CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04172_s0_p0 (4477)

Formula C₃₂H₄₈N₆O₄S

MW 612.83

InChIKey WATXEHGLYJKXOF-FPHZJPOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.18

logP 6.0979

PSA 171.06

MR 179.707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.77974

PM7_Total_Energy_ev -7054.30617

PM7_Electronic_Energy_ev -82825.63921

PM7_Dipole_Debye 5.42121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 562.08

PM7_COSMO_Volue_cubic_ang 781.43

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.7651009975062344

OPENEYE_Name 3-[(2~{S})-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine

SMILES c1cc(cc(c1)CC(C(=O)N2CCN(CC2)C(=O)CCN)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES NCCC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N

InChI 1/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/f/h34H,35H2

InChI_3D 1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,25,1,3,2,27,28,16,17,18,19,4,26,5,6,29,30,31,8,7,9,10,11,32,14,12,13,15,37,33,36,38,34,35,39,40,41,42,43/E:(1,2)(3,4,5,6)(12,13)(14,15)(18,19)(21,22)(26,27)(34,35)(41,42)/F:m/E:(1,2)(3,4,5,6)(12,13)(14,15)(18,19)(21,22)(26,27)(41,42)/CRV:43.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;;;;;;;s8;s14;s27;s9s20s21;s10s22s23;s11s24s25;s15s26;w13;s14s16s17;s15s18s19;s13;s28;s32;d14;d15;;;s12s38d41d42;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s36;s36;s37;s37;s38;/rC:.7283,6.4886,0;-.2718,6.4857,0;1.2309,5.6181,0;-.2717,4.7506,0;5.7463,3.0141,0;5.7463,1.2791,0;-.7743,5.6211,0;.7334,4.7447,0;6.2438,2.1466,0;4.7411,3.0141,0;4.7411,1.2791,0;4.2334,2.1466,0;-1.7743,5.6226,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.9938,3.1466,0;7.9938,1.1466,0;5.1112,4.379,0;3.7462,4.7491,0;3.3732,-1.1065,0;4.7381,-.7365,0;1.2334,3.8786,0;.0014,-1.9976,0;-.8647,-2.4976,0;7.9938,2.1466,0;4.2437,3.8816,0;3.8706,-.239,0;1.7334,3.0126,0;-2.2756,4.7573,0;.8674,-.4976,0;.8674,1.5126,0;-2.273,6.4893,0;-1.7307,-2.9976,0;2.2334,2.1466,0;1.7334,-1.9976,0;.0014,3.0126,0;3.2334,1.1466,0;3.2334,3.1466,0;3.2334,2.1466,0;.9776,6.922,0;-.5218,6.9187,0;1.7309,5.6196,0;-.523,4.3183,0;5.997,3.4467,0;5.997,.8464,0;-.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;7.4938,3.1466,0;8.4938,3.1466,0;7.9938,3.6466,0;8.4938,1.1466,0;7.4938,1.1466,0;7.9938,.6466,0;5.3599,3.9453,0;4.8625,4.8128,0;5.5449,4.6277,0;4.18,4.9978,0;3.3125,4.5003,0;3.4975,5.1828,0;2.9394,-.8578,0;3.1244,-1.5403,0;3.8069,-1.3553,0;4.4894,-1.1702,0;4.9868,-.3027,0;5.1718,-.9852,0;1.6664,4.1286,0;.8004,3.6286,0;-.2486,-1.5646,0;.2514,-2.4306,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;8.4938,2.1466,0;3.8099,3.6328,0;3.4369,.0097,0;2.1664,3.2626,0;-2.7756,4.758,0;-2.0224,6.922,0;-2.773,6.49,0;-2.1637,-2.7476,0;-1.7307,-3.4976,0;1.9834,1.7136,0;

Duplicates DB04172_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04172_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04172_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04172_s0_p0.sdf

Formula	C₃₂H₄₈N₆O₄S
MW	612.83
InChIKey	WATXEHGLYJKXOF-FPHZJPOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.18
logP	6.0979
PSA	171.06
MR	179.707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.77974
PM7_Total_Energy_ev	-7054.30617
PM7_Electronic_Energy_ev	-82825.63921
PM7_Dipole_Debye	5.42121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	562.08
PM7_COSMO_Volue_cubic_ang	781.43
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.7651009975062344
OPENEYE_Name	3-[(2~{S})-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCN(CC2)C(=O)CCN)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	NCCC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N
InChI	1/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/f/h34H,35H2
InChI_3D	1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,25,1,3,2,27,28,16,17,18,19,4,26,5,6,29,30,31,8,7,9,10,11,32,14,12,13,15,37,33,36,38,34,35,39,40,41,42,43/E:(1,2)(3,4,5,6)(12,13)(14,15)(18,19)(21,22)(26,27)(34,35)(41,42)/F:m/E:(1,2)(3,4,5,6)(12,13)(14,15)(18,19)(21,22)(26,27)(41,42)/CRV:43.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;;;;;;;s8;s14;s27;s9s20s21;s10s22s23;s11s24s25;s15s26;w13;s14s16s17;s15s18s19;s13;s28;s32;d14;d15;;;s12s38d41d42;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s36;s36;s37;s37;s38;/rC:.7283,6.4886,0;-.2718,6.4857,0;1.2309,5.6181,0;-.2717,4.7506,0;5.7463,3.0141,0;5.7463,1.2791,0;-.7743,5.6211,0;.7334,4.7447,0;6.2438,2.1466,0;4.7411,3.0141,0;4.7411,1.2791,0;4.2334,2.1466,0;-1.7743,5.6226,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.9938,3.1466,0;7.9938,1.1466,0;5.1112,4.379,0;3.7462,4.7491,0;3.3732,-1.1065,0;4.7381,-.7365,0;1.2334,3.8786,0;.0014,-1.9976,0;-.8647,-2.4976,0;7.9938,2.1466,0;4.2437,3.8816,0;3.8706,-.239,0;1.7334,3.0126,0;-2.2756,4.7573,0;.8674,-.4976,0;.8674,1.5126,0;-2.273,6.4893,0;-1.7307,-2.9976,0;2.2334,2.1466,0;1.7334,-1.9976,0;.0014,3.0126,0;3.2334,1.1466,0;3.2334,3.1466,0;3.2334,2.1466,0;.9776,6.922,0;-.5218,6.9187,0;1.7309,5.6196,0;-.523,4.3183,0;5.997,3.4467,0;5.997,.8464,0;-.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;7.4938,3.1466,0;8.4938,3.1466,0;7.9938,3.6466,0;8.4938,1.1466,0;7.4938,1.1466,0;7.9938,.6466,0;5.3599,3.9453,0;4.8625,4.8128,0;5.5449,4.6277,0;4.18,4.9978,0;3.3125,4.5003,0;3.4975,5.1828,0;2.9394,-.8578,0;3.1244,-1.5403,0;3.8069,-1.3553,0;4.4894,-1.1702,0;4.9868,-.3027,0;5.1718,-.9852,0;1.6664,4.1286,0;.8004,3.6286,0;-.2486,-1.5646,0;.2514,-2.4306,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;8.4938,2.1466,0;3.8099,3.6328,0;3.4369,.0097,0;2.1664,3.2626,0;-2.7756,4.758,0;-2.0224,6.922,0;-2.773,6.49,0;-2.1637,-2.7476,0;-1.7307,-3.4976,0;1.9834,1.7136,0;
Duplicates	DB04172_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04172_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04172_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04172_s0_p0.sdf