CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08487_s0_p0 (8094)

Formula C₂₀H₁₉ClN₄O₃S₂

MW 462.97

InChIKey PRMSFVUWLBPPLY-CQJXFFTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.6285

PSA 144.18

MR 126.616

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.55579

PM7_Total_Energy_ev -4963.07191

PM7_Electronic_Energy_ev -44418.59622

PM7_Dipole_Debye 6.80294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 368.41

PM7_COSMO_Volue_cubic_ang 513.9

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.3653764299015694

OPENEYE_Name 3-[[(4~{S})-4-(6-chlorobenzothiophen-2-yl)sulfonyl-2-oxo-piperazin-1-yl]methyl]benzamidine

SMILES c1cc(cc(c1)CN2C(=O)CN(CC2)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N

Canonical_SMILES Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C(=N)N

InChI 1/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)/f/h22H,23H2

InChI_3D 1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)

AuxInfo 1/1/N:1,4,3,2,5,18,19,7,6,8,20,17,11,9,10,13,12,15,14,16,30,21,24,22,23,25,26,27,28,29/E:(22,23)(27,28)/F:m/E:(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2s6;s3d7;d4s7;s8d9;s5d8;d6;;s10;s15;;s18;s11;w16;s15s18s20;s17s19;s16;d15;;;s12s14;s14s23d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;/rC:-.0001,-4.0105,0;-.1326,5.9305,0;.8674,-4.508,0;-.0001,-3.0053,0;.3653,6.7984,0;.0526,4.1046,0;1.7349,-3.0053,0;1.879,5.9303,0;.364,5.0624,0;1.7349,-4.0105,0;.8674,-2.4976,0;1.371,5.0624,0;1.3711,6.7984,0;.8674,3.5126,0;;2.6002,-4.5118,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5987,-5.5118,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,-4.013,0;-.8653,-.5012,0;1.8674,2.5126,0;-.1326,2.5126,0;1.682,4.1046,0;.8674,2.5126,0;1.8686,7.6658,0;-.4328,-4.2611,0;-.6326,5.9307,0;.8674,-5.008,0;-.4338,-2.7566,0;.1147,7.2311,0;-.4229,3.9502,0;2.1686,-2.7566,0;2.379,5.9303,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.0314,-5.7624,0;3.4677,-3.513,0;3.8996,-4.2636,0;

Duplicates DB08487_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08487_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08487_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08487_s0_p0.sdf

Formula	C₂₀H₁₉ClN₄O₃S₂
MW	462.97
InChIKey	PRMSFVUWLBPPLY-CQJXFFTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.6285
PSA	144.18
MR	126.616
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.55579
PM7_Total_Energy_ev	-4963.07191
PM7_Electronic_Energy_ev	-44418.59622
PM7_Dipole_Debye	6.80294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	368.41
PM7_COSMO_Volue_cubic_ang	513.9
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.3653764299015694
OPENEYE_Name	3-[[(4~{S})-4-(6-chlorobenzothiophen-2-yl)sulfonyl-2-oxo-piperazin-1-yl]methyl]benzamidine
SMILES	c1cc(cc(c1)CN2C(=O)CN(CC2)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N
Canonical_SMILES	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C(=N)N
InChI	1/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)/f/h22H,23H2
InChI_3D	1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
AuxInfo	1/1/N:1,4,3,2,5,18,19,7,6,8,20,17,11,9,10,13,12,15,14,16,30,21,24,22,23,25,26,27,28,29/E:(22,23)(27,28)/F:m/E:(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2s6;s3d7;d4s7;s8d9;s5d8;d6;;s10;s15;;s18;s11;w16;s15s18s20;s17s19;s16;d15;;;s12s14;s14s23d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;/rC:-.0001,-4.0105,0;-.1326,5.9305,0;.8674,-4.508,0;-.0001,-3.0053,0;.3653,6.7984,0;.0526,4.1046,0;1.7349,-3.0053,0;1.879,5.9303,0;.364,5.0624,0;1.7349,-4.0105,0;.8674,-2.4976,0;1.371,5.0624,0;1.3711,6.7984,0;.8674,3.5126,0;;2.6002,-4.5118,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5987,-5.5118,0;.8674,-.4976,0;.8674,1.5126,0;3.4669,-4.013,0;-.8653,-.5012,0;1.8674,2.5126,0;-.1326,2.5126,0;1.682,4.1046,0;.8674,2.5126,0;1.8686,7.6658,0;-.4328,-4.2611,0;-.6326,5.9307,0;.8674,-5.008,0;-.4338,-2.7566,0;.1147,7.2311,0;-.4229,3.9502,0;2.1686,-2.7566,0;2.379,5.9303,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.0314,-5.7624,0;3.4677,-3.513,0;3.8996,-4.2636,0;
Duplicates	DB08487_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08487_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08487_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08487_s0_p0.sdf