CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04676_p0 (4993)

Formula C₁₈H₂₅N₃O₄S

MW 379.47

InChIKey VQPRNSWQIAHPMS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 3.9383

PSA 121.11

MR 102.565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.21991

PM7_Total_Energy_ev -4464.92801

PM7_Electronic_Energy_ev -38461.20301

PM7_Dipole_Debye 4.89294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 346.82

PM7_COSMO_Volue_cubic_ang 457.36

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.032422495274102

OPENEYE_Name (2~{S})-2-amino-6-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]hexanoic acid

SMILES c1cc2c(cccc2S(=O)(=O)NCCCCC(C(=O)O)N)c(c1)N(C)C

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

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/h22H

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)/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:12,13,14,15,1,2,4,3,16,5,6,17,7,8,18,9,10,11,19,20,21,25,22,23,24,26/E:(1,2)(24,25)/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.6103,7.2485,0;1.7334,-1.9981,0;.0014,-1.9975,0;-.0082,5.7554,0;.8591,5.2578,0;-.8756,6.2531,0;1.7265,4.7601,0;-1.7429,6.7508,0;-2.2406,5.8835,0;2.5939,4.2624,0;.8676,-1.4978,0;-3.475,6.7462,0;3.5965,3.2651,0;1.5965,3.2597,0;-2.613,8.2485,0;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;.2406,6.1891,0;-.2571,5.3218,0;.6103,4.8241,0;1.108,5.6914,0;-.6267,6.6868,0;-1.1244,5.8195,0;1.4777,4.3264,0;1.9753,5.1938,0;-1.4941,7.1845,0;-2.7406,5.8821,0;-1.9895,5.4511,0;3.0262,4.5135,0;-3.0466,8.4973,0;

Duplicates DB04676_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p0.sdf

Formula	C₁₈H₂₅N₃O₄S
MW	379.47
InChIKey	VQPRNSWQIAHPMS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	3.9383
PSA	121.11
MR	102.565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.21991
PM7_Total_Energy_ev	-4464.92801
PM7_Electronic_Energy_ev	-38461.20301
PM7_Dipole_Debye	4.89294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	346.82
PM7_COSMO_Volue_cubic_ang	457.36
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.032422495274102
OPENEYE_Name	(2~{S})-2-amino-6-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]hexanoic acid
SMILES	c1cc2c(cccc2S(=O)(=O)NCCCCC(C(=O)O)N)c(c1)N(C)C
Canonical_SMILES	OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)N
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/h22H
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)/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:12,13,14,15,1,2,4,3,16,5,6,17,7,8,18,9,10,11,19,20,21,25,22,23,24,26/E:(1,2)(24,25)/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.6103,7.2485,0;1.7334,-1.9981,0;.0014,-1.9975,0;-.0082,5.7554,0;.8591,5.2578,0;-.8756,6.2531,0;1.7265,4.7601,0;-1.7429,6.7508,0;-2.2406,5.8835,0;2.5939,4.2624,0;.8676,-1.4978,0;-3.475,6.7462,0;3.5965,3.2651,0;1.5965,3.2597,0;-2.613,8.2485,0;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;.2406,6.1891,0;-.2571,5.3218,0;.6103,4.8241,0;1.108,5.6914,0;-.6267,6.6868,0;-1.1244,5.8195,0;1.4777,4.3264,0;1.9753,5.1938,0;-1.4941,7.1845,0;-2.7406,5.8821,0;-1.9895,5.4511,0;3.0262,4.5135,0;-3.0466,8.4973,0;
Duplicates	DB04676_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04676_p0.sdf