CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13675 (11452)

Formula C₁₄H₂₁N₃O₃S

MW 311.4

InChIKey XXYTXQGCRQLRHA-XQMQJMAZNA-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 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 4.3416

PSA 109.67

MR 81.8268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.99442

PM7_Total_Energy_ev -3625.62805

PM7_Electronic_Energy_ev -26486.75818

PM7_Dipole_Debye 7.0937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 325.82

PM7_COSMO_Volue_cubic_ang 364.91

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.2483117343844756

OPENEYE_Name 1-(3-amino-4-methyl-phenyl)sulfonyl-3-cyclohexyl-urea

SMILES c1cc(cc(c1C)N)S(=O)(=O)NC(=O)NC2CCCCC2

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(c(c1)N)C)NC1CCCCC1

InChI 1/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)

AuxInfo 1/1/N:14,8,9,10,11,12,1,2,3,4,13,6,5,7,15,16,17,18,19,20,21/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;s9;s10;s11s12;s4;s5;s7s13;s7;d7;;;s6s17d19d20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,4.5104,0;-3.0655,8.2759,0;-2.0805,8.1032,0;-3.712,7.513,0;-1.7385,7.1579,0;-3.37,6.5677,0;-2.3816,6.3854,0;0,-1,0;1.7328,-.0038,0;-.866,5.5104,0;0,4.0104,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,8.5272,0;-2.894,8.7456,0;-2.0804,8.6032,0;-1.588,8.1895,0;-4.1457,7.2642,0;-4.0319,7.8973,0;-1.3055,7.4079,0;-1.4164,6.7755,0;-3.373,6.0677,0;-3.8628,6.4828,0;-2.5544,5.9162,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7321,-.5038,0;2.1662,.2456,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates DB13675

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13675.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13675.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13675.sdf

Formula	C₁₄H₂₁N₃O₃S
MW	311.4
InChIKey	XXYTXQGCRQLRHA-XQMQJMAZNA-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	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	4.3416
PSA	109.67
MR	81.8268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.99442
PM7_Total_Energy_ev	-3625.62805
PM7_Electronic_Energy_ev	-26486.75818
PM7_Dipole_Debye	7.0937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	325.82
PM7_COSMO_Volue_cubic_ang	364.91
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.2483117343844756
OPENEYE_Name	1-(3-amino-4-methyl-phenyl)sulfonyl-3-cyclohexyl-urea
SMILES	c1cc(cc(c1C)N)S(=O)(=O)NC(=O)NC2CCCCC2
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(c(c1)N)C)NC1CCCCC1
InChI	1/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)
AuxInfo	1/1/N:14,8,9,10,11,12,1,2,3,4,13,6,5,7,15,16,17,18,19,20,21/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;s9;s10;s11s12;s4;s5;s7s13;s7;d7;;;s6s17d19d20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,4.5104,0;-3.0655,8.2759,0;-2.0805,8.1032,0;-3.712,7.513,0;-1.7385,7.1579,0;-3.37,6.5677,0;-2.3816,6.3854,0;0,-1,0;1.7328,-.0038,0;-.866,5.5104,0;0,4.0104,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,8.5272,0;-2.894,8.7456,0;-2.0804,8.6032,0;-1.588,8.1895,0;-4.1457,7.2642,0;-4.0319,7.8973,0;-1.3055,7.4079,0;-1.4164,6.7755,0;-3.373,6.0677,0;-3.8628,6.4828,0;-2.5544,5.9162,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7321,-.5038,0;2.1662,.2456,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	DB13675
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13675.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13675.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13675.sdf