CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110900_p0_t1 (11798)

Formula C₃₀H₃₃N₇OS

MW 539.7

InChIKey GQZOSPJZMMPWCF-SIFMUMSONA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 3.9399

PSA 121.08

MR 158.539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.27287

PM7_Total_Energy_ev -5901.31298

PM7_Electronic_Energy_ev -64646.28633

PM7_Dipole_Debye 8.31936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.717

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 482.09

PM7_COSMO_Volue_cubic_ang 673.53

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 7.717

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -3.9335

PM7_Electronigativity_ev 3.9335

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 2.0447234372935115

OPENEYE_Name 3-[5-hydroxy-4-(2-phenylethyl)-2-thioxo-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]propyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](CCCn1c(O)c(n(c1=S)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)CCc1ccccc1)C

InChI 1/C30H32N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H-,31,32,33,34,38)/q-1/p+1/fC30H33N7OS/h35,38H/q

InChI_3D 1S/C30H33N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17,38H,8,15,18-21H2,1-2H3,(H,31,32,33,34)/p+1

AuxInfo 1/2/N:23,24,1,4,5,2,3,28,10,11,6,7,12,13,25,8,9,27,30,29,26,17,18,14,15,16,20,19,21,22,32,33,31,34,37,36,35,38,39/E:(1,2)(4,5)(9,10)(13,14)(16,17)(31,32)(33,34)/F:m/E:m/CRV:33-1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;d20;;;;s17;s18;s20s25;;s28;s28;;d19s31;s19;s31d33;s20s22s26;s21s22s29;s23s24s30;s21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s37;s38;/rC:6.1356,.3835,0;-2.8635,.929,0;-2.658,-.0497,0;6.7228,1.1929,0;5.1403,.4815,0;-2.1225,1.6006,0;-1.7018,-.3599,0;1.0814,2.1573,0;-.0839,3.4427,0;6.3107,2.1097,0;4.7282,1.3984,0;1.8261,2.8324,0;.6608,4.1178,0;.1301,2.4658,0;-1.1664,1.2904,0;-.9512,.3086,0;5.3113,2.2171,0;1.6196,3.8161,0;;4.0813,4.9534,0;4.5771,5.8219,0;2.9921,6.155,0;3.7592,10.6864,0;4.9447,11.4575,0;4.9013,3.1292,0;2.3605,4.4877,0;4.4913,4.0413,0;4.3231,8.5226,0;4.1159,7.5443,0;4.5303,9.5009,0;1.308,-.9519,0;.3065,-.9519,0;.8073,.5909,0;1.6198,0,0;3.1013,5.1594,0;3.9087,6.566,0;4.7375,10.4792,0;5.5714,5.9282,0;2.1243,6.6519,0;6.3406,-.0726,0;-3.3391,1.0833,0;-3.0299,-.3839,0;7.2202,1.1417,0;4.8485,.0756,0;-2.2274,2.0895,0;-1.5991,-.8492,0;1.1863,1.6684,0;-.5602,3.5949,0;6.6043,2.5144,0;4.2306,1.4474,0;2.3017,2.6781,0;.5537,4.6062,0;3.6556,10.1972,0;3.8628,11.1755,0;3.2701,10.79,0;4.4556,11.5611,0;5.4339,11.3539,0;5.0483,11.9466,0;5.3573,3.3342,0;4.4453,2.9242,0;2.6963,4.1173,0;2.0246,4.8582,0;4.0353,3.8363,0;4.9474,4.2463,0;3.8339,8.6262,0;4.8122,8.419,0;3.6267,7.6479,0;4.605,7.4407,0;4.0411,9.6045,0;5.0194,9.3973,0;5.2267,10.3756,0;5.866,5.5243,0;

Duplicates CHEMBL110900_p0_t1;CHEMBL110900_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p0_t1.sdf

Formula	C₃₀H₃₃N₇OS
MW	539.7
InChIKey	GQZOSPJZMMPWCF-SIFMUMSONA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	3.9399
PSA	121.08
MR	158.539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.27287
PM7_Total_Energy_ev	-5901.31298
PM7_Electronic_Energy_ev	-64646.28633
PM7_Dipole_Debye	8.31936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.717
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	482.09
PM7_COSMO_Volue_cubic_ang	673.53
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	7.717
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-3.9335
PM7_Electronigativity_ev	3.9335
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	2.0447234372935115
OPENEYE_Name	3-[5-hydroxy-4-(2-phenylethyl)-2-thioxo-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CCc2c(n(c(=S)n2Cc3ccc(cc3)c4ccccc4c5n[n-]nn5)CCC[NH+](C)C)O
Canonical_SMILES	C[NH+](CCCn1c(O)c(n(c1=S)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)CCc1ccccc1)C
InChI	1/C30H32N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H-,31,32,33,34,38)/q-1/p+1/fC30H33N7OS/h35,38H/q
InChI_3D	1S/C30H33N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17,38H,8,15,18-21H2,1-2H3,(H,31,32,33,34)/p+1
AuxInfo	1/2/N:23,24,1,4,5,2,3,28,10,11,6,7,12,13,25,8,9,27,30,29,26,17,18,14,15,16,20,19,21,22,32,33,31,34,37,36,35,38,39/E:(1,2)(4,5)(9,10)(13,14)(16,17)(31,32)(33,34)/F:m/E:m/CRV:33-1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;d20;;;;s17;s18;s20s25;;s28;s28;;d19s31;s19;s31d33;s20s22s26;s21s22s29;s23s24s30;s21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s37;s38;/rC:6.1356,.3835,0;-2.8635,.929,0;-2.658,-.0497,0;6.7228,1.1929,0;5.1403,.4815,0;-2.1225,1.6006,0;-1.7018,-.3599,0;1.0814,2.1573,0;-.0839,3.4427,0;6.3107,2.1097,0;4.7282,1.3984,0;1.8261,2.8324,0;.6608,4.1178,0;.1301,2.4658,0;-1.1664,1.2904,0;-.9512,.3086,0;5.3113,2.2171,0;1.6196,3.8161,0;;4.0813,4.9534,0;4.5771,5.8219,0;2.9921,6.155,0;3.7592,10.6864,0;4.9447,11.4575,0;4.9013,3.1292,0;2.3605,4.4877,0;4.4913,4.0413,0;4.3231,8.5226,0;4.1159,7.5443,0;4.5303,9.5009,0;1.308,-.9519,0;.3065,-.9519,0;.8073,.5909,0;1.6198,0,0;3.1013,5.1594,0;3.9087,6.566,0;4.7375,10.4792,0;5.5714,5.9282,0;2.1243,6.6519,0;6.3406,-.0726,0;-3.3391,1.0833,0;-3.0299,-.3839,0;7.2202,1.1417,0;4.8485,.0756,0;-2.2274,2.0895,0;-1.5991,-.8492,0;1.1863,1.6684,0;-.5602,3.5949,0;6.6043,2.5144,0;4.2306,1.4474,0;2.3017,2.6781,0;.5537,4.6062,0;3.6556,10.1972,0;3.8628,11.1755,0;3.2701,10.79,0;4.4556,11.5611,0;5.4339,11.3539,0;5.0483,11.9466,0;5.3573,3.3342,0;4.4453,2.9242,0;2.6963,4.1173,0;2.0246,4.8582,0;4.0353,3.8363,0;4.9474,4.2463,0;3.8339,8.6262,0;4.8122,8.419,0;3.6267,7.6479,0;4.605,7.4407,0;4.0411,9.6045,0;5.0194,9.3973,0;5.2267,10.3756,0;5.866,5.5243,0;
Duplicates	CHEMBL110900_p0_t1;CHEMBL110900_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p0_t1.sdf