CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00839_p0 (951)

Formula C₁₄H₂₁N₃O₃S

MW 311.4

InChIKey OUDSBRTVNLOZBN-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.5744

PSA 86.89

MR 84.2334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.11003

PM7_Total_Energy_ev -3623.90722

PM7_Electronic_Energy_ev -26344.21789

PM7_Dipole_Debye 6.97408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 327.65

PM7_COSMO_Volue_cubic_ang 368.58

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.4947761976887692

OPENEYE_Name 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)NN2CCCCCC2

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1

InChI 1/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/f/h15-16H

InChI_3D 1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

AuxInfo 1/1/N:14,8,9,10,11,1,2,3,4,12,13,5,6,7,16,17,15,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11;s5;s12s13;s7s15;s7;d7;;;s6s17d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;/rC:-3.7789,5.7498,0;-2.8938,7.2421,0;-2.9143,5.237,0;-2.0293,6.7293,0;-3.7643,6.7497,0;-2.0351,5.7242,0;-.3266,3.704,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.6244,7.2598,0;.5218,2.194,0;.5335,3.1939,0;-.3149,4.704,0;-1.1984,3.2142,0;-1.6851,4.354,0;-.6649,6.0742,0;-1.175,5.2141,0;-4.2151,5.5055,0;-2.8887,7.7421,0;-2.9216,4.7371,0;-1.5941,6.9755,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.8794,6.8298,0;-4.3693,7.6899,0;-5.0544,7.5149,0;.9694,3.4388,0;.121,4.9489,0;

Duplicates DB00839_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p0.sdf

Formula	C₁₄H₂₁N₃O₃S
MW	311.4
InChIKey	OUDSBRTVNLOZBN-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.5744
PSA	86.89
MR	84.2334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.11003
PM7_Total_Energy_ev	-3623.90722
PM7_Electronic_Energy_ev	-26344.21789
PM7_Dipole_Debye	6.97408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	327.65
PM7_COSMO_Volue_cubic_ang	368.58
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.4947761976887692
OPENEYE_Name	1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)NN2CCCCCC2
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1
InChI	1/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/f/h15-16H
InChI_3D	1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
AuxInfo	1/1/N:14,8,9,10,11,1,2,3,4,12,13,5,6,7,16,17,15,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11;s5;s12s13;s7s15;s7;d7;;;s6s17d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;/rC:-3.7789,5.7498,0;-2.8938,7.2421,0;-2.9143,5.237,0;-2.0293,6.7293,0;-3.7643,6.7497,0;-2.0351,5.7242,0;-.3266,3.704,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.6244,7.2598,0;.5218,2.194,0;.5335,3.1939,0;-.3149,4.704,0;-1.1984,3.2142,0;-1.6851,4.354,0;-.6649,6.0742,0;-1.175,5.2141,0;-4.2151,5.5055,0;-2.8887,7.7421,0;-2.9216,4.7371,0;-1.5941,6.9755,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.8794,6.8298,0;-4.3693,7.6899,0;-5.0544,7.5149,0;.9694,3.4388,0;.121,4.9489,0;
Duplicates	DB00839_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p0.sdf