CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194779_s0_p7 (2537416)

Formula C₃₀H₃₅N₄O₁₀S

MW 643.69

InChIKey SQPUIGORAOMTLG-TVUVXUBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.48

logP 0.8422

PSA 223.82

MR 169.209

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.69787

PM7_Total_Energy_ev -8023.3619

PM7_Electronic_Energy_ev -80980.67977

PM7_Dipole_Debye 9.46115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.935

PM7_LUMO_Energy_ev -3.695

PM7_COSMO_Area_square_ang 583.95

PM7_COSMO_Volue_cubic_ang 710.66

PM7_Electron_Affinity_ev 3.695

PM7_Ionization_Energy_ev 10.935

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -7.315

PM7_Electronigativity_ev 7.315

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 7.390776933701657

OPENEYE_Name 2-[4-[[(2~{R},3~{S},4~{S},4~{a}~{R},10~{b}~{R})-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-7-yl]methyl]piperazin-1-ium-1-yl]-~{N}-(4-phenylthiazol-2-yl)acetamide

SMILES c1ccc(cc1)c2csc(n2)NC(=O)C[NH+]3CCN(CC3)Cc4c5c(c(c(c4O)OC)O)C6C(C(C(C(O6)CO)O)O)OC5=O

Canonical_SMILES OC[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CC[N@H+](CC1)CC(=O)Nc1scc(n1)c1ccccc1)O)OC

InChI 1/C30H34N4O10S/c1-42-27-22(37)16(20-21(24(27)39)26-28(44-29(20)41)25(40)23(38)18(13-35)43-26)11-33-7-9-34(10-8-33)12-19(36)32-30-31-17(14-45-30)15-5-3-2-4-6-15/h2-6,14,18,23,25-26,28,35,37-40H,7-13H2,1H3,(H,31,32,36)/p+1/fC30H35N4O10S/h32,34H/q+1

InChI_3D 1S/C30H34N4O10S/c1-42-27-22(37)16(20-21(24(27)39)26-28(44-29(20)41)25(40)23(38)18(13-35)43-26)11-33-7-9-34(10-8-33)12-19(36)32-30-31-17(14-45-30)15-5-3-2-4-6-15/h2-6,14,18,23,25-26,28,35,37-40H,7-13H2,1H3,(H,31,32,36)/p+1/t18-,23-,25+,26-,28-/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,5,18,19,20,21,28,29,30,6,7,10,14,26,17,8,9,12,25,11,24,22,13,23,16,15,31,34,32,33,43,36,40,42,39,41,35,44,38,37,45/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;s9;d10;d11s12;d6s7;;s8;;;;s18;s19;s9;s22;s23;s24;s25;;s10;s17;s26;s14d15;s18s19s28;s20s21s29;s15s17;d16;d17;s16s23;s22s26;s11;s12;s24;s25;s30;s13s27;s6s15;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s39;s40;s41;s42;s43;s33;/rC:-6.8327,5.7841,0;-6.1415,6.5069,0;-6.558,4.8226,0;-5.1657,6.2656,0;-5.5822,4.5813,0;-3.1446,5.7048,0;-4.8811,5.3015,0;1.7342,-2.9963,0;1.7356,-4.0021,0;.8674,-2.4976,0;.8703,-4.5089,0;-.0036,-2.9988,0;-.0021,-4.0045,0;-3.9103,5.0615,0;-2.5331,4.2051,0;2.6093,-2.4894,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6106,-4.5114,0;3.4851,-4.0016,0;4.3639,-4.4984,0;4.3663,-5.5128,0;3.4916,-6.0228,0;-.8675,-5.5049,0;.8674,-1.4976,0;-.2601,2.851,0;2.3699,-7.366,0;-3.5322,4.1342,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;2.6055,-1.4894,0;-.5641,4.5562,0;3.4857,-2.9883,0;2.6148,-5.5182,0;.8731,-5.5089,0;-.8697,-2.4988,0;4.6995,-3.5564,0;6.0888,-5.2039,0;1.729,-8.1336,0;-.8679,-4.5049,0;-2.2929,5.1804,0;-7.3181,5.9042,0;-6.2809,6.987,0;-6.9052,4.4628,0;-4.8201,6.6269,0;-5.4449,4.1005,0;-3.1813,6.2034,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.1776,-4.7616,0;3.0517,-3.7524,0;4.8567,-4.583,0;4.539,-5.9821,0;3.8143,-6.4047,0;-1.3675,-5.5051,0;-.8672,-6.0049,0;-.3675,-5.5046,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;2.7537,-7.6865,0;1.9862,-7.0456,0;-2.0589,2.9701,0;1.3068,-5.7577,0;-1.3027,-2.7488,0;5.1914,-3.4662,0;6.4113,-5.586,0;1.9011,-8.603,0;1.1895,1.895,0;

Duplicates CHEMBL5194779_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194779_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194779_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194779_s0_p7.sdf

Formula	C₃₀H₃₅N₄O₁₀S
MW	643.69
InChIKey	SQPUIGORAOMTLG-TVUVXUBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.48
logP	0.8422
PSA	223.82
MR	169.209
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.69787
PM7_Total_Energy_ev	-8023.3619
PM7_Electronic_Energy_ev	-80980.67977
PM7_Dipole_Debye	9.46115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.935
PM7_LUMO_Energy_ev	-3.695
PM7_COSMO_Area_square_ang	583.95
PM7_COSMO_Volue_cubic_ang	710.66
PM7_Electron_Affinity_ev	3.695
PM7_Ionization_Energy_ev	10.935
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-7.315
PM7_Electronigativity_ev	7.315
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	7.390776933701657
OPENEYE_Name	2-[4-[[(2~{R},3~{S},4~{S},4~{a}~{R},10~{b}~{R})-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-7-yl]methyl]piperazin-1-ium-1-yl]-~{N}-(4-phenylthiazol-2-yl)acetamide
SMILES	c1ccc(cc1)c2csc(n2)NC(=O)C[NH+]3CCN(CC3)Cc4c5c(c(c(c4O)OC)O)C6C(C(C(C(O6)CO)O)O)OC5=O
Canonical_SMILES	OC[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CC[N@H+](CC1)CC(=O)Nc1scc(n1)c1ccccc1)O)OC
InChI	1/C30H34N4O10S/c1-42-27-22(37)16(20-21(24(27)39)26-28(44-29(20)41)25(40)23(38)18(13-35)43-26)11-33-7-9-34(10-8-33)12-19(36)32-30-31-17(14-45-30)15-5-3-2-4-6-15/h2-6,14,18,23,25-26,28,35,37-40H,7-13H2,1H3,(H,31,32,36)/p+1/fC30H35N4O10S/h32,34H/q+1
InChI_3D	1S/C30H34N4O10S/c1-42-27-22(37)16(20-21(24(27)39)26-28(44-29(20)41)25(40)23(38)18(13-35)43-26)11-33-7-9-34(10-8-33)12-19(36)32-30-31-17(14-45-30)15-5-3-2-4-6-15/h2-6,14,18,23,25-26,28,35,37-40H,7-13H2,1H3,(H,31,32,36)/p+1/t18-,23-,25+,26-,28-/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,5,18,19,20,21,28,29,30,6,7,10,14,26,17,8,9,12,25,11,24,22,13,23,16,15,31,34,32,33,43,36,40,42,39,41,35,44,38,37,45/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;s9;d10;d11s12;d6s7;;s8;;;;s18;s19;s9;s22;s23;s24;s25;;s10;s17;s26;s14d15;s18s19s28;s20s21s29;s15s17;d16;d17;s16s23;s22s26;s11;s12;s24;s25;s30;s13s27;s6s15;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s39;s40;s41;s42;s43;s33;/rC:-6.8327,5.7841,0;-6.1415,6.5069,0;-6.558,4.8226,0;-5.1657,6.2656,0;-5.5822,4.5813,0;-3.1446,5.7048,0;-4.8811,5.3015,0;1.7342,-2.9963,0;1.7356,-4.0021,0;.8674,-2.4976,0;.8703,-4.5089,0;-.0036,-2.9988,0;-.0021,-4.0045,0;-3.9103,5.0615,0;-2.5331,4.2051,0;2.6093,-2.4894,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6106,-4.5114,0;3.4851,-4.0016,0;4.3639,-4.4984,0;4.3663,-5.5128,0;3.4916,-6.0228,0;-.8675,-5.5049,0;.8674,-1.4976,0;-.2601,2.851,0;2.3699,-7.366,0;-3.5322,4.1342,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;2.6055,-1.4894,0;-.5641,4.5562,0;3.4857,-2.9883,0;2.6148,-5.5182,0;.8731,-5.5089,0;-.8697,-2.4988,0;4.6995,-3.5564,0;6.0888,-5.2039,0;1.729,-8.1336,0;-.8679,-4.5049,0;-2.2929,5.1804,0;-7.3181,5.9042,0;-6.2809,6.987,0;-6.9052,4.4628,0;-4.8201,6.6269,0;-5.4449,4.1005,0;-3.1813,6.2034,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.1776,-4.7616,0;3.0517,-3.7524,0;4.8567,-4.583,0;4.539,-5.9821,0;3.8143,-6.4047,0;-1.3675,-5.5051,0;-.8672,-6.0049,0;-.3675,-5.5046,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;2.7537,-7.6865,0;1.9862,-7.0456,0;-2.0589,2.9701,0;1.3068,-5.7577,0;-1.3027,-2.7488,0;5.1914,-3.4662,0;6.4113,-5.586,0;1.9011,-8.603,0;1.1895,1.895,0;
Duplicates	CHEMBL5194779_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194779_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194779_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194779_s0_p7.sdf