CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112299_p7 (13471)

Formula C₂₈H₄₀N₃O₄S

MW 514.7

InChIKey DCQTZTFWQIEXHS-WVIIYWRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

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 1

XLogP3 0

XLogP 3.45

logP 4.9748

PSA 90.74

MR 156.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.46976

PM7_Total_Energy_ev -5889.57148

PM7_Electronic_Energy_ev -59002.05274

PM7_Dipole_Debye 9.18824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 508.57

PM7_COSMO_Volue_cubic_ang 643.52

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 6.991

PM7_Global_Hardness_ev 3.4955

PM7_Global_Softness_ev 0.286082105564297

PM7_Chemical_Potential_ev -7.4905

PM7_Electronigativity_ev 7.4905

PM7_Back_Donation_Energy_ev -0.873875

PM7_Electrophilicity_ev 8.025688778429409

OPENEYE_Name (2-hydroxy-6-methyl-phenyl)-[4-methyl-4-[(1~{R},3~{S},4~{S})-3-methyl-4-[(1~{S})-1-(4-methylsulfonylphenyl)ethyl]piperazin-4-ium-1-yl]-1-piperidyl]methanone

SMILES c1cc(c(c(c1)O)C(=O)N2CCC(CC2)(C)N3CC[NH+](C(C3)C)C(c4ccc(cc4)S(=O)(=O)C)C)C

Canonical_SMILES C[C@H]1CN(CC[N@H+]1[C@H](c1ccc(cc1)S(=O)(=O)C)C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O

InChI 1/C28H39N3O4S/c1-20-7-6-8-25(32)26(20)27(33)29-15-13-28(4,14-16-29)30-17-18-31(21(2)19-30)22(3)23-9-11-24(12-10-23)36(5,34)35/h6-12,21-22,32H,13-19H2,1-5H3/p+1/fC28H40N3O4S/h31H/q+1

InChI_3D 1S/C28H39N3O4S/c1-20-7-6-8-25(32)26(20)27(33)29-15-13-28(4,14-16-29)30-17-18-31(21(2)19-30)22(3)23-9-11-24(12-10-23)36(5,34)35/h6-12,21-22,32H,13-19H2,1-5H3/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:23,24,26,25,27,1,2,5,3,4,6,7,14,15,16,17,18,19,20,10,21,28,9,12,11,8,13,22,29,30,31,35,32,33,34,36/E:(9,10)(11,12)(13,14)(15,16)(34,35)/F:m/E:m/CRV:36.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s8;;;s14;s15;;s18;;s20;s14s15;s10;s21;s22;;;s9s26;s13s16s17;s18s20s22;s19s21s28;d13;;;s11;s12s27d33d34;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s35;s31;/rC:3.2476,4.8957,0;2.3786,5.3907,0;-4.6592,-3.7718,0;-4.6541,-5.5068,0;3.2505,3.8905,0;-5.6644,-3.7747,0;-5.6593,-5.5097,0;1.5155,3.8854,0;-4.1592,-4.6379,0;1.5126,4.8906,0;2.3845,3.3803,0;-6.1695,-4.6437,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7781,-2.2801,0;-1.4234,-3.0506,0;-2.1081,-1.1662,0;-2.7534,-1.9368,0;;.6458,5.3893,0;-3.877,-.5952,0;1.1236,-1.3417,0;-2.4063,-5.6328,0;-8.1695,-4.6495,0;-2.4092,-4.6328,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4142,-2.8828,0;-.866,3.5104,0;-7.1724,-3.6466,0;-7.1666,-5.6466,0;2.3875,2.3803,0;-7.1695,-4.6466,0;3.6795,5.1476,0;2.3771,5.8907,0;-4.4098,-3.3384,0;-4.4023,-5.9387,0;3.685,3.6431,0;-5.9143,-3.3417,0;-5.9068,-5.9442,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3457,-2.0289,0;-.4559,-2.6625,0;-.9896,-3.2994,0;-1.5921,-3.5213,0;-2.5411,-.9163,0;-1.9366,-.6966,0;-3.1871,-2.1856,0;.3965,4.9559,0;.8952,5.8227,0;.2124,5.6386,0;-4.2603,-.9162,0;-3.4937,-.2741,0;-4.198,-.2118,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.9063,-5.6343,0;-1.9063,-5.6314,0;-2.4048,-6.1328,0;-8.171,-4.1495,0;-8.1681,-5.1495,0;-8.6695,-4.6509,0;-1.9092,-4.6314,0;2.8212,2.1315,0;-2.9067,-2.9692,0;

Duplicates CHEMBL112299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112299_p7.sdf

Formula	C₂₈H₄₀N₃O₄S
MW	514.7
InChIKey	DCQTZTFWQIEXHS-WVIIYWRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
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	1
XLogP3	0
XLogP	3.45
logP	4.9748
PSA	90.74
MR	156.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.46976
PM7_Total_Energy_ev	-5889.57148
PM7_Electronic_Energy_ev	-59002.05274
PM7_Dipole_Debye	9.18824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	508.57
PM7_COSMO_Volue_cubic_ang	643.52
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	6.991
PM7_Global_Hardness_ev	3.4955
PM7_Global_Softness_ev	0.286082105564297
PM7_Chemical_Potential_ev	-7.4905
PM7_Electronigativity_ev	7.4905
PM7_Back_Donation_Energy_ev	-0.873875
PM7_Electrophilicity_ev	8.025688778429409
OPENEYE_Name	(2-hydroxy-6-methyl-phenyl)-[4-methyl-4-[(1~{R},3~{S},4~{S})-3-methyl-4-[(1~{S})-1-(4-methylsulfonylphenyl)ethyl]piperazin-4-ium-1-yl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)O)C(=O)N2CCC(CC2)(C)N3CC[NH+](C(C3)C)C(c4ccc(cc4)S(=O)(=O)C)C)C
Canonical_SMILES	C[C@H]1CN(CC[N@H+]1[C@H](c1ccc(cc1)S(=O)(=O)C)C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O
InChI	1/C28H39N3O4S/c1-20-7-6-8-25(32)26(20)27(33)29-15-13-28(4,14-16-29)30-17-18-31(21(2)19-30)22(3)23-9-11-24(12-10-23)36(5,34)35/h6-12,21-22,32H,13-19H2,1-5H3/p+1/fC28H40N3O4S/h31H/q+1
InChI_3D	1S/C28H39N3O4S/c1-20-7-6-8-25(32)26(20)27(33)29-15-13-28(4,14-16-29)30-17-18-31(21(2)19-30)22(3)23-9-11-24(12-10-23)36(5,34)35/h6-12,21-22,32H,13-19H2,1-5H3/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:23,24,26,25,27,1,2,5,3,4,6,7,14,15,16,17,18,19,20,10,21,28,9,12,11,8,13,22,29,30,31,35,32,33,34,36/E:(9,10)(11,12)(13,14)(15,16)(34,35)/F:m/E:m/CRV:36.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s8;;;s14;s15;;s18;;s20;s14s15;s10;s21;s22;;;s9s26;s13s16s17;s18s20s22;s19s21s28;d13;;;s11;s12s27d33d34;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s35;s31;/rC:3.2476,4.8957,0;2.3786,5.3907,0;-4.6592,-3.7718,0;-4.6541,-5.5068,0;3.2505,3.8905,0;-5.6644,-3.7747,0;-5.6593,-5.5097,0;1.5155,3.8854,0;-4.1592,-4.6379,0;1.5126,4.8906,0;2.3845,3.3803,0;-6.1695,-4.6437,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7781,-2.2801,0;-1.4234,-3.0506,0;-2.1081,-1.1662,0;-2.7534,-1.9368,0;;.6458,5.3893,0;-3.877,-.5952,0;1.1236,-1.3417,0;-2.4063,-5.6328,0;-8.1695,-4.6495,0;-2.4092,-4.6328,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4142,-2.8828,0;-.866,3.5104,0;-7.1724,-3.6466,0;-7.1666,-5.6466,0;2.3875,2.3803,0;-7.1695,-4.6466,0;3.6795,5.1476,0;2.3771,5.8907,0;-4.4098,-3.3384,0;-4.4023,-5.9387,0;3.685,3.6431,0;-5.9143,-3.3417,0;-5.9068,-5.9442,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3457,-2.0289,0;-.4559,-2.6625,0;-.9896,-3.2994,0;-1.5921,-3.5213,0;-2.5411,-.9163,0;-1.9366,-.6966,0;-3.1871,-2.1856,0;.3965,4.9559,0;.8952,5.8227,0;.2124,5.6386,0;-4.2603,-.9162,0;-3.4937,-.2741,0;-4.198,-.2118,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.9063,-5.6343,0;-1.9063,-5.6314,0;-2.4048,-6.1328,0;-8.171,-4.1495,0;-8.1681,-5.1495,0;-8.6695,-4.6509,0;-1.9092,-4.6314,0;2.8212,2.1315,0;-2.9067,-2.9692,0;
Duplicates	CHEMBL112299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112299_p7.sdf