CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109897_p0_t0 (10674)

Formula C₄₂H₃₉N₃O₆S

MW 713.85

InChIKey GUYDMNDOMIQYML-XAOYVSJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 52

Number_Rings 8

Number_Bonds 98

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.6

logP 8.2858

PSA 162.65

MR 205.581

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.25075

PM7_Total_Energy_ev -8191.3074

PM7_Electronic_Energy_ev -86647.86048

PM7_Dipole_Debye 6.55089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 689.88

PM7_COSMO_Volue_cubic_ang 839.39

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 3.5529456461453135

OPENEYE_Name 3-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-1-[4-[2-[[(2~{S})-5-hydroxytetralin-2-yl]-propyl-amino]ethyl]phenyl]isothiourea

SMILES c1cc2c(c(c1)O)CCC(C2)N(CCc3ccc(cc3)NC(=Nc4ccc5c(c4)C(=O)OC56c7ccc(cc7Oc8c6ccc(c8)O)O)S)CCC

Canonical_SMILES CCCN([C@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)N/C(=N/c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)/S

InChI 1/C42H39N3O6S/c1-2-19-45(29-11-14-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-41(52)44-28-10-15-34-33(22-28)40(49)51-42(34)35-16-12-30(46)23-38(35)50-39-24-31(47)13-17-36(39)42/h3-10,12-13,15-17,22-24,29,46-48H,2,11,14,18-21H2,1H3,(H2,43,44,52)/f/h43,52H

InChI_3D 1S/C42H39N3O6S/c1-2-19-45(29-11-14-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-41(52)44-28-10-15-34-33(22-28)40(49)51-42(34)35-16-12-30(46)23-38(35)50-39-24-31(47)13-17-36(39)42/h3-10,12-13,15-17,22-24,29,46-48H,2,11,14,18-21H2,1H3,(H2,43,44,52)/t29-/m0/s1

AuxInfo 1/1/N:38,40,1,2,11,6,7,9,10,8,35,12,13,34,3,4,5,39,42,41,33,14,15,16,23,19,25,24,36,28,29,22,17,18,20,21,30,26,27,31,32,37,44,43,45,49,50,51,46,47,48,52/E:(6,7)(8,9)(12,13)(16,17)(23,24)(30,31)(35,36)(38,39)(46,47)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;d6;s7;s1;d4;d5;;;;s14;s3d17;s2;s4;s5;d19;s6d7;s8d14;s9d10;s15d20;s16d21;s12d15;s13d16;d11s22;s17;;s19;s22;s34;s33s35;s18s20s21;;s23;s38;s39;s40;s24w32;s25s32;s36s41s42;d31;s26s27;s31s37;s28;s29;s30;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s33;s33;s34;s34;s35;s35;s36;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;s49;s50;s51;s52;/rC:0,1.0057,0;.8679,1.5135,0;3.205,10.423,0;3.5145,10.65,0;1.8885,13.7087,0;1.1596,4.7742,0;2.4888,5.8893,0;2.8629,9.4833,0;.5135,5.5442,0;1.8427,6.6594,0;;4.3625,10.12,0;1.9234,14.7081,0;1.2353,10.0758,0;5.2805,11.5888,0;3.6544,14.6475,0;1.5774,11.0155,0;2.5622,11.1891,0;1.7358,1.0057,0;3.5495,11.6494,0;2.7365,13.1787,0;1.7371,0,0;2.144,4.9506,0;1.8781,9.3097,0;.8518,6.4907,0;4.4325,12.1188,0;3.6194,13.6481,0;5.2455,10.5894,0;2.8064,15.1775,0;.8679,-.4978,0;1.108,11.8985,0;.5512,8.1965,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.7015,12.1793,0;7.0266,3.173,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;1.536,8.3701,0;.2091,7.2568,0;4.0722,2.6523,0;.1178,12.0377,0;4.4675,13.1182,0;1.8027,12.6178,0;6.0935,10.0594,0;2.8414,16.1769,0;.8676,-1.4978,0;-.0916,8.9626,0;-.4337,1.2544,0;.8679,2.0135,0;3.6974,10.5098,0;3.073,10.4153,0;1.447,13.474,0;.9893,4.3041,0;2.9813,5.9754,0;3.1843,9.1003,0;.0214,5.456,0;2.0151,7.1287,0;-.4327,-.2506,0;4.3451,9.6203,0;1.4994,14.9731,0;.7429,9.989,0;5.722,11.8235,0;4.0959,14.8822,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;-.2833,7.17,0;6.535,10.2941,0;3.2829,16.4116,0;1.3005,-1.7479,0;-.584,8.8758,0;

Duplicates CHEMBL109897_p0_t0;CHEMBL320526_s0_p0_t0;CHEMBL320779_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109897_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109897_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109897_p0_t0.sdf

Formula	C₄₂H₃₉N₃O₆S
MW	713.85
InChIKey	GUYDMNDOMIQYML-XAOYVSJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	52
Number_Rings	8
Number_Bonds	98
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.6
logP	8.2858
PSA	162.65
MR	205.581
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.25075
PM7_Total_Energy_ev	-8191.3074
PM7_Electronic_Energy_ev	-86647.86048
PM7_Dipole_Debye	6.55089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	689.88
PM7_COSMO_Volue_cubic_ang	839.39
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	3.5529456461453135
OPENEYE_Name	3-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-1-[4-[2-[[(2~{S})-5-hydroxytetralin-2-yl]-propyl-amino]ethyl]phenyl]isothiourea
SMILES	c1cc2c(c(c1)O)CCC(C2)N(CCc3ccc(cc3)NC(=Nc4ccc5c(c4)C(=O)OC56c7ccc(cc7Oc8c6ccc(c8)O)O)S)CCC
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)N/C(=N/c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)/S
InChI	1/C42H39N3O6S/c1-2-19-45(29-11-14-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-41(52)44-28-10-15-34-33(22-28)40(49)51-42(34)35-16-12-30(46)23-38(35)50-39-24-31(47)13-17-36(39)42/h3-10,12-13,15-17,22-24,29,46-48H,2,11,14,18-21H2,1H3,(H2,43,44,52)/f/h43,52H
InChI_3D	1S/C42H39N3O6S/c1-2-19-45(29-11-14-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-41(52)44-28-10-15-34-33(22-28)40(49)51-42(34)35-16-12-30(46)23-38(35)50-39-24-31(47)13-17-36(39)42/h3-10,12-13,15-17,22-24,29,46-48H,2,11,14,18-21H2,1H3,(H2,43,44,52)/t29-/m0/s1
AuxInfo	1/1/N:38,40,1,2,11,6,7,9,10,8,35,12,13,34,3,4,5,39,42,41,33,14,15,16,23,19,25,24,36,28,29,22,17,18,20,21,30,26,27,31,32,37,44,43,45,49,50,51,46,47,48,52/E:(6,7)(8,9)(12,13)(16,17)(23,24)(30,31)(35,36)(38,39)(46,47)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;d6;s7;s1;d4;d5;;;;s14;s3d17;s2;s4;s5;d19;s6d7;s8d14;s9d10;s15d20;s16d21;s12d15;s13d16;d11s22;s17;;s19;s22;s34;s33s35;s18s20s21;;s23;s38;s39;s40;s24w32;s25s32;s36s41s42;d31;s26s27;s31s37;s28;s29;s30;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s33;s33;s34;s34;s35;s35;s36;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;s49;s50;s51;s52;/rC:0,1.0057,0;.8679,1.5135,0;3.205,10.423,0;3.5145,10.65,0;1.8885,13.7087,0;1.1596,4.7742,0;2.4888,5.8893,0;2.8629,9.4833,0;.5135,5.5442,0;1.8427,6.6594,0;;4.3625,10.12,0;1.9234,14.7081,0;1.2353,10.0758,0;5.2805,11.5888,0;3.6544,14.6475,0;1.5774,11.0155,0;2.5622,11.1891,0;1.7358,1.0057,0;3.5495,11.6494,0;2.7365,13.1787,0;1.7371,0,0;2.144,4.9506,0;1.8781,9.3097,0;.8518,6.4907,0;4.4325,12.1188,0;3.6194,13.6481,0;5.2455,10.5894,0;2.8064,15.1775,0;.8679,-.4978,0;1.108,11.8985,0;.5512,8.1965,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.7015,12.1793,0;7.0266,3.173,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;1.536,8.3701,0;.2091,7.2568,0;4.0722,2.6523,0;.1178,12.0377,0;4.4675,13.1182,0;1.8027,12.6178,0;6.0935,10.0594,0;2.8414,16.1769,0;.8676,-1.4978,0;-.0916,8.9626,0;-.4337,1.2544,0;.8679,2.0135,0;3.6974,10.5098,0;3.073,10.4153,0;1.447,13.474,0;.9893,4.3041,0;2.9813,5.9754,0;3.1843,9.1003,0;.0214,5.456,0;2.0151,7.1287,0;-.4327,-.2506,0;4.3451,9.6203,0;1.4994,14.9731,0;.7429,9.989,0;5.722,11.8235,0;4.0959,14.8822,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;-.2833,7.17,0;6.535,10.2941,0;3.2829,16.4116,0;1.3005,-1.7479,0;-.584,8.8758,0;
Duplicates	CHEMBL109897_p0_t0;CHEMBL320526_s0_p0_t0;CHEMBL320779_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109897_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109897_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109897_p0_t0.sdf