CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101322_p7 (1404)

Formula C₂₁H₂₆N₃O₄S

MW 416.51

InChIKey XKYLWRMBNQDHDM-AINUDIPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 3.8015

PSA 98.18

MR 116.106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.46287

PM7_Total_Energy_ev -4840.34667

PM7_Electronic_Energy_ev -40486.28853

PM7_Dipole_Debye 19.79465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.472

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 415.76

PM7_COSMO_Volue_cubic_ang 485.87

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 11.472

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -7.5595

PM7_Electronigativity_ev 7.5595

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 7.303008338658147

OPENEYE_Name ~{N}-[4-oxo-1'-[2-(2-pyridyl)ethyl]spiro[chromane-2,4'-piperidin-1-ium]-6-yl]methanesulfonamide

SMILES c1ccnc(c1)CC[NH+]2CCC3(CC(=O)c4cc(ccc4O3)NS(=O)(=O)C)CC2

Canonical_SMILES O=C1C[C@@]2(CC[N@H+](CC2)CCc2ccccn2)Oc2c1cc(cc2)NS(=O)(=O)C

InChI 1/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3/p+1/fC21H26N3O4S/h24H/q+1

InChI_3D 1S/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3/p+1

AuxInfo 1/1/N:19,1,2,5,3,4,20,14,15,7,21,16,17,6,13,11,9,8,12,10,18,22,24,23,25,26,27,28,29/E:(8,9)(12,13)(26,27)/F:m/E:m/CRV:29.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;s12;;;s14;s15;s13s14s15;;s11;s20;d7s11;s16s17s21;s9;d12;;;s10s18;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:;-.8675,.4975,0;9.3479,4.1902,0;8.3636,4.3667,0;.8675,.4975,0;9.0421,2.4853,0;-.8675,1.5027,0;8.0578,2.6619,0;9.6871,3.2495,0;7.7185,3.6026,0;.8675,1.5027,0;7.4127,1.8978,0;6.4284,2.0743,0;5.7499,3.9557,0;5.4442,2.2509,0;4.7657,4.1323,0;4.4599,2.4274,0;6.0892,3.015,0;12.0881,1.0591,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;4.1206,3.3681,0;11.4096,2.9405,0;7.752,.9571,0;12.6896,2.3391,0;10.8082,1.6606,0;6.7342,3.7791,0;11.7489,1.9998,0;0,-.5,0;-1.3001,.2469,0;9.6704,4.5723,0;8.194,4.8371,0;1.3001,.2469,0;9.2117,2.015,0;-1.3012,1.7514,0;6.427,1.5743,0;5.9358,1.9889,0;5.7514,4.4557,0;6.2426,4.0411,0;5.8764,1.9996,0;5.2718,1.7815,0;4.3334,4.3835,0;4.9381,4.6016,0;4.4584,1.9274,0;3.9672,2.342,0;11.6178,.8895,0;12.5585,1.2287,0;12.2577,.5888,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;11.7321,3.3226,0;3.8004,3.7521,0;

Duplicates CHEMBL101322_p7;CHEMBL1204312_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p7.sdf

Formula	C₂₁H₂₆N₃O₄S
MW	416.51
InChIKey	XKYLWRMBNQDHDM-AINUDIPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	3.8015
PSA	98.18
MR	116.106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.46287
PM7_Total_Energy_ev	-4840.34667
PM7_Electronic_Energy_ev	-40486.28853
PM7_Dipole_Debye	19.79465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.472
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	415.76
PM7_COSMO_Volue_cubic_ang	485.87
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	11.472
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-7.5595
PM7_Electronigativity_ev	7.5595
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	7.303008338658147
OPENEYE_Name	~{N}-[4-oxo-1'-[2-(2-pyridyl)ethyl]spiro[chromane-2,4'-piperidin-1-ium]-6-yl]methanesulfonamide
SMILES	c1ccnc(c1)CC[NH+]2CCC3(CC(=O)c4cc(ccc4O3)NS(=O)(=O)C)CC2
Canonical_SMILES	O=C1C[C@@]2(CC[N@H+](CC2)CCc2ccccn2)Oc2c1cc(cc2)NS(=O)(=O)C
InChI	1/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3/p+1/fC21H26N3O4S/h24H/q+1
InChI_3D	1S/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3/p+1
AuxInfo	1/1/N:19,1,2,5,3,4,20,14,15,7,21,16,17,6,13,11,9,8,12,10,18,22,24,23,25,26,27,28,29/E:(8,9)(12,13)(26,27)/F:m/E:m/CRV:29.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;s12;;;s14;s15;s13s14s15;;s11;s20;d7s11;s16s17s21;s9;d12;;;s10s18;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:;-.8675,.4975,0;9.3479,4.1902,0;8.3636,4.3667,0;.8675,.4975,0;9.0421,2.4853,0;-.8675,1.5027,0;8.0578,2.6619,0;9.6871,3.2495,0;7.7185,3.6026,0;.8675,1.5027,0;7.4127,1.8978,0;6.4284,2.0743,0;5.7499,3.9557,0;5.4442,2.2509,0;4.7657,4.1323,0;4.4599,2.4274,0;6.0892,3.015,0;12.0881,1.0591,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;4.1206,3.3681,0;11.4096,2.9405,0;7.752,.9571,0;12.6896,2.3391,0;10.8082,1.6606,0;6.7342,3.7791,0;11.7489,1.9998,0;0,-.5,0;-1.3001,.2469,0;9.6704,4.5723,0;8.194,4.8371,0;1.3001,.2469,0;9.2117,2.015,0;-1.3012,1.7514,0;6.427,1.5743,0;5.9358,1.9889,0;5.7514,4.4557,0;6.2426,4.0411,0;5.8764,1.9996,0;5.2718,1.7815,0;4.3334,4.3835,0;4.9381,4.6016,0;4.4584,1.9274,0;3.9672,2.342,0;11.6178,.8895,0;12.5585,1.2287,0;12.2577,.5888,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;11.7321,3.3226,0;3.8004,3.7521,0;
Duplicates	CHEMBL101322_p7;CHEMBL1204312_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p7.sdf