CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100454_p0 (472)

Formula C₁₇H₂₀N₄OS

MW 328.43

InChIKey FPDIERBPQFAFSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.0725

PSA 79.34

MR 109.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.38308

PM7_Total_Energy_ev -3573.34585

PM7_Electronic_Energy_ev -28375.51091

PM7_Dipole_Debye 3.36948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.765

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 334.85

PM7_COSMO_Volue_cubic_ang 385.31

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 7.765

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 2.6133509305654976

OPENEYE_Name [4-(4-methylpiperazin-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol

SMILES c1ccc2c(c1)N=C(c3cc(sc3N2)CO)N4CCN(CC4)C

Canonical_SMILES OCc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCN(CC1)C

InChI 1/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3

InChI_3D 1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,14,15,12,13,5,17,9,6,7,8,11,10,18,19,21,20,22,23/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;;;s12;s13;;s9;s7d11;s8s10;s11s12s13;s14s15s16;s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s22;/rC:-1.6103,-4.7363,0;-.9868,-5.5182,0;-1.2449,-3.8054,0;.0021,-5.3691,0;2.6268,-2.1686,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;3.3799,-2.8265,0;1.9909,-3.6564,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;4.3548,-2.604,0;-.0336,-2.6815,0;1.3674,-4.4382,0;.8674,-.4976,0;.8674,1.5126,0;5.3297,-2.3815,0;2.9869,-3.7461,0;-2.1047,-4.8108,0;-1.1694,-5.9836,0;-1.5567,-3.4145,0;.3138,-5.76,0;2.6716,-1.6706,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;4.2436,-2.1165,0;4.4661,-3.0915,0;1.5843,-4.8887,0;5.4771,-1.9037,0;

Duplicates CHEMBL100454_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p0.sdf

Formula	C₁₇H₂₀N₄OS
MW	328.43
InChIKey	FPDIERBPQFAFSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.0725
PSA	79.34
MR	109.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.38308
PM7_Total_Energy_ev	-3573.34585
PM7_Electronic_Energy_ev	-28375.51091
PM7_Dipole_Debye	3.36948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.765
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	334.85
PM7_COSMO_Volue_cubic_ang	385.31
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	7.765
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	2.6133509305654976
OPENEYE_Name	[4-(4-methylpiperazin-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol
SMILES	c1ccc2c(c1)N=C(c3cc(sc3N2)CO)N4CCN(CC4)C
Canonical_SMILES	OCc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCN(CC1)C
InChI	1/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3
InChI_3D	1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,14,15,12,13,5,17,9,6,7,8,11,10,18,19,21,20,22,23/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;;;s12;s13;;s9;s7d11;s8s10;s11s12s13;s14s15s16;s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s22;/rC:-1.6103,-4.7363,0;-.9868,-5.5182,0;-1.2449,-3.8054,0;.0021,-5.3691,0;2.6268,-2.1686,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;3.3799,-2.8265,0;1.9909,-3.6564,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;4.3548,-2.604,0;-.0336,-2.6815,0;1.3674,-4.4382,0;.8674,-.4976,0;.8674,1.5126,0;5.3297,-2.3815,0;2.9869,-3.7461,0;-2.1047,-4.8108,0;-1.1694,-5.9836,0;-1.5567,-3.4145,0;.3138,-5.76,0;2.6716,-1.6706,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;4.2436,-2.1165,0;4.4661,-3.0915,0;1.5843,-4.8887,0;5.4771,-1.9037,0;
Duplicates	CHEMBL100454_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p0.sdf