CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195891_s0_p7_t0 (2538633)

Formula C₂₅H₁₉N₂O₃S

MW 427.5

InChIKey LZRCRVIHWCYFII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 2.9481

PSA 97.3

MR 127.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.27539

PM7_Total_Energy_ev -4723.35612

PM7_Electronic_Energy_ev -38908.8429

PM7_Dipole_Debye 12.94292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.055

PM7_LUMO_Energy_ev -7.516

PM7_COSMO_Area_square_ang 416.01

PM7_COSMO_Volue_cubic_ang 489.93

PM7_Electron_Affinity_ev 7.516

PM7_Ionization_Energy_ev 12.055

PM7_Energy_Gap_ev 4.539

PM7_Global_Hardness_ev 2.2695

PM7_Global_Softness_ev 0.4406256884776382

PM7_Chemical_Potential_ev -9.7855

PM7_Electronigativity_ev 9.7855

PM7_Back_Donation_Energy_ev -0.567375

PM7_Electrophilicity_ev 21.096278971139018

OPENEYE_Name 3-[(3~{S})-3-(benzimidazol-2-ylium-2-ylsulfanyl)-3-phenyl-propanoyl]chromen-2-one

SMILES c1ccc(cc1)C(CC(=O)c2cc3ccccc3oc2=O)S[C+]4N=c5ccccc5=N4

Canonical_SMILES O=C(c1cc2ccccc2oc1=O)C[C@@H](c1ccccc1)S[C@@H]1N=c2c(=N1)cccc2

InChI 1/C25H17N2O3S/c28-21(18-14-17-10-4-7-13-22(17)30-24(18)29)15-23(16-8-2-1-3-9-16)31-25-26-19-11-5-6-12-20(19)27-25/h1-14,23H,15H2/q+1

InChI_3D 1S/C25H18N2O3S/c28-21(18-14-17-10-4-7-13-22(17)30-24(18)29)15-23(16-8-2-1-3-9-16)31-25-26-19-11-5-6-12-20(19)27-25/h1-14,23,25H,15H2/t23-/m0/s1

AuxInfo 1/0/N:1,3,4,2,14,15,5,7,8,6,16,17,9,13,24,11,10,18,19,20,23,12,25,21,22,26,27,29,28,30,31/E:(2,3)(5,6)(8,9)(11,12)(19,20)(26,27)/CRV:25+1/rA:48cCCCCCCCCCCCCCCCCCCCCCC+CCCNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;d14;d15;d13;s16;s17s19;s18;;s18;s23;s11s24;d19s22;d20s22;d21;d23;s12s21;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s24;s24;s25;/rC:6.6658,3.6192,0;8.2611,-4.6448,0;7.1683,2.7547,0;5.6657,3.6221,0;7.3915,-5.1501,0;8.2554,-3.6442,0;6.6658,1.8841,0;5.1632,2.7515,0;6.5161,-4.6548,0;7.39,-3.1432,0;5.6607,1.8781,0;6.5187,-3.6478,0;7.3887,-2.1417,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.5179,-1.6374,0;1.736,0,0;1.736,-1.0071,0;5.6466,-2.1421,0;3.2858,-.5036,0;6.5179,-.6374,0;5.6518,-.1374,0;4.7857,.3625,0;2.6938,.311,0;2.6938,-1.3184,0;4.7803,-1.6425,0;7.3839,-.1373,0;5.6459,-3.1512,0;4.2858,-.5035,0;6.9157,4.0523,0;8.6951,-4.893,0;7.6683,2.7554,0;5.4163,4.0554,0;7.3944,-5.65,0;8.6879,-3.3933,0;6.9171,1.4518,0;4.6632,2.753,0;6.0839,-4.9061,0;7.8217,-1.8917,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.4018,-.5705,0;5.9018,.2956,0;4.3527,.6125,0;

Duplicates CHEMBL5195891_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195891_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195891_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195891_s0_p7_t0.sdf

Formula	C₂₅H₁₉N₂O₃S
MW	427.5
InChIKey	LZRCRVIHWCYFII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	2.9481
PSA	97.3
MR	127.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.27539
PM7_Total_Energy_ev	-4723.35612
PM7_Electronic_Energy_ev	-38908.8429
PM7_Dipole_Debye	12.94292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.055
PM7_LUMO_Energy_ev	-7.516
PM7_COSMO_Area_square_ang	416.01
PM7_COSMO_Volue_cubic_ang	489.93
PM7_Electron_Affinity_ev	7.516
PM7_Ionization_Energy_ev	12.055
PM7_Energy_Gap_ev	4.539
PM7_Global_Hardness_ev	2.2695
PM7_Global_Softness_ev	0.4406256884776382
PM7_Chemical_Potential_ev	-9.7855
PM7_Electronigativity_ev	9.7855
PM7_Back_Donation_Energy_ev	-0.567375
PM7_Electrophilicity_ev	21.096278971139018
OPENEYE_Name	3-[(3~{S})-3-(benzimidazol-2-ylium-2-ylsulfanyl)-3-phenyl-propanoyl]chromen-2-one
SMILES	c1ccc(cc1)C(CC(=O)c2cc3ccccc3oc2=O)S[C+]4N=c5ccccc5=N4
Canonical_SMILES	O=C(c1cc2ccccc2oc1=O)C[C@@H](c1ccccc1)S[C@@H]1N=c2c(=N1)cccc2
InChI	1/C25H17N2O3S/c28-21(18-14-17-10-4-7-13-22(17)30-24(18)29)15-23(16-8-2-1-3-9-16)31-25-26-19-11-5-6-12-20(19)27-25/h1-14,23H,15H2/q+1
InChI_3D	1S/C25H18N2O3S/c28-21(18-14-17-10-4-7-13-22(17)30-24(18)29)15-23(16-8-2-1-3-9-16)31-25-26-19-11-5-6-12-20(19)27-25/h1-14,23,25H,15H2/t23-/m0/s1
AuxInfo	1/0/N:1,3,4,2,14,15,5,7,8,6,16,17,9,13,24,11,10,18,19,20,23,12,25,21,22,26,27,29,28,30,31/E:(2,3)(5,6)(8,9)(11,12)(19,20)(26,27)/CRV:25+1/rA:48cCCCCCCCCCCCCCCCCCCCCCC+CCCNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;d14;d15;d13;s16;s17s19;s18;;s18;s23;s11s24;d19s22;d20s22;d21;d23;s12s21;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s24;s24;s25;/rC:6.6658,3.6192,0;8.2611,-4.6448,0;7.1683,2.7547,0;5.6657,3.6221,0;7.3915,-5.1501,0;8.2554,-3.6442,0;6.6658,1.8841,0;5.1632,2.7515,0;6.5161,-4.6548,0;7.39,-3.1432,0;5.6607,1.8781,0;6.5187,-3.6478,0;7.3887,-2.1417,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.5179,-1.6374,0;1.736,0,0;1.736,-1.0071,0;5.6466,-2.1421,0;3.2858,-.5036,0;6.5179,-.6374,0;5.6518,-.1374,0;4.7857,.3625,0;2.6938,.311,0;2.6938,-1.3184,0;4.7803,-1.6425,0;7.3839,-.1373,0;5.6459,-3.1512,0;4.2858,-.5035,0;6.9157,4.0523,0;8.6951,-4.893,0;7.6683,2.7554,0;5.4163,4.0554,0;7.3944,-5.65,0;8.6879,-3.3933,0;6.9171,1.4518,0;4.6632,2.753,0;6.0839,-4.9061,0;7.8217,-1.8917,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.4018,-.5705,0;5.9018,.2956,0;4.3527,.6125,0;
Duplicates	CHEMBL5195891_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195891_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195891_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195891_s0_p7_t0.sdf