CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111956_p0_t1 (13071)

Formula C₁₉H₂₈N₃O₄S

MW 394.51

InChIKey YXVPQTLPRNPREV-SQDLGMKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.567

PSA 96.2

MR 113.162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.60827

PM7_Total_Energy_ev -4622.0187

PM7_Electronic_Energy_ev -38756.03223

PM7_Dipole_Debye 21.23161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.478

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 393.59

PM7_COSMO_Volue_cubic_ang 466.16

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 11.478

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -7.578

PM7_Electronigativity_ev 7.578

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 7.362318461538462

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

SMILES c1cc(cc2c1oc(=O)[nH]2)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)[nH]c(=O)o2

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/h20-21H/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:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,4,5,7,20,22,21,23,24,25,26,27/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4s7;s12s16;s13s14s19;d7;;;s5s7;s6s21d24d25;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;s20;s22;/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;-1.7306,-1.0025,0;-1.3739,-6.4777,0;4.2858,.5024,0;-1.3666,.3641,0;-.3641,-1.3666,0;2.6938,1.3169,0;-.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;-1.0563,-4.6856,0;-2.051,-4.7884,0;2.8483,-.788,0;-.8924,-6.3427,0;

Duplicates CHEMBL111956_p0_t1;CHEMBL111956_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t1.sdf

Formula	C₁₉H₂₈N₃O₄S
MW	394.51
InChIKey	YXVPQTLPRNPREV-SQDLGMKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.567
PSA	96.2
MR	113.162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.60827
PM7_Total_Energy_ev	-4622.0187
PM7_Electronic_Energy_ev	-38756.03223
PM7_Dipole_Debye	21.23161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.478
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	393.59
PM7_COSMO_Volue_cubic_ang	466.16
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	11.478
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-7.578
PM7_Electronigativity_ev	7.578
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	7.362318461538462
OPENEYE_Name	5-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(cc2c1oc(=O)[nH]2)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)[nH]c(=O)o2
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/h20-21H/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:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,4,5,7,20,22,21,23,24,25,26,27/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4s7;s12s16;s13s14s19;d7;;;s5s7;s6s21d24d25;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;s20;s22;/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;-1.7306,-1.0025,0;-1.3739,-6.4777,0;4.2858,.5024,0;-1.3666,.3641,0;-.3641,-1.3666,0;2.6938,1.3169,0;-.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;-1.0563,-4.6856,0;-2.051,-4.7884,0;2.8483,-.788,0;-.8924,-6.3427,0;
Duplicates	CHEMBL111956_p0_t1;CHEMBL111956_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t1.sdf