CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07105_s0_p7 (6468)

Formula C₁₈H₂₁ClN₅O₂S

MW 406.91

InChIKey IEEYGOJDTRVYGR-WKBJYFSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 4.2558

PSA 173.38

MR 108.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.82307

PM7_Total_Energy_ev -4454.3081

PM7_Electronic_Energy_ev -36474.89281

PM7_Dipole_Debye 13.73679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.388

PM7_LUMO_Energy_ev -3.89

PM7_COSMO_Area_square_ang 389.48

PM7_COSMO_Volue_cubic_ang 466.54

PM7_Electron_Affinity_ev 3.89

PM7_Ionization_Energy_ev 11.388

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -7.639

PM7_Electronigativity_ev 7.639

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 7.782651507068552

OPENEYE_Name [4-[(2~{S})-3-amino-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-oxo-propyl]phenyl]-(diaminomethylene)ammonium

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)CSc2ccc(cc2)Cl)[NH+]=C(N)N

Canonical_SMILES O=C(N[C@H](C(=O)N)Cc1ccc(cc1)[NH]=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)/p+1/fC18H21ClN5O2S/h23-24H,20-22H2/q+1

InChI_3D 1S/C18H21ClN5O2S/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/h1-8,15,23H,9-10,21-22H2,(H2,20,26)(H,24,25)/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:48cCCCCCCCCCCCCCCCCCCN+NNNNOOSClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;.433,4.0104,0;

Duplicates DB07105_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p7.sdf

Formula	C₁₈H₂₁ClN₅O₂S
MW	406.91
InChIKey	IEEYGOJDTRVYGR-WKBJYFSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	4.2558
PSA	173.38
MR	108.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.82307
PM7_Total_Energy_ev	-4454.3081
PM7_Electronic_Energy_ev	-36474.89281
PM7_Dipole_Debye	13.73679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.388
PM7_LUMO_Energy_ev	-3.89
PM7_COSMO_Area_square_ang	389.48
PM7_COSMO_Volue_cubic_ang	466.54
PM7_Electron_Affinity_ev	3.89
PM7_Ionization_Energy_ev	11.388
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-7.639
PM7_Electronigativity_ev	7.639
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	7.782651507068552
OPENEYE_Name	[4-[(2~{S})-3-amino-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-oxo-propyl]phenyl]-(diaminomethylene)ammonium
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)CSc2ccc(cc2)Cl)[NH+]=C(N)N
Canonical_SMILES	O=C(N[C@H](C(=O)N)Cc1ccc(cc1)[NH]=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)/p+1/fC18H21ClN5O2S/h23-24H,20-22H2/q+1
InChI_3D	1S/C18H21ClN5O2S/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/h1-8,15,23H,9-10,21-22H2,(H2,20,26)(H,24,25)/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:48cCCCCCCCCCCCCCCCCCCN+NNNNOOSClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;.433,4.0104,0;
Duplicates	DB07105_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07105_s0_p7.sdf