CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188264_s0_p0 (102615)

Formula C₁₅H₂₁N₃O₄S

MW 339.41

InChIKey JMHDCYDSYHLATB-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.4011

PSA 107.12

MR 88.0882

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.63777

PM7_Total_Energy_ev -4042.08538

PM7_Electronic_Energy_ev -30092.00675

PM7_Dipole_Debye 5.25341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 345.25

PM7_COSMO_Volue_cubic_ang 384.88

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.447752293577982

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

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)NN2CC3CC(CC3C2)O

Canonical_SMILES O[C@@H]1C[C@H]2[C@@H](C1)CN(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)/f/h16-17H

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)/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:44cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.6049,2.58,0;8.1031,1.7049,0;6.0979,1.712,0;7.5961,.8369,0;7.6049,2.572,0;6.5909,.8361,0;4.5822,-.8858,0;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;;8.1093,3.4355,0;3.0866,-.0122,0;4.0866,-.0173,0;5.5822,-.8909,0;4.0778,-1.7493,0;5.2231,.477,0;6.95,-.5318,0;-1.3059,-1.1649,0;6.0866,-.0274,0;6.3578,3.0146,0;8.6031,1.7031,0;5.598,1.716,0;7.8452,.4034,0;.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;8.5411,3.1833,0;7.6776,3.6877,0;8.3615,3.8673,0;4.3388,.4145,0;5.83,-1.3251,0;-1.7807,-1.0082,0;

Duplicates ChEBI188264_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p0.sdf

Formula	C₁₅H₂₁N₃O₄S
MW	339.41
InChIKey	JMHDCYDSYHLATB-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.4011
PSA	107.12
MR	88.0882
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.63777
PM7_Total_Energy_ev	-4042.08538
PM7_Electronic_Energy_ev	-30092.00675
PM7_Dipole_Debye	5.25341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	345.25
PM7_COSMO_Volue_cubic_ang	384.88
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.447752293577982
OPENEYE_Name	1-[(3~{a}~{S},6~{a}~{R})-5-hydroxy-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]-3-(p-tolylsulfonyl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)NN2CC3CC(CC3C2)O
Canonical_SMILES	O[C@@H]1C[C@H]2[C@@H](C1)CN(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)/f/h16-17H
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)/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:44cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.6049,2.58,0;8.1031,1.7049,0;6.0979,1.712,0;7.5961,.8369,0;7.6049,2.572,0;6.5909,.8361,0;4.5822,-.8858,0;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;;8.1093,3.4355,0;3.0866,-.0122,0;4.0866,-.0173,0;5.5822,-.8909,0;4.0778,-1.7493,0;5.2231,.477,0;6.95,-.5318,0;-1.3059,-1.1649,0;6.0866,-.0274,0;6.3578,3.0146,0;8.6031,1.7031,0;5.598,1.716,0;7.8452,.4034,0;.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;8.5411,3.1833,0;7.6776,3.6877,0;8.3615,3.8673,0;4.3388,.4145,0;5.83,-1.3251,0;-1.7807,-1.0082,0;
Duplicates	ChEBI188264_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188264_s0_p0.sdf