CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07526 (6985)

Formula C₁₉H₂₇N₃O₃S₂

MW 409.56

InChIKey XPCVYJATJSZGJU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.263

PSA 125.69

MR 113.823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.87287

PM7_Total_Energy_ev -4496.22217

PM7_Electronic_Energy_ev -39917.96037

PM7_Dipole_Debye 6.56166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 376.14

PM7_COSMO_Volue_cubic_ang 497.15

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 2.9596474703982776

OPENEYE_Name ~{N}-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]butyl]-3-sulfanyl-propanamide

SMILES c1cc2c(cccc2S(=O)(=O)NCCCCNC(=O)CCS)c(c1)N(C)C

Canonical_SMILES SCCC(=O)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)

AuxInfo 1/1/N:12,13,15,16,1,2,4,3,5,6,14,17,18,19,7,8,9,10,11,20,21,22,23,24,25,26,27/E:(1,2)(24,25)/F:m/E:m/CRV:27.6/rA:54nCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s11;;s15;s15;s16;s14;s11s17;s18;s9s12s13;d11;;;s19;s10s21d24d25;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;/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;6.9146,7.7739,0;1.7334,-1.9981,0;.0014,-1.9975,0;7.7793,8.2763,0;5.1879,5.7693,0;4.3232,5.267,0;6.0526,6.2716,0;3.4585,4.7647,0;8.644,8.7786,0;6.9173,6.7739,0;2.5939,4.2624,0;.8676,-1.4978,0;6.0473,8.2716,0;1.5965,3.2597,0;3.5965,3.2651,0;9.5087,9.2809,0;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;7.5281,8.7086,0;8.0305,7.8439,0;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;8.3928,9.2109,0;8.8951,8.3462,0;7.351,6.5251,0;2.1602,4.5112,0;9.5073,9.7809,0;

Duplicates DB07526

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07526.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07526.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07526.sdf

Formula	C₁₉H₂₇N₃O₃S₂
MW	409.56
InChIKey	XPCVYJATJSZGJU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.263
PSA	125.69
MR	113.823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.87287
PM7_Total_Energy_ev	-4496.22217
PM7_Electronic_Energy_ev	-39917.96037
PM7_Dipole_Debye	6.56166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	376.14
PM7_COSMO_Volue_cubic_ang	497.15
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	2.9596474703982776
OPENEYE_Name	~{N}-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]butyl]-3-sulfanyl-propanamide
SMILES	c1cc2c(cccc2S(=O)(=O)NCCCCNC(=O)CCS)c(c1)N(C)C
Canonical_SMILES	SCCC(=O)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
AuxInfo	1/1/N:12,13,15,16,1,2,4,3,5,6,14,17,18,19,7,8,9,10,11,20,21,22,23,24,25,26,27/E:(1,2)(24,25)/F:m/E:m/CRV:27.6/rA:54nCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s11;;s15;s15;s16;s14;s11s17;s18;s9s12s13;d11;;;s19;s10s21d24d25;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;/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;6.9146,7.7739,0;1.7334,-1.9981,0;.0014,-1.9975,0;7.7793,8.2763,0;5.1879,5.7693,0;4.3232,5.267,0;6.0526,6.2716,0;3.4585,4.7647,0;8.644,8.7786,0;6.9173,6.7739,0;2.5939,4.2624,0;.8676,-1.4978,0;6.0473,8.2716,0;1.5965,3.2597,0;3.5965,3.2651,0;9.5087,9.2809,0;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;7.5281,8.7086,0;8.0305,7.8439,0;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;8.3928,9.2109,0;8.8951,8.3462,0;7.351,6.5251,0;2.1602,4.5112,0;9.5073,9.7809,0;
Duplicates	DB07526
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07526.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07526.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07526.sdf