CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108025_t1 (8589)

Formula C₃₃H₃₀N₇OS

MW 572.71

InChIKey VHTLRKGDZLTHBI-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.18

logP 6.4605

PSA 119.88

MR 169.44

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.5492

PM7_Total_Energy_ev -6232.53207

PM7_Electronic_Energy_ev -64766.10938

PM7_Dipole_Debye 20.67766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.771

PM7_LUMO_Energy_ev 1.478

PM7_COSMO_Area_square_ang 540.15

PM7_COSMO_Volue_cubic_ang 698.78

PM7_Electron_Affinity_ev -1.478

PM7_Ionization_Energy_ev 5.771

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -2.1465

PM7_Electronigativity_ev 2.1465

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 0.6355997034073665

OPENEYE_Name 1-[4-(dimethylamino)phenyl]-5-hydroxy-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)c6ccc(cc6)N(C)C)O

Canonical_SMILES CN(c1ccc(cc1)n1c(=S)n(c(c1O)CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C

InChI 1/C33H30N7OS/c1-38(2)26-17-19-27(20-18-26)40-32(41)30(21-14-23-8-4-3-5-9-23)39(33(40)42)22-24-12-15-25(16-13-24)28-10-6-7-11-29(28)31-34-36-37-35-31/h3-13,15-20H,14,21-22H2,1-2H3,(H-,34,35,36,37,41)/q-1/f/h41H

InChI_3D 1S/C33H31N7OS/c1-38(2)26-17-19-27(20-18-26)40-32(41)30(21-14-23-8-4-3-5-9-23)39(33(40)42)22-24-12-15-25(16-13-24)28-10-6-7-11-29(28)31-34-36-37-35-31/h3-13,15-20,41H,14,21-22H2,1-2H3,(H,34,35,36,37)

AuxInfo 1/2/N:29,30,1,4,5,2,3,10,11,6,7,12,13,31,8,9,16,17,14,15,33,32,21,22,18,24,23,19,20,28,25,26,27,34,35,36,37,40,39,38,41,42/E:(1,2)(4,5)(8,9)(12,13)(15,16)(17,18)(19,20)(34,35)(36,37)/F:m/E:m/CRV:36-1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN-NNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;;;d14;s15;s8d9;d6s18;d7s19;d10s11;s12d13;s14d15;s16d17;s20;;;d26;;;s21;s22;s28s31;d25;s25;s34;d35s36;s23s26s27;s27s28s32;s24s29s30;s26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s41;/rC:-6.1691,-6.1984,0;-2.8635,.929,0;-2.1225,1.6006,0;-5.5807,-5.3898,0;-5.7684,-7.1146,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;-4.5814,-5.4985,0;-4.7691,-7.2233,0;-.1846,-3.365,0;-1.8825,-3.7214,0;1.9779,-7.7716,0;.8103,-9.0549,0;2.7214,-8.448,0;1.5538,-9.7314,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-4.1705,-6.4158,0;-.9292,-4.0401,0;1.0261,-8.0784,0;2.5131,-9.4314,0;;-.6939,-7.6097,0;.3975,-6.41,0;-1.1881,-6.7403,0;4.2055,-9.8003,0;3.0398,-11.0814,0;-3.1764,-6.524,0;-.7238,-5.0187,0;-2.1822,-6.6321,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.2865,-7.4054,0;-.5183,-5.9974,0;3.2528,-10.1044,0;-1.1055,-8.521,0;1.2662,-5.9146,0;-6.6662,-6.1443,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-5.783,-4.9325,0;-6.0643,-7.5176,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;-4.2872,-5.0942,0;-4.5687,-7.6814,0;.291,-3.5193,0;-2.2559,-4.0539,0;2.0837,-7.2829,0;.3338,-9.2062,0;3.1973,-8.2946,0;1.4459,-10.2196,0;4.0534,-9.3239,0;4.3575,-10.2766,0;4.6818,-9.6482,0;3.5284,-11.1879,0;2.5513,-10.9749,0;2.9333,-11.5699,0;-3.1223,-6.0269,0;-3.2304,-7.021,0;-.2345,-4.916,0;-1.2131,-5.1215,0;-2.2363,-7.1292,0;-2.1281,-6.1351,0;-.8138,-8.9271,0;

Duplicates CHEMBL108025_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108025_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108025_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108025_t1.sdf

Formula	C₃₃H₃₀N₇OS
MW	572.71
InChIKey	VHTLRKGDZLTHBI-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.18
logP	6.4605
PSA	119.88
MR	169.44
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.5492
PM7_Total_Energy_ev	-6232.53207
PM7_Electronic_Energy_ev	-64766.10938
PM7_Dipole_Debye	20.67766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.771
PM7_LUMO_Energy_ev	1.478
PM7_COSMO_Area_square_ang	540.15
PM7_COSMO_Volue_cubic_ang	698.78
PM7_Electron_Affinity_ev	-1.478
PM7_Ionization_Energy_ev	5.771
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-2.1465
PM7_Electronigativity_ev	2.1465
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	0.6355997034073665
OPENEYE_Name	1-[4-(dimethylamino)phenyl]-5-hydroxy-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)c6ccc(cc6)N(C)C)O
Canonical_SMILES	CN(c1ccc(cc1)n1c(=S)n(c(c1O)CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C
InChI	1/C33H30N7OS/c1-38(2)26-17-19-27(20-18-26)40-32(41)30(21-14-23-8-4-3-5-9-23)39(33(40)42)22-24-12-15-25(16-13-24)28-10-6-7-11-29(28)31-34-36-37-35-31/h3-13,15-20H,14,21-22H2,1-2H3,(H-,34,35,36,37,41)/q-1/f/h41H
InChI_3D	1S/C33H31N7OS/c1-38(2)26-17-19-27(20-18-26)40-32(41)30(21-14-23-8-4-3-5-9-23)39(33(40)42)22-24-12-15-25(16-13-24)28-10-6-7-11-29(28)31-34-36-37-35-31/h3-13,15-20,41H,14,21-22H2,1-2H3,(H,34,35,36,37)
AuxInfo	1/2/N:29,30,1,4,5,2,3,10,11,6,7,12,13,31,8,9,16,17,14,15,33,32,21,22,18,24,23,19,20,28,25,26,27,34,35,36,37,40,39,38,41,42/E:(1,2)(4,5)(8,9)(12,13)(15,16)(17,18)(19,20)(34,35)(36,37)/F:m/E:m/CRV:36-1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN-NNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;;;d14;s15;s8d9;d6s18;d7s19;d10s11;s12d13;s14d15;s16d17;s20;;;d26;;;s21;s22;s28s31;d25;s25;s34;d35s36;s23s26s27;s27s28s32;s24s29s30;s26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s41;/rC:-6.1691,-6.1984,0;-2.8635,.929,0;-2.1225,1.6006,0;-5.5807,-5.3898,0;-5.7684,-7.1146,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;-4.5814,-5.4985,0;-4.7691,-7.2233,0;-.1846,-3.365,0;-1.8825,-3.7214,0;1.9779,-7.7716,0;.8103,-9.0549,0;2.7214,-8.448,0;1.5538,-9.7314,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-4.1705,-6.4158,0;-.9292,-4.0401,0;1.0261,-8.0784,0;2.5131,-9.4314,0;;-.6939,-7.6097,0;.3975,-6.41,0;-1.1881,-6.7403,0;4.2055,-9.8003,0;3.0398,-11.0814,0;-3.1764,-6.524,0;-.7238,-5.0187,0;-2.1822,-6.6321,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.2865,-7.4054,0;-.5183,-5.9974,0;3.2528,-10.1044,0;-1.1055,-8.521,0;1.2662,-5.9146,0;-6.6662,-6.1443,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-5.783,-4.9325,0;-6.0643,-7.5176,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;-4.2872,-5.0942,0;-4.5687,-7.6814,0;.291,-3.5193,0;-2.2559,-4.0539,0;2.0837,-7.2829,0;.3338,-9.2062,0;3.1973,-8.2946,0;1.4459,-10.2196,0;4.0534,-9.3239,0;4.3575,-10.2766,0;4.6818,-9.6482,0;3.5284,-11.1879,0;2.5513,-10.9749,0;2.9333,-11.5699,0;-3.1223,-6.0269,0;-3.2304,-7.021,0;-.2345,-4.916,0;-1.2131,-5.1215,0;-2.2363,-7.1292,0;-2.1281,-6.1351,0;-.8138,-8.9271,0;
Duplicates	CHEMBL108025_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108025_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108025_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108025_t1.sdf