CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07105_s0_p0 (6467)

Formula C₁₈H₂₀ClN₅O₂S

MW 405.9

InChIKey IEEYGOJDTRVYGR-DKWBQENNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 4.0416

PSA 161.89

MR 107.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.94555

PM7_Total_Energy_ev -4446.59697

PM7_Electronic_Energy_ev -36017.58644

PM7_Dipole_Debye 6.9967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 381.31

PM7_COSMO_Volue_cubic_ang 468.05

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.3805886322346224

OPENEYE_Name (2~{S})-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(4-guanidinophenyl)propanamide

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)CSc2ccc(cc2)Cl)N=C(N)N

Canonical_SMILES O=C(N[C@H](C(=O)N)Cc1ccc(cc1)N=C(N)N)CSc1ccc(cc1)Cl

InChI 1/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/f/h24H,20-22H2

InChI_3D 1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,16,17,9,12,10,11,18,13,14,15,27,20,21,22,19,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s9;s13;s14s16;s10d15;s14;s15;s15;s13s18;d13;d14;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0029,-7,0;-.8646,-5.4975,0;-.8676,-7.5026,0;-1.7351,-6.0001,0;;0,2.0104,0;0,-6,0;-1.7411,-7.0052,0;.866,-3.5,0;-1,-2,0;-.866,4.2604,0;0,-1,0;.866,-4.5,0;0,-2,0;0,3.7604,0;-1.5,-2.866,0;-1.7321,3.7604,0;-.866,5.2604,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;.866,-5.5,0;-2.6071,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4363,-7.2494,0;-.8639,-4.9975,0;-.8662,-8.0026,0;-2.1674,-5.7488,0;.5,-1,0;-.5,-1,0;1.366,-4.5,0;.366,-4.5,0;.5,-2,0;-1.25,-3.299,0;-2,-2.866,0;-1.7321,3.2604,0;-2.1651,4.0104,0;-1.299,5.5104,0;-.433,5.5104,0;-.433,-3.25,0;

Duplicates DB07105_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p0.sdf

Formula	C₁₈H₂₀ClN₅O₂S
MW	405.9
InChIKey	IEEYGOJDTRVYGR-DKWBQENNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	4.0416
PSA	161.89
MR	107.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.94555
PM7_Total_Energy_ev	-4446.59697
PM7_Electronic_Energy_ev	-36017.58644
PM7_Dipole_Debye	6.9967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	381.31
PM7_COSMO_Volue_cubic_ang	468.05
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.3805886322346224
OPENEYE_Name	(2~{S})-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(4-guanidinophenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)CSc2ccc(cc2)Cl)N=C(N)N
Canonical_SMILES	O=C(N[C@H](C(=O)N)Cc1ccc(cc1)N=C(N)N)CSc1ccc(cc1)Cl
InChI	1/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/f/h24H,20-22H2
InChI_3D	1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,16,17,9,12,10,11,18,13,14,15,27,20,21,22,19,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s9;s13;s14s16;s10d15;s14;s15;s15;s13s18;d13;d14;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0029,-7,0;-.8646,-5.4975,0;-.8676,-7.5026,0;-1.7351,-6.0001,0;;0,2.0104,0;0,-6,0;-1.7411,-7.0052,0;.866,-3.5,0;-1,-2,0;-.866,4.2604,0;0,-1,0;.866,-4.5,0;0,-2,0;0,3.7604,0;-1.5,-2.866,0;-1.7321,3.7604,0;-.866,5.2604,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;.866,-5.5,0;-2.6071,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4363,-7.2494,0;-.8639,-4.9975,0;-.8662,-8.0026,0;-2.1674,-5.7488,0;.5,-1,0;-.5,-1,0;1.366,-4.5,0;.366,-4.5,0;.5,-2,0;-1.25,-3.299,0;-2,-2.866,0;-1.7321,3.2604,0;-2.1651,4.0104,0;-1.299,5.5104,0;-.433,5.5104,0;-.433,-3.25,0;
Duplicates	DB07105_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p0.sdf