CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07916 (7421)

Formula C₂₄H₂₅N₃O₆S

MW 483.54

InChIKey QXMPYGCWDMKRMF-RIVVNXNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 3.626

PSA 173.93

MR 127.363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.04761

PM7_Total_Energy_ev -5792.54744

PM7_Electronic_Energy_ev -52583.03094

PM7_Dipole_Debye 4.79193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 453.09

PM7_COSMO_Volue_cubic_ang 561.43

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 3.772280906684315

OPENEYE_Name (3~{S})-3-[[(2~{R})-6-[(8-hydroxyquinoline-2-carbonyl)amino]-2-(2-thienyl)hexanoyl]amino]-4-oxo-butanoic acid

SMILES c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(C=O)CC(=O)O

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](c1cccs1)CCCCNC(=O)c1ccc2c(n1)c(O)ccc2)CC(=O)O

InChI 1/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/f/h25-26,30H

InChI_3D 1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,21,5,7,4,6,22,8,18,14,9,24,23,12,11,13,17,10,16,15,26,27,25,28,32,31,33,30,29,34/E:(30,31)/F:19,20,1,2,3,21,5,7,4,6,22,8,18,14,9,24,23,12,11,13,17,10,16,15,26,27,25,28,32,33,31,30,29,34/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d4;s2;d2;s3s4;d9;d5s10;s6;d7;;s12;;;s17;;s19;s19;s20;s13s16s21;s14s18;s10d12;s15s22;s16s24;d14;d15;d16;d17;s11;s17;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s32;s33;/rC:;10.3974,3.0135,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;10.193,3.9939,0;9.5281,2.5192,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;9.1976,4.1049,0;7.7207,8.443,0;4.3535,1.4968,0;8.2068,5.8423,0;9.9534,8.5651,0;9.0848,8.0697,0;6.9649,3.9829,0;6.0962,3.4875,0;7.8335,4.4783,0;5.2275,2.9921,0;8.7022,4.9736,0;8.2161,7.5743,0;2.6125,1.5125,0;4.3588,2.4968,0;8.7115,6.7057,0;8.2253,9.3064,0;5.2168,.9922,0;7.2069,5.8476,0;9.9588,9.5651,0;.8707,2.5185,0;10.8168,8.0605,0;8.785,3.189,0;-.4326,-.2506,0;10.8531,2.8077,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;10.5295,4.3638,0;9.4741,2.0222,0;7.2207,8.4457,0;8.8371,8.504,0;9.3324,7.6354,0;6.7172,4.4172,0;7.2125,3.5485,0;6.3439,3.0532,0;5.8485,3.9218,0;7.5858,4.9126,0;8.0812,4.0439,0;5.4752,2.5578,0;4.9798,3.4265,0;9.1366,5.2213,0;7.7817,7.3266,0;3.9271,2.7491,0;9.2114,6.703,0;.4377,2.7685,0;11.2511,8.3082,0;

Duplicates DB07916

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07916.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07916.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07916.sdf

Formula	C₂₄H₂₅N₃O₆S
MW	483.54
InChIKey	QXMPYGCWDMKRMF-RIVVNXNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	3.626
PSA	173.93
MR	127.363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.04761
PM7_Total_Energy_ev	-5792.54744
PM7_Electronic_Energy_ev	-52583.03094
PM7_Dipole_Debye	4.79193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	453.09
PM7_COSMO_Volue_cubic_ang	561.43
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	3.772280906684315
OPENEYE_Name	(3~{S})-3-[[(2~{R})-6-[(8-hydroxyquinoline-2-carbonyl)amino]-2-(2-thienyl)hexanoyl]amino]-4-oxo-butanoic acid
SMILES	c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(C=O)CC(=O)O
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](c1cccs1)CCCCNC(=O)c1ccc2c(n1)c(O)ccc2)CC(=O)O
InChI	1/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/f/h25-26,30H
InChI_3D	1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,21,5,7,4,6,22,8,18,14,9,24,23,12,11,13,17,10,16,15,26,27,25,28,32,31,33,30,29,34/E:(30,31)/F:19,20,1,2,3,21,5,7,4,6,22,8,18,14,9,24,23,12,11,13,17,10,16,15,26,27,25,28,32,33,31,30,29,34/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d4;s2;d2;s3s4;d9;d5s10;s6;d7;;s12;;;s17;;s19;s19;s20;s13s16s21;s14s18;s10d12;s15s22;s16s24;d14;d15;d16;d17;s11;s17;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s32;s33;/rC:;10.3974,3.0135,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;10.193,3.9939,0;9.5281,2.5192,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;9.1976,4.1049,0;7.7207,8.443,0;4.3535,1.4968,0;8.2068,5.8423,0;9.9534,8.5651,0;9.0848,8.0697,0;6.9649,3.9829,0;6.0962,3.4875,0;7.8335,4.4783,0;5.2275,2.9921,0;8.7022,4.9736,0;8.2161,7.5743,0;2.6125,1.5125,0;4.3588,2.4968,0;8.7115,6.7057,0;8.2253,9.3064,0;5.2168,.9922,0;7.2069,5.8476,0;9.9588,9.5651,0;.8707,2.5185,0;10.8168,8.0605,0;8.785,3.189,0;-.4326,-.2506,0;10.8531,2.8077,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;10.5295,4.3638,0;9.4741,2.0222,0;7.2207,8.4457,0;8.8371,8.504,0;9.3324,7.6354,0;6.7172,4.4172,0;7.2125,3.5485,0;6.3439,3.0532,0;5.8485,3.9218,0;7.5858,4.9126,0;8.0812,4.0439,0;5.4752,2.5578,0;4.9798,3.4265,0;9.1366,5.2213,0;7.7817,7.3266,0;3.9271,2.7491,0;9.2114,6.703,0;.4377,2.7685,0;11.2511,8.3082,0;
Duplicates	DB07916
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07916.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07916.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07916.sdf