CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111956_p7_t0 (13072)

Formula C₁₉H₂₈N₃O₄S

MW 394.51

InChIKey YXVPQTLPRNPREV-AIINJKDSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.9793

PSA 96.46

MR 112.36

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.52036

PM7_Total_Energy_ev -4621.54336

PM7_Electronic_Energy_ev -40929.88427

PM7_Dipole_Debye 9.03131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.046

PM7_LUMO_Energy_ev -3.428

PM7_COSMO_Area_square_ang 370

PM7_COSMO_Volue_cubic_ang 461.97

PM7_Electron_Affinity_ev 3.428

PM7_Ionization_Energy_ev 12.046

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -7.737

PM7_Electronigativity_ev 7.737

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 6.9460627755859825

OPENEYE_Name 5-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-ol

SMILES c1cc(cc2c1oc(n2)O)S(=O)(=O)N3CCCC3CC[NH+]4CCC(CC4)C

Canonical_SMILES C[C@@H]1CC[N@H+](CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)nc(o2)O

InChI 1/C19H27N3O4S/c1-14-6-10-21(11-7-14)12-8-15-3-2-9-22(15)27(24,25)16-4-5-18-17(13-16)20-19(23)26-18/h4-5,13-15H,2-3,6-12H2,1H3,(H,20,23)/p+1/fC19H28N3O4S/h21,23H/q+1

InChI_3D 1S/C19H27N3O4S/c1-14-6-10-21(11-7-14)12-8-15-3-2-9-22(15)27(24,25)16-4-5-18-17(13-16)20-19(23)26-18/h4-5,13-15H,2-3,6-12H2,1H3,(H,20,23)/p+1/t15-/m1/s1

AuxInfo 1/1/N:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,4,5,7,20,21,22,26,23,24,25,27/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4d7;s13s14s19;s12s16;;;s5s7;s7;s6s22d23d24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s26;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;-3.317,-1.34,0;-2.8163,-2.2073,0;-2.942,-7.241,0;-1.5073,-8.2166,0;-2.6459,-.5987,0;-2.3767,-6.4097,0;-.942,-7.3854,0;-2.5044,-8.1402,0;-1.8361,-2.0015,0;-2.3297,-9.8814,0;-1.6563,-3.7423,0;-1.5536,-4.737,0;2.6938,-.3125,0;-1.3739,-6.4777,0;-1.7306,-1.0025,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-3.7218,-1.6335,0;-3.6508,-.9678,0;-2.6626,-2.6831,0;-3.2732,-2.4103,0;-3.347,-7.5341,0;-3.3006,-6.8926,0;-1.0515,-8.4221,0;-1.631,-8.701,0;-3.0502,-.3045,0;-2.3964,-.1653,0;-2.8331,-6.2055,0;-2.2558,-5.9246,0;-.5352,-7.0946,0;-.5843,-7.7348,0;-2.9854,-8.2766,0;-1.3361,-2.0021,0;-1.8322,-9.8315,0;-2.8272,-9.9313,0;-2.2798,-10.3789,0;-1.159,-3.6909,0;-2.1537,-3.7936,0;-2.051,-4.7884,0;-1.0563,-4.6856,0;4.5358,.9354,0;-.8924,-6.3427,0;

Duplicates CHEMBL111956_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p7_t0.sdf

Formula	C₁₉H₂₈N₃O₄S
MW	394.51
InChIKey	YXVPQTLPRNPREV-AIINJKDSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.9793
PSA	96.46
MR	112.36
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.52036
PM7_Total_Energy_ev	-4621.54336
PM7_Electronic_Energy_ev	-40929.88427
PM7_Dipole_Debye	9.03131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.046
PM7_LUMO_Energy_ev	-3.428
PM7_COSMO_Area_square_ang	370
PM7_COSMO_Volue_cubic_ang	461.97
PM7_Electron_Affinity_ev	3.428
PM7_Ionization_Energy_ev	12.046
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-7.737
PM7_Electronigativity_ev	7.737
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	6.9460627755859825
OPENEYE_Name	5-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-ol
SMILES	c1cc(cc2c1oc(n2)O)S(=O)(=O)N3CCCC3CC[NH+]4CCC(CC4)C
Canonical_SMILES	C[C@@H]1CC[N@H+](CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)nc(o2)O
InChI	1/C19H27N3O4S/c1-14-6-10-21(11-7-14)12-8-15-3-2-9-22(15)27(24,25)16-4-5-18-17(13-16)20-19(23)26-18/h4-5,13-15H,2-3,6-12H2,1H3,(H,20,23)/p+1/fC19H28N3O4S/h21,23H/q+1
InChI_3D	1S/C19H27N3O4S/c1-14-6-10-21(11-7-14)12-8-15-3-2-9-22(15)27(24,25)16-4-5-18-17(13-16)20-19(23)26-18/h4-5,13-15H,2-3,6-12H2,1H3,(H,20,23)/p+1/t15-/m1/s1
AuxInfo	1/1/N:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,4,5,7,20,21,22,26,23,24,25,27/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4d7;s13s14s19;s12s16;;;s5s7;s7;s6s22d23d24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s26;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;-3.317,-1.34,0;-2.8163,-2.2073,0;-2.942,-7.241,0;-1.5073,-8.2166,0;-2.6459,-.5987,0;-2.3767,-6.4097,0;-.942,-7.3854,0;-2.5044,-8.1402,0;-1.8361,-2.0015,0;-2.3297,-9.8814,0;-1.6563,-3.7423,0;-1.5536,-4.737,0;2.6938,-.3125,0;-1.3739,-6.4777,0;-1.7306,-1.0025,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-3.7218,-1.6335,0;-3.6508,-.9678,0;-2.6626,-2.6831,0;-3.2732,-2.4103,0;-3.347,-7.5341,0;-3.3006,-6.8926,0;-1.0515,-8.4221,0;-1.631,-8.701,0;-3.0502,-.3045,0;-2.3964,-.1653,0;-2.8331,-6.2055,0;-2.2558,-5.9246,0;-.5352,-7.0946,0;-.5843,-7.7348,0;-2.9854,-8.2766,0;-1.3361,-2.0021,0;-1.8322,-9.8315,0;-2.8272,-9.9313,0;-2.2798,-10.3789,0;-1.159,-3.6909,0;-2.1537,-3.7936,0;-2.051,-4.7884,0;-1.0563,-4.6856,0;4.5358,.9354,0;-.8924,-6.3427,0;
Duplicates	CHEMBL111956_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p7_t0.sdf