CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188264_s0_p7 (102616)

Formula C₁₅H₂₂N₃O₄S

MW 340.42

InChIKey JMHDCYDSYHLATB-QIAXJHRWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.6153

PSA 108.32

MR 89.0509

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.77868

PM7_Total_Energy_ev -4049.07565

PM7_Electronic_Energy_ev -30560.95169

PM7_Dipole_Debye 14.22657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.224

PM7_LUMO_Energy_ev -4.982

PM7_COSMO_Area_square_ang 348.5

PM7_COSMO_Volue_cubic_ang 390.15

PM7_Electron_Affinity_ev 4.982

PM7_Ionization_Energy_ev 12.224

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -8.603

PM7_Electronigativity_ev 8.603

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 10.219774785970726

OPENEYE_Name 1-[(3~{a}~{S},6~{a}~{R})-5-hydroxy-1,2,3,3~{a},4,5,6,6~{a}-octahydrocyclopenta[c]pyrrol-2-ium-2-yl]-3-(p-tolylsulfonyl)urea

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)N[NH+]2CC3CC(CC3C2)O

Canonical_SMILES O[C@@H]1C[C@H]2[C@@H](C1)C[N@@H+](C2)NC(=O)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)/p+1/fC15H22N3O4S/h16-18H/q+1

InChI_3D 1S/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)/p+1/t11-,12+,13-

AuxInfo 1/1/N:15,1,2,3,4,8,9,10,11,5,12,13,14,6,7,17,18,16,22,19,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(11,12)(21,22)/F:m/E:m/CRV:23.6/rA:45cCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s8s10;s9s11s12;s8s9;s5;s10s11;s7s16;s7;d7;;;s14;s6s18d20d21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s18;s22;s16;/rC:9.1522,-.4223,0;9.6967,1.225,0;8.1978,-.1069,0;8.7423,1.5405,0;9.8968,.2452,0;7.988,.8761,0;5.3425,.8384,0;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;;10.8463,-.0686,0;3.0866,-.0122,0;4.393,1.1522,0;6.089,1.5037,0;5.5455,-.1408,0;6.7247,.2404,0;7.3523,2.1394,0;-1.3059,-1.1649,0;7.0385,1.1899,0;9.2544,-.9118,0;10.0704,1.5572,0;7.8255,-.4407,0;8.6422,2.0304,0;.1598,1.0583,0;.7971,1.2621,0;.7853,-1.2695,0;.1499,-1.0598,0;2.2971,1.2613,0;2.9336,1.0527,0;2.9231,-1.0749,0;2.2857,-1.2784,0;1.945,.1981,0;1.1335,-.2115,0;-.37,.3363,0;11.0032,.4061,0;10.6894,-.5433,0;11.321,-.2255,0;4.2915,1.6418,0;5.9875,1.9933,0;-1.7807,-1.0082,0;3.4565,-.3486,0;

Duplicates ChEBI188264_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p7.sdf

Formula	C₁₅H₂₂N₃O₄S
MW	340.42
InChIKey	JMHDCYDSYHLATB-QIAXJHRWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.6153
PSA	108.32
MR	89.0509
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.77868
PM7_Total_Energy_ev	-4049.07565
PM7_Electronic_Energy_ev	-30560.95169
PM7_Dipole_Debye	14.22657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.224
PM7_LUMO_Energy_ev	-4.982
PM7_COSMO_Area_square_ang	348.5
PM7_COSMO_Volue_cubic_ang	390.15
PM7_Electron_Affinity_ev	4.982
PM7_Ionization_Energy_ev	12.224
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-8.603
PM7_Electronigativity_ev	8.603
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	10.219774785970726
OPENEYE_Name	1-[(3~{a}~{S},6~{a}~{R})-5-hydroxy-1,2,3,3~{a},4,5,6,6~{a}-octahydrocyclopenta[c]pyrrol-2-ium-2-yl]-3-(p-tolylsulfonyl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)N[NH+]2CC3CC(CC3C2)O
Canonical_SMILES	O[C@@H]1C[C@H]2[C@@H](C1)C[N@@H+](C2)NC(=O)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)/p+1/fC15H22N3O4S/h16-18H/q+1
InChI_3D	1S/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)/p+1/t11-,12+,13-
AuxInfo	1/1/N:15,1,2,3,4,8,9,10,11,5,12,13,14,6,7,17,18,16,22,19,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(11,12)(21,22)/F:m/E:m/CRV:23.6/rA:45cCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s8s10;s9s11s12;s8s9;s5;s10s11;s7s16;s7;d7;;;s14;s6s18d20d21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s18;s22;s16;/rC:9.1522,-.4223,0;9.6967,1.225,0;8.1978,-.1069,0;8.7423,1.5405,0;9.8968,.2452,0;7.988,.8761,0;5.3425,.8384,0;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;;10.8463,-.0686,0;3.0866,-.0122,0;4.393,1.1522,0;6.089,1.5037,0;5.5455,-.1408,0;6.7247,.2404,0;7.3523,2.1394,0;-1.3059,-1.1649,0;7.0385,1.1899,0;9.2544,-.9118,0;10.0704,1.5572,0;7.8255,-.4407,0;8.6422,2.0304,0;.1598,1.0583,0;.7971,1.2621,0;.7853,-1.2695,0;.1499,-1.0598,0;2.2971,1.2613,0;2.9336,1.0527,0;2.9231,-1.0749,0;2.2857,-1.2784,0;1.945,.1981,0;1.1335,-.2115,0;-.37,.3363,0;11.0032,.4061,0;10.6894,-.5433,0;11.321,-.2255,0;4.2915,1.6418,0;5.9875,1.9933,0;-1.7807,-1.0082,0;3.4565,-.3486,0;
Duplicates	ChEBI188264_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p7.sdf