CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02752 (3023)

Formula C₁₂H₁₅NO₄S

MW 269.31

InChIKey CGPHGPCHVUSFFA-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 2.2514

PSA 83.06

MR 70.1988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.07375

PM7_Total_Energy_ev -3220.67102

PM7_Electronic_Energy_ev -21380.30178

PM7_Dipole_Debye 8.1445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 266.08

PM7_COSMO_Volue_cubic_ang 301.8

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.8076579991185544

OPENEYE_Name (1~{S},2~{R})-1-(p-tolylsulfonyl)pyrrolidine-2-carboxylic acid

SMILES c1cc(ccc1C)S(=O)(=O)N2CCCC2C(=O)O

Canonical_SMILES OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C

InChI 1/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1

AuxInfo 1/1/N:12,8,9,1,2,3,4,10,5,6,11,7,13,14,17,15,16,18/E:(4,5)(6,7)(14,15)(16,17)/F:12,8,9,1,2,3,4,10,5,6,11,7,13,17,14,15,16,18/E:(4,5)(6,7)(16,17)/CRV:18.6/rA:33cCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s7s9;s5;s10s11;d7;;;s7;s6s13d15d16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s17;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4931,6.553,0;.5008,1.5426,0;3.7208,.8236,0;1.4993,2.5441,0;-.5007,2.5411,0;3.0136,-.7575,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.0069,6.5522,0;.9931,6.5538,0;.4924,7.053,0;3.47,-.9616,0;

Duplicates DB02752

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02752.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02752.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02752.sdf

Formula	C₁₂H₁₅NO₄S
MW	269.31
InChIKey	CGPHGPCHVUSFFA-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	2.2514
PSA	83.06
MR	70.1988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.07375
PM7_Total_Energy_ev	-3220.67102
PM7_Electronic_Energy_ev	-21380.30178
PM7_Dipole_Debye	8.1445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	266.08
PM7_COSMO_Volue_cubic_ang	301.8
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.8076579991185544
OPENEYE_Name	(1~{S},2~{R})-1-(p-tolylsulfonyl)pyrrolidine-2-carboxylic acid
SMILES	c1cc(ccc1C)S(=O)(=O)N2CCCC2C(=O)O
Canonical_SMILES	OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C
InChI	1/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1
AuxInfo	1/1/N:12,8,9,1,2,3,4,10,5,6,11,7,13,14,17,15,16,18/E:(4,5)(6,7)(14,15)(16,17)/F:12,8,9,1,2,3,4,10,5,6,11,7,13,17,14,15,16,18/E:(4,5)(6,7)(16,17)/CRV:18.6/rA:33cCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s7s9;s5;s10s11;d7;;;s7;s6s13d15d16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s17;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4931,6.553,0;.5008,1.5426,0;3.7208,.8236,0;1.4993,2.5441,0;-.5007,2.5411,0;3.0136,-.7575,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.0069,6.5522,0;.9931,6.5538,0;.4924,7.053,0;3.47,-.9616,0;
Duplicates	DB02752
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02752.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02752.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02752.sdf