CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04676_p7 (4994)

Formula C₁₈H₂₅N₃O₄S

MW 379.47

InChIKey VQPRNSWQIAHPMS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 2.5212

PSA 122.73

MR 103.823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.72979

PM7_Total_Energy_ev -4463.69068

PM7_Electronic_Energy_ev -38507.7807

PM7_Dipole_Debye 12.53327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 345.29

PM7_COSMO_Volue_cubic_ang 455.68

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 2.8963283798355572

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]hexanoate

SMILES c1cc2c(cccc2S(=O)(=O)NCCCCC(C(=O)[O-])[NH3+])c(c1)N(C)C

Canonical_SMILES OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)[NH3+]

InChI 1/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/f/h19H

InChI_3D 1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/p+1/t15-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,4,3,16,5,6,17,7,8,18,9,10,11,19,20,21,22,25,23,24,26/E:(1,2)(22,23)(24,25)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCN+NNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;s14;s14;s15;s11s16;s18;s17;s9s12s13;d11;;;s11;s10s20d23d24;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s19;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;7.4196,5.9093,0;1.7334,-1.9981,0;.0014,-1.9975,0;5.1879,5.7693,0;4.3232,5.267,0;6.0526,6.2716,0;3.4585,4.7647,0;6.9173,6.7739,0;7.782,7.2763,0;2.5939,4.2624,0;.8676,-1.4978,0;6.9219,5.0419,0;1.5965,3.2597,0;3.5965,3.2651,0;8.4196,5.9119,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;4.9368,6.2017,0;5.4391,5.337,0;4.5744,4.8347,0;4.0721,5.6994,0;5.8014,6.704,0;6.3038,5.8393,0;3.7097,4.3324,0;3.2074,5.197,0;6.6661,7.2063,0;7.5308,7.7086,0;8.0331,6.8439,0;2.1602,4.5112,0;8.2143,7.5274,0;

Duplicates DB04676_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p7.sdf

Formula	C₁₈H₂₅N₃O₄S
MW	379.47
InChIKey	VQPRNSWQIAHPMS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	2.5212
PSA	122.73
MR	103.823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.72979
PM7_Total_Energy_ev	-4463.69068
PM7_Electronic_Energy_ev	-38507.7807
PM7_Dipole_Debye	12.53327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	345.29
PM7_COSMO_Volue_cubic_ang	455.68
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	2.8963283798355572
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]hexanoate
SMILES	c1cc2c(cccc2S(=O)(=O)NCCCCC(C(=O)[O-])[NH3+])c(c1)N(C)C
Canonical_SMILES	OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)[NH3+]
InChI	1/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/f/h19H
InChI_3D	1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/p+1/t15-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,4,3,16,5,6,17,7,8,18,9,10,11,19,20,21,22,25,23,24,26/E:(1,2)(22,23)(24,25)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCN+NNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;s14;s14;s15;s11s16;s18;s17;s9s12s13;d11;;;s11;s10s20d23d24;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s19;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;7.4196,5.9093,0;1.7334,-1.9981,0;.0014,-1.9975,0;5.1879,5.7693,0;4.3232,5.267,0;6.0526,6.2716,0;3.4585,4.7647,0;6.9173,6.7739,0;7.782,7.2763,0;2.5939,4.2624,0;.8676,-1.4978,0;6.9219,5.0419,0;1.5965,3.2597,0;3.5965,3.2651,0;8.4196,5.9119,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;4.9368,6.2017,0;5.4391,5.337,0;4.5744,4.8347,0;4.0721,5.6994,0;5.8014,6.704,0;6.3038,5.8393,0;3.7097,4.3324,0;3.2074,5.197,0;6.6661,7.2063,0;7.5308,7.7086,0;8.0331,6.8439,0;2.1602,4.5112,0;8.2143,7.5274,0;
Duplicates	DB04676_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p7.sdf