CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01120_p7 (1312)

Formula C₁₅H₂₂N₃O₃S

MW 324.42

InChIKey BOVGTQGAOIONJV-BLLUQKNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.6445

PSA 88.09

MR 87.8891

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.70386

PM7_Total_Energy_ev -3753.88902

PM7_Electronic_Energy_ev -28438.91651

PM7_Dipole_Debye 14.61972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.233

PM7_LUMO_Energy_ev -4.908

PM7_COSMO_Area_square_ang 332.58

PM7_COSMO_Volue_cubic_ang 376.59

PM7_Electron_Affinity_ev 4.908

PM7_Ionization_Energy_ev 12.233

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -8.5705

PM7_Electronigativity_ev 8.5705

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 10.027777508532424

OPENEYE_Name 1-[(3~{a}~{S},6~{a}~{R})-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+]2CC3CCCC3C2

Canonical_SMILES O=C(N[N@@H+]1C[C@@H]2[C@H](C1)CCC2)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/p+1/fC15H22N3O3S/h16-18H/q+1

InChI_3D 1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/p+1/t12-,13+

AuxInfo 1/1/N:15,8,9,10,1,2,3,4,11,12,5,13,14,6,7,17,18,16,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/F:m/E:m/CRV:22.6/rA:44cCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;;s9s11;s10s12s13;s5;s11s12;s7s16;s7;d7;;;s6s18d20d21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s17;s18;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;7.0385,1.1899,0;9.2544,-.9118,0;10.0704,1.5572,0;7.8255,-.4407,0;8.6422,2.0304,0;-.3731,-.3328,0;-.37,.3363,0;.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;11.0032,.4061,0;10.6894,-.5433,0;11.321,-.2255,0;4.2915,1.6418,0;5.9875,1.9933,0;3.4565,-.3486,0;

Duplicates DB01120_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p7.sdf

Formula	C₁₅H₂₂N₃O₃S
MW	324.42
InChIKey	BOVGTQGAOIONJV-BLLUQKNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.6445
PSA	88.09
MR	87.8891
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.70386
PM7_Total_Energy_ev	-3753.88902
PM7_Electronic_Energy_ev	-28438.91651
PM7_Dipole_Debye	14.61972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.233
PM7_LUMO_Energy_ev	-4.908
PM7_COSMO_Area_square_ang	332.58
PM7_COSMO_Volue_cubic_ang	376.59
PM7_Electron_Affinity_ev	4.908
PM7_Ionization_Energy_ev	12.233
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-8.5705
PM7_Electronigativity_ev	8.5705
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	10.027777508532424
OPENEYE_Name	1-[(3~{a}~{S},6~{a}~{R})-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+]2CC3CCCC3C2
Canonical_SMILES	O=C(N[N@@H+]1C[C@@H]2[C@H](C1)CCC2)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/p+1/fC15H22N3O3S/h16-18H/q+1
InChI_3D	1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/p+1/t12-,13+
AuxInfo	1/1/N:15,8,9,10,1,2,3,4,11,12,5,13,14,6,7,17,18,16,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/F:m/E:m/CRV:22.6/rA:44cCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;;s9s11;s10s12s13;s5;s11s12;s7s16;s7;d7;;;s6s18d20d21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s17;s18;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;7.0385,1.1899,0;9.2544,-.9118,0;10.0704,1.5572,0;7.8255,-.4407,0;8.6422,2.0304,0;-.3731,-.3328,0;-.37,.3363,0;.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;11.0032,.4061,0;10.6894,-.5433,0;11.321,-.2255,0;4.2915,1.6418,0;5.9875,1.9933,0;3.4565,-.3486,0;
Duplicates	DB01120_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p7.sdf