CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01120_p0 (1311)

Formula C₁₅H₂₁N₃O₃S

MW 323.41

InChIKey BOVGTQGAOIONJV-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 2.31

logP 3.4303

PSA 86.89

MR 86.9264

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.14005

PM7_Total_Energy_ev -3746.82533

PM7_Electronic_Energy_ev -28005.82907

PM7_Dipole_Debye 6.42013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 334.32

PM7_COSMO_Volue_cubic_ang 374.93

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.42621146324629

OPENEYE_Name 1-[(3~{a}~{S},6~{a}~{R})-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)NN2CC3CCCC3C2

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)C)NN1C[C@@H]2[C@H](C1)CCC2

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)/f/h16-17H

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)/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:43cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0866,-.0274,0;6.3578,3.0146,0;8.6031,1.7031,0;5.598,1.716,0;7.8452,.4034,0;-.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;8.5411,3.1833,0;7.6776,3.6877,0;8.3615,3.8673,0;4.3388,.4145,0;5.83,-1.3251,0;

Duplicates DB01120_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p0.sdf

Formula	C₁₅H₂₁N₃O₃S
MW	323.41
InChIKey	BOVGTQGAOIONJV-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	2.31
logP	3.4303
PSA	86.89
MR	86.9264
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.14005
PM7_Total_Energy_ev	-3746.82533
PM7_Electronic_Energy_ev	-28005.82907
PM7_Dipole_Debye	6.42013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	334.32
PM7_COSMO_Volue_cubic_ang	374.93
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.42621146324629
OPENEYE_Name	1-[(3~{a}~{S},6~{a}~{R})-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)NN2CC3CCCC3C2
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1C[C@@H]2[C@H](C1)CCC2
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)/f/h16-17H
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)/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:43cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0866,-.0274,0;6.3578,3.0146,0;8.6031,1.7031,0;5.598,1.716,0;7.8452,.4034,0;-.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;8.5411,3.1833,0;7.6776,3.6877,0;8.3615,3.8673,0;4.3388,.4145,0;5.83,-1.3251,0;
Duplicates	DB01120_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01120_p0.sdf