CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109094_p0_t1 (9745)

Formula C₃₂H₃₅N₇O₂S

MW 581.73

InChIKey DVLKQKSVJCIPSA-RGWRUARKNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.11

logP 5.2797

PSA 130.31

MR 170.744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.17105

PM7_Total_Energy_ev -6469.3614

PM7_Electronic_Energy_ev -73960.46941

PM7_Dipole_Debye 11.03786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 495.58

PM7_COSMO_Volue_cubic_ang 721.15

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 2.7083094024849923

OPENEYE_Name 5-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-4-(2-phenylethyl)-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazole-2-thione

SMILES c1ccc(cc1)CCc2c(n(c(=S)n2Cc3ccc(cc3)c4ccccc4c5n[n-]nn5)CCC[NH+]6CCOCC6)O

Canonical_SMILES Oc1c(CCc2ccccc2)n(c(=S)n1CCC[NH+]1CCOCC1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1

InChI 1/C32H34N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15H,6,13,16-23H2,(H-,33,34,35,36,40)/q-1/p+1/fC32H35N7O2S/h37,40H/q

InChI_3D 1S/C32H35N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15,40H,6,13,16-23H2,(H,33,34,35,36)/p+1

AuxInfo 1/2/N:1,4,5,2,3,30,10,11,6,7,12,13,27,8,9,29,32,31,23,24,25,26,28,17,18,14,15,16,20,19,21,22,34,35,33,36,39,38,37,41,40,42/E:(2,3)(7,8)(11,12)(14,15)(19,20)(21,22)(33,34)(35,36)/F:m/E:m/CRV:35-1/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;d20;;;;s23;s24;s17;s18;s20s27;;s30;s30;;d19s33;s19;s33d35;s20s22s28;s21s22s31;s23s24s32;s25s26;s21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s39;s41;/rC:4.8519,-10.6437,0;12.5426,-5.9392,0;12.8204,-6.8998,0;3.9535,-10.2045,0;5.6847,-10.0901,0;11.5731,-5.6937,0;12.1216,-7.6224,0;8.4827,-6.7057,0;8.9086,-5.0237,0;3.8872,-9.2015,0;5.6184,-9.0871,0;7.5083,-6.4589,0;7.9341,-4.777,0;9.1779,-5.9868,0;10.8744,-6.4163,0;11.1451,-7.3844,0;4.7193,-8.6377,0;7.229,-5.4934,0;10.4499,-8.1032,0;4.5215,-5.6442,0;3.6761,-5.1099,0;4.9194,-4.072,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.6534,-7.6399,0;6.2596,-5.2479,0;4.5874,-6.642,0;2.6331,-2.6058,0;3.2752,-3.3725,0;1.9911,-1.8392,0;9.0201,-8.86,0;9.4601,-7.9603,0;10.626,-9.088,0;9.7382,-9.5583,0;5.2902,-5.0024,0;3.9172,-4.1392,0;.8675,-.4975,0;.8675,1.5129,0;2.7482,-5.4826,0;5.4526,-3.2259,0;4.8848,-11.1426,0;12.8902,-5.5797,0;13.3056,-7.0204,0;3.5383,-10.4831,0;6.1329,-10.3116,0;11.4364,-5.2128,0;12.2605,-8.1028,0;8.6195,-7.1866,0;9.2577,-4.6658,0;3.438,-8.9819,0;6.0348,-8.8103,0;7.1607,-6.8184,0;7.7995,-4.2955,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.1544,-7.6728,0;5.1523,-7.6069,0;6.1369,-5.7326,0;6.3823,-4.7632,0;5.0863,-6.6091,0;4.0885,-6.675,0;2.2498,-2.9269,0;3.0165,-2.2848,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;2.6775,-5.9776,0;

Duplicates CHEMBL109094_p0_t1;CHEMBL109094_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p0_t1.sdf

Formula	C₃₂H₃₅N₇O₂S
MW	581.73
InChIKey	DVLKQKSVJCIPSA-RGWRUARKNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.11
logP	5.2797
PSA	130.31
MR	170.744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.17105
PM7_Total_Energy_ev	-6469.3614
PM7_Electronic_Energy_ev	-73960.46941
PM7_Dipole_Debye	11.03786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	495.58
PM7_COSMO_Volue_cubic_ang	721.15
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	2.7083094024849923
OPENEYE_Name	5-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-4-(2-phenylethyl)-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazole-2-thione
SMILES	c1ccc(cc1)CCc2c(n(c(=S)n2Cc3ccc(cc3)c4ccccc4c5n[n-]nn5)CCC[NH+]6CCOCC6)O
Canonical_SMILES	Oc1c(CCc2ccccc2)n(c(=S)n1CCC[NH+]1CCOCC1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
InChI	1/C32H34N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15H,6,13,16-23H2,(H-,33,34,35,36,40)/q-1/p+1/fC32H35N7O2S/h37,40H/q
InChI_3D	1S/C32H35N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15,40H,6,13,16-23H2,(H,33,34,35,36)/p+1
AuxInfo	1/2/N:1,4,5,2,3,30,10,11,6,7,12,13,27,8,9,29,32,31,23,24,25,26,28,17,18,14,15,16,20,19,21,22,34,35,33,36,39,38,37,41,40,42/E:(2,3)(7,8)(11,12)(14,15)(19,20)(21,22)(33,34)(35,36)/F:m/E:m/CRV:35-1/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;d20;;;;s23;s24;s17;s18;s20s27;;s30;s30;;d19s33;s19;s33d35;s20s22s28;s21s22s31;s23s24s32;s25s26;s21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s39;s41;/rC:4.8519,-10.6437,0;12.5426,-5.9392,0;12.8204,-6.8998,0;3.9535,-10.2045,0;5.6847,-10.0901,0;11.5731,-5.6937,0;12.1216,-7.6224,0;8.4827,-6.7057,0;8.9086,-5.0237,0;3.8872,-9.2015,0;5.6184,-9.0871,0;7.5083,-6.4589,0;7.9341,-4.777,0;9.1779,-5.9868,0;10.8744,-6.4163,0;11.1451,-7.3844,0;4.7193,-8.6377,0;7.229,-5.4934,0;10.4499,-8.1032,0;4.5215,-5.6442,0;3.6761,-5.1099,0;4.9194,-4.072,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.6534,-7.6399,0;6.2596,-5.2479,0;4.5874,-6.642,0;2.6331,-2.6058,0;3.2752,-3.3725,0;1.9911,-1.8392,0;9.0201,-8.86,0;9.4601,-7.9603,0;10.626,-9.088,0;9.7382,-9.5583,0;5.2902,-5.0024,0;3.9172,-4.1392,0;.8675,-.4975,0;.8675,1.5129,0;2.7482,-5.4826,0;5.4526,-3.2259,0;4.8848,-11.1426,0;12.8902,-5.5797,0;13.3056,-7.0204,0;3.5383,-10.4831,0;6.1329,-10.3116,0;11.4364,-5.2128,0;12.2605,-8.1028,0;8.6195,-7.1866,0;9.2577,-4.6658,0;3.438,-8.9819,0;6.0348,-8.8103,0;7.1607,-6.8184,0;7.7995,-4.2955,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.1544,-7.6728,0;5.1523,-7.6069,0;6.1369,-5.7326,0;6.3823,-4.7632,0;5.0863,-6.6091,0;4.0885,-6.675,0;2.2498,-2.9269,0;3.0165,-2.2848,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;2.6775,-5.9776,0;
Duplicates	CHEMBL109094_p0_t1;CHEMBL109094_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p0_t1.sdf