CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105638_p7 (5846)

Formula C₂₈H₃₅N₄O₆S

MW 555.67

InChIKey SEIUANXXMNNNHA-UJEQRWGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.47

logP 2.7075

PSA 152.24

MR 151.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.62799

PM7_Total_Energy_ev -6598.24703

PM7_Electronic_Energy_ev -66273.24462

PM7_Dipole_Debye 10.69835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.004

PM7_LUMO_Energy_ev -3.894

PM7_COSMO_Area_square_ang 528.89

PM7_COSMO_Volue_cubic_ang 672.4

PM7_Electron_Affinity_ev 3.894

PM7_Ionization_Energy_ev 11.004

PM7_Energy_Gap_ev 7.11

PM7_Global_Hardness_ev 3.555

PM7_Global_Softness_ev 0.2812939521800281

PM7_Chemical_Potential_ev -7.449

PM7_Electronigativity_ev 7.449

PM7_Back_Donation_Energy_ev -0.88875

PM7_Electrophilicity_ev 7.804163291139241

OPENEYE_Name bis[4-(dimethylcarbamoyl)phenyl]methyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(ccc1C(=O)N(C)C)C(c2ccc(cc2)C(=O)N(C)C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES CN(C(=O)c1ccc(cc1)C(c1ccc(cc1)C(=O)N(C)C)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C

InChI 1/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3/p+1/fC28H35N4O6S/h29H/q+1

InChI_3D 1S/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,5,6,7,8,1,2,3,4,9,10,11,26,14,15,12,13,16,17,18,28,27,19,20,30,29,31,32,37,38,33,34,35,36,39/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(27,28)(31,32)(35,36)(37,38)/F:m/E:m/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s11;s10d17;s12;s13;;;;;;;s14s15;s16s26;s17;s26s27;s19s21s22;s20s23s24;d19;d20;;;s18;s28;s25s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s37;s38;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;4.4975,2.1429,0;5.5027,2.1429,0;4.4975,3.8779,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;4,3.0104,0;5.5027,3.8779,0;6.0104,3.0104,0;0,-1,0;0,7.0208,0;-.866,-2.5,0;-1.7321,-1,0;1.732,7.0208,0;.866,8.5208,0;5.3681,7.1251,0;2,3.0104,0;0,3.0104,0;3,3.0104,0;6.3732,5.396,0;1,3.0104,0;-.866,-1.5,0;.866,7.5208,0;.866,-1.5,0;-.866,7.5208,0;6.7352,6.7631,0;5.0061,5.758,0;7.0104,3.0104,0;3,4.0104,0;5.8707,6.2606,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;4.2469,1.7103,0;5.7514,1.7092,0;4.2469,4.3105,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;1.482,6.5878,0;1.982,7.4538,0;2.1651,6.7708,0;1.366,8.5208,0;.366,8.5208,0;.866,9.0208,0;4.9358,6.8738,0;5.8004,7.3764,0;5.1168,7.5574,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;3,2.5104,0;6.8732,5.3975,0;1,3.5104,0;7.2604,2.5774,0;2.567,4.2604,0;1,2.5104,0;

Duplicates CHEMBL105638_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p7.sdf

Formula	C₂₈H₃₅N₄O₆S
MW	555.67
InChIKey	SEIUANXXMNNNHA-UJEQRWGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.47
logP	2.7075
PSA	152.24
MR	151.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.62799
PM7_Total_Energy_ev	-6598.24703
PM7_Electronic_Energy_ev	-66273.24462
PM7_Dipole_Debye	10.69835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.004
PM7_LUMO_Energy_ev	-3.894
PM7_COSMO_Area_square_ang	528.89
PM7_COSMO_Volue_cubic_ang	672.4
PM7_Electron_Affinity_ev	3.894
PM7_Ionization_Energy_ev	11.004
PM7_Energy_Gap_ev	7.11
PM7_Global_Hardness_ev	3.555
PM7_Global_Softness_ev	0.2812939521800281
PM7_Chemical_Potential_ev	-7.449
PM7_Electronigativity_ev	7.449
PM7_Back_Donation_Energy_ev	-0.88875
PM7_Electrophilicity_ev	7.804163291139241
OPENEYE_Name	bis[4-(dimethylcarbamoyl)phenyl]methyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1C(=O)N(C)C)C(c2ccc(cc2)C(=O)N(C)C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	CN(C(=O)c1ccc(cc1)C(c1ccc(cc1)C(=O)N(C)C)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
InChI	1/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3/p+1/fC28H35N4O6S/h29H/q+1
InChI_3D	1S/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,5,6,7,8,1,2,3,4,9,10,11,26,14,15,12,13,16,17,18,28,27,19,20,30,29,31,32,37,38,33,34,35,36,39/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(27,28)(31,32)(35,36)(37,38)/F:m/E:m/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s11;s10d17;s12;s13;;;;;;;s14s15;s16s26;s17;s26s27;s19s21s22;s20s23s24;d19;d20;;;s18;s28;s25s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s37;s38;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;4.4975,2.1429,0;5.5027,2.1429,0;4.4975,3.8779,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;4,3.0104,0;5.5027,3.8779,0;6.0104,3.0104,0;0,-1,0;0,7.0208,0;-.866,-2.5,0;-1.7321,-1,0;1.732,7.0208,0;.866,8.5208,0;5.3681,7.1251,0;2,3.0104,0;0,3.0104,0;3,3.0104,0;6.3732,5.396,0;1,3.0104,0;-.866,-1.5,0;.866,7.5208,0;.866,-1.5,0;-.866,7.5208,0;6.7352,6.7631,0;5.0061,5.758,0;7.0104,3.0104,0;3,4.0104,0;5.8707,6.2606,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;4.2469,1.7103,0;5.7514,1.7092,0;4.2469,4.3105,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;1.482,6.5878,0;1.982,7.4538,0;2.1651,6.7708,0;1.366,8.5208,0;.366,8.5208,0;.866,9.0208,0;4.9358,6.8738,0;5.8004,7.3764,0;5.1168,7.5574,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;3,2.5104,0;6.8732,5.3975,0;1,3.5104,0;7.2604,2.5774,0;2.567,4.2604,0;1,2.5104,0;
Duplicates	CHEMBL105638_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p7.sdf