1119,0;-1.0064,6.7725,0;-1.9098,7.2015,0;2.6039,-.5053,0;-.9287,5.7703,0;-2.7362,6.6385,0;3.4805,-.0074,0;-2.6586,5.6363,0;3.4848,1.0014,0;.1746,3.2372,0;-.5268,3.9499,0;-1.6049,9.7825,0;2.6132,1.498,0;.8761,2.5245,0;-1.7544,5.1971,0;2.6375,3.506,0;3.6261,2.494,0;-5.0231,10.7989,0;2.6262,2.5061,0;-.4326,-.2506,0;-3.9229,7.9606,0;.8712,-.9993,0;-.4337,1.2576,0;-5.0118,8.992,0;-3.2163,10.8882,0;-.7344,8.7345,0;-.5944,7.0559,0;2.923,-.8903,0;2.2805,-.8867,0;-.4448,5.8959,0;-.7201,5.3159,0;-3.2206,6.5143,0;-2.9422,7.0941,0;3.9733,.0769,0;3.6486,-.4783,0;-2.7946,5.1551,0;-3.1561,5.6858,0;3.6547,1.4717,0;3.9771,.9141,0;.531,3.5879,0;-.1817,2.8865,0;-.8832,3.5992,0;-.1705,4.3006,0;-1.3432,10.2085,0;-2.046,4.791,0;
Duplicates	ChEBI183634_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p7.sdf