CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08962 (8586)

Formula C₁₈H₂₆N₂O₄S

MW 366.47

InChIKey RMTYNAPTNBJHQI-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.0311

PSA 103.88

MR 95.1782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.0088

PM7_Total_Energy_ev -4293.14995

PM7_Electronic_Energy_ev -35804.48436

PM7_Dipole_Debye 8.29193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 354.62

PM7_COSMO_Volue_cubic_ang 434.9

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 2.5695888841747987

OPENEYE_Name 1-[(1~{S},2~{S},3~{R},4~{R})-3-hydroxy-4,7,7-trimethyl-norbornan-2-yl]-3-(p-tolylsulfonyl)urea

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1[C@H](O)[C@]2(C([C@@H]1CC2)(C)C)C

InChI 1/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/f/h19-20H

InChI_3D 1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1

AuxInfo 1/1/N:15,17,18,16,1,2,3,4,8,9,5,6,10,11,12,7,14,13,19,20,24,21,22,23,25/E:(2,3)(5,6)(7,8)(23,24)/F:m/E:m/CRV:25.6/rA:51cCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s10;s11;s9s12;s10s13;s5;s13;s14;s14;s7s11;s7;d7;;;s12;s6s20d22d23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s24;/rC:-7.2756,-2.5508,0;-6.9628,-4.2574,0;-6.2869,-2.3696,0;-5.9741,-4.0762,0;-7.6086,-3.4938,0;-5.6311,-3.1313,0;-3.3282,-1.8288,0;;0,1.018,0;-.8638,-.5038,0;-1.7572,0,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-8.5922,-3.6741,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-2.3446,-1.6485,0;-3.6639,-2.7708,0;-3.9762,-1.0671,0;-4.8278,-1.9674,0;-4.4672,-3.9347,0;-3.48,.7107,0;-4.6475,-2.951,0;-7.6002,-2.1705,0;-7.1313,-4.7282,0;-6.1205,-1.8981,0;-5.6512,-4.458,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.8602,-1.0038,0;-2.2499,.0852,0;-1.9301,1.4872,0;-8.6823,-3.1823,0;-8.502,-4.1659,0;-9.084,-3.7643,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-2.0206,-2.0293,0;-3.3399,-3.1516,0;-3.8022,1.0931,0;

Duplicates DB08962

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08962.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08962.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08962.sdf

Formula	C₁₈H₂₆N₂O₄S
MW	366.47
InChIKey	RMTYNAPTNBJHQI-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.0311
PSA	103.88
MR	95.1782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.0088
PM7_Total_Energy_ev	-4293.14995
PM7_Electronic_Energy_ev	-35804.48436
PM7_Dipole_Debye	8.29193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	354.62
PM7_COSMO_Volue_cubic_ang	434.9
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	2.5695888841747987
OPENEYE_Name	1-[(1~{S},2~{S},3~{R},4~{R})-3-hydroxy-4,7,7-trimethyl-norbornan-2-yl]-3-(p-tolylsulfonyl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1[C@H](O)[C@]2(C([C@@H]1CC2)(C)C)C
InChI	1/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/f/h19-20H
InChI_3D	1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1
AuxInfo	1/1/N:15,17,18,16,1,2,3,4,8,9,5,6,10,11,12,7,14,13,19,20,24,21,22,23,25/E:(2,3)(5,6)(7,8)(23,24)/F:m/E:m/CRV:25.6/rA:51cCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s10;s11;s9s12;s10s13;s5;s13;s14;s14;s7s11;s7;d7;;;s12;s6s20d22d23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s24;/rC:-7.2756,-2.5508,0;-6.9628,-4.2574,0;-6.2869,-2.3696,0;-5.9741,-4.0762,0;-7.6086,-3.4938,0;-5.6311,-3.1313,0;-3.3282,-1.8288,0;;0,1.018,0;-.8638,-.5038,0;-1.7572,0,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-8.5922,-3.6741,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-2.3446,-1.6485,0;-3.6639,-2.7708,0;-3.9762,-1.0671,0;-4.8278,-1.9674,0;-4.4672,-3.9347,0;-3.48,.7107,0;-4.6475,-2.951,0;-7.6002,-2.1705,0;-7.1313,-4.7282,0;-6.1205,-1.8981,0;-5.6512,-4.458,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.8602,-1.0038,0;-2.2499,.0852,0;-1.9301,1.4872,0;-8.6823,-3.1823,0;-8.502,-4.1659,0;-9.084,-3.7643,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-2.0206,-2.0293,0;-3.3399,-3.1516,0;-3.8022,1.0931,0;
Duplicates	DB08962
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08962.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08962.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08962.sdf