CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111956_p0_t0 (13070)

Formula C₁₉H₂₇N₃O₄S

MW 393.5

InChIKey YXVPQTLPRNPREV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.7651

PSA 95.26

MR 111.397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.02107

PM7_Total_Energy_ev -4613.52683

PM7_Electronic_Energy_ev -40459.10537

PM7_Dipole_Debye 5.52629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 370.75

PM7_COSMO_Volue_cubic_ang 467.42

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.9331973144468657

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

SMILES c1cc(cc2c1oc(n2)O)S(=O)(=O)N3CCCC3CCN4CCC(CC4)C

Canonical_SMILES C[C@@H]1CCN(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)/f/h23H

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)/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:54cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.9659,-1.7159,0;-3.4653,-2.5833,0;-.6216,-5.8925,0;-2.3566,-5.8905,0;-3.2948,-.9746,0;-.6204,-4.8873,0;-2.3554,-4.8853,0;-1.4897,-6.389,0;-2.4851,-2.3775,0;-2.6148,-7.7294,0;-1.4851,-2.3786,0;-1.4862,-3.3786,0;2.6938,-.3125,0;-1.4874,-4.3786,0;-2.3796,-1.3784,0;-.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;-4.3707,-2.0094,0;-4.2998,-1.3437,0;-3.3116,-3.0591,0;-3.9222,-2.7862,0;-.452,-6.3629,0;-.129,-5.8067,0;-2.849,-5.8036,0;-2.5272,-6.3605,0;-3.6992,-.6805,0;-3.0454,-.5413,0;-.1283,-4.9757,0;-.447,-4.4183,0;-2.5278,-4.416,0;-2.8478,-4.9726,0;-1.1691,-6.7727,0;-2.4337,-2.8748,0;-2.2318,-8.0509,0;-2.9977,-7.4079,0;-2.9362,-8.1124,0;-1.4845,-1.8786,0;-.9851,-2.3792,0;-1.9862,-3.3781,0;-.9862,-3.3792,0;4.5358,.9354,0;

Duplicates CHEMBL111956_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t0.sdf

Formula	C₁₉H₂₇N₃O₄S
MW	393.5
InChIKey	YXVPQTLPRNPREV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.7651
PSA	95.26
MR	111.397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.02107
PM7_Total_Energy_ev	-4613.52683
PM7_Electronic_Energy_ev	-40459.10537
PM7_Dipole_Debye	5.52629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	370.75
PM7_COSMO_Volue_cubic_ang	467.42
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.9331973144468657
OPENEYE_Name	5-[(1~{S},2~{R})-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-ol
SMILES	c1cc(cc2c1oc(n2)O)S(=O)(=O)N3CCCC3CCN4CCC(CC4)C
Canonical_SMILES	C[C@@H]1CCN(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)/f/h23H
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)/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:54cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.9659,-1.7159,0;-3.4653,-2.5833,0;-.6216,-5.8925,0;-2.3566,-5.8905,0;-3.2948,-.9746,0;-.6204,-4.8873,0;-2.3554,-4.8853,0;-1.4897,-6.389,0;-2.4851,-2.3775,0;-2.6148,-7.7294,0;-1.4851,-2.3786,0;-1.4862,-3.3786,0;2.6938,-.3125,0;-1.4874,-4.3786,0;-2.3796,-1.3784,0;-.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;-4.3707,-2.0094,0;-4.2998,-1.3437,0;-3.3116,-3.0591,0;-3.9222,-2.7862,0;-.452,-6.3629,0;-.129,-5.8067,0;-2.849,-5.8036,0;-2.5272,-6.3605,0;-3.6992,-.6805,0;-3.0454,-.5413,0;-.1283,-4.9757,0;-.447,-4.4183,0;-2.5278,-4.416,0;-2.8478,-4.9726,0;-1.1691,-6.7727,0;-2.4337,-2.8748,0;-2.2318,-8.0509,0;-2.9977,-7.4079,0;-2.9362,-8.1124,0;-1.4845,-1.8786,0;-.9851,-2.3792,0;-1.9862,-3.3781,0;-.9862,-3.3792,0;4.5358,.9354,0;
Duplicates	CHEMBL111956_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111956_p0_t0.sdf