CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00278_s0_p7 (235)

Formula C₂₃H₃₆N₆O₅S

MW 508.63

InChIKey KXNPVXPOPUZYGB-AXWBMNQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.69

logP 3.8653

PSA 188.26

MR 141.46

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.78722

PM7_Total_Energy_ev -6082.32579

PM7_Electronic_Energy_ev -65110.81485

PM7_Dipole_Debye 1.94663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 422.05

PM7_COSMO_Volue_cubic_ang 597.94

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 2.3345660216815833

OPENEYE_Name (2~{R},4~{R})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(3~{R})-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylate

SMILES c1cc2c(c(c1)S(=O)(=O)NC(C(=O)N3CCC(CC3C(=O)[O-])C)CCCNC(=[NH2+])N)NCC(C2)C

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NC[C@@H](C2)C

InChI 1/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/f/h26H,24-25H2

InChI_3D 1S/C23H37N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,26-28H,4,6,8-13,24-25H2,1-2H3,(H,31,32)/t14-,15-,17+,18-/m1/s1

AuxInfo 1/1/N:19,18,1,20,2,21,3,11,22,13,10,12,14,17,16,4,23,15,6,5,8,7,9,24,27,28,25,29,26,31,30,34,32,33,35/E:(24,25)(31,32)(33,34)/F:m/E:m/CRV:35.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4;;;s11;;s7s12;s10s14;s11s12;s16;s17;;s20;s20;s8s21;d9;s5s14;s8s13s15;s9;s9s22;s23;d7;d8;;;s7;s6s29d32d33;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s24;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;-2.3103,6.4928,0;-.4953,3.9025,0;3.0047,8.2326,0;2.6039,-.5053,0;-3.0082,3.035,0;-3.0082,4.77,0;-2.003,3.035,0;3.4848,1.0014,0;-2.003,4.77,0;3.4805,-.0073,0;-3.5057,3.9025,0;5.2055,.2877,0;-4.8474,5.0261,0;1.0047,6.5006,0;.5047,5.6345,0;1.5047,7.3666,0;.0047,4.7685,0;3.5047,7.3666,0;2.6125,1.5125,0;-1.4953,3.9025,0;3.5047,9.0986,0;2.0047,8.2326,0;.8707,4.2685,0;-3.2507,6.833,0;.0047,3.0364,0;1.8707,3.2685,0;-.1293,3.2685,0;-1.5455,7.1371,0;.8707,3.2685,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;-3.4784,2.8649,0;-2.9219,2.5425,0;-2.9219,5.2625,0;-3.4784,4.9401,0;-2.0908,2.5427,0;-1.5339,2.8621,0;3.6585,1.4703,0;3.9768,.9121,0;-1.5339,4.9428,0;3.6487,-.4782,0;-3.8891,3.5815,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-4.5264,5.4094,0;-5.1684,4.6427,0;-5.2307,5.3471,0;1.4377,6.2506,0;.5717,6.7506,0;.0717,5.8845,0;.9377,5.3845,0;1.9377,7.1166,0;1.0717,7.6166,0;-.4283,5.0185,0;3.2547,6.9336,0;2.614,2.0125,0;4.0047,9.0986,0;3.2547,9.5316,0;1.7547,8.6656,0;1.3037,4.5185,0;4.0047,7.3666,0;

Duplicates DB00278_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00278_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00278_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00278_s0_p7.sdf

Formula	C₂₃H₃₆N₆O₅S
MW	508.63
InChIKey	KXNPVXPOPUZYGB-AXWBMNQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.69
logP	3.8653
PSA	188.26
MR	141.46
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.78722
PM7_Total_Energy_ev	-6082.32579
PM7_Electronic_Energy_ev	-65110.81485
PM7_Dipole_Debye	1.94663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	422.05
PM7_COSMO_Volue_cubic_ang	597.94
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	2.3345660216815833
OPENEYE_Name	(2~{R},4~{R})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(3~{R})-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylate
SMILES	c1cc2c(c(c1)S(=O)(=O)NC(C(=O)N3CCC(CC3C(=O)[O-])C)CCCNC(=[NH2+])N)NCC(C2)C
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NC[C@@H](C2)C
InChI	1/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/f/h26H,24-25H2
InChI_3D	1S/C23H37N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,26-28H,4,6,8-13,24-25H2,1-2H3,(H,31,32)/t14-,15-,17+,18-/m1/s1
AuxInfo	1/1/N:19,18,1,20,2,21,3,11,22,13,10,12,14,17,16,4,23,15,6,5,8,7,9,24,27,28,25,29,26,31,30,34,32,33,35/E:(24,25)(31,32)(33,34)/F:m/E:m/CRV:35.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4;;;s11;;s7s12;s10s14;s11s12;s16;s17;;s20;s20;s8s21;d9;s5s14;s8s13s15;s9;s9s22;s23;d7;d8;;;s7;s6s29d32d33;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s24;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;-2.3103,6.4928,0;-.4953,3.9025,0;3.0047,8.2326,0;2.6039,-.5053,0;-3.0082,3.035,0;-3.0082,4.77,0;-2.003,3.035,0;3.4848,1.0014,0;-2.003,4.77,0;3.4805,-.0073,0;-3.5057,3.9025,0;5.2055,.2877,0;-4.8474,5.0261,0;1.0047,6.5006,0;.5047,5.6345,0;1.5047,7.3666,0;.0047,4.7685,0;3.5047,7.3666,0;2.6125,1.5125,0;-1.4953,3.9025,0;3.5047,9.0986,0;2.0047,8.2326,0;.8707,4.2685,0;-3.2507,6.833,0;.0047,3.0364,0;1.8707,3.2685,0;-.1293,3.2685,0;-1.5455,7.1371,0;.8707,3.2685,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;-3.4784,2.8649,0;-2.9219,2.5425,0;-2.9219,5.2625,0;-3.4784,4.9401,0;-2.0908,2.5427,0;-1.5339,2.8621,0;3.6585,1.4703,0;3.9768,.9121,0;-1.5339,4.9428,0;3.6487,-.4782,0;-3.8891,3.5815,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-4.5264,5.4094,0;-5.1684,4.6427,0;-5.2307,5.3471,0;1.4377,6.2506,0;.5717,6.7506,0;.0717,5.8845,0;.9377,5.3845,0;1.9377,7.1166,0;1.0717,7.6166,0;-.4283,5.0185,0;3.2547,6.9336,0;2.614,2.0125,0;4.0047,9.0986,0;3.2547,9.5316,0;1.7547,8.6656,0;1.3037,4.5185,0;4.0047,7.3666,0;
Duplicates	DB00278_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00278_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00278_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00278_s0_p7.sdf