CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08418 (8018)

Formula C₂₄H₂₇N₃O₅S

MW 469.55

InChIKey LSJKARAMQNGZDF-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.4043

PSA 128.04

MR 125.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.24384

PM7_Total_Energy_ev -5525.01178

PM7_Electronic_Energy_ev -49457.45119

PM7_Dipole_Debye 3.85397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 435.72

PM7_COSMO_Volue_cubic_ang 526.35

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.5861259833916086

OPENEYE_Name [(4~{a}~{S},4~{b}~{R},10~{b}~{S},12~{a}~{S})-12~{a}-methyl-1,3-dioxo-2-(3-pyridylmethyl)-4,4~{a},4~{b},5,6,10~{b},11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate

SMILES c1cc(cnc1)CN2C(=O)CC3C4CCc5cc(ccc5C4CCC3(C2=O)C)OS(=O)(=O)N

Canonical_SMILES O=C1C[C@H]2[C@@H]3CCc4c([C@H]3CC[C@@]2(C(=O)N1Cc1cccnc1)C)ccc(c4)OS(=O)(=O)N

InChI 1/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/f/h25H2

InChI_3D 1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1

AuxInfo 1/1/N:23,1,3,14,4,16,2,17,18,6,5,15,7,24,10,9,11,8,19,21,20,12,13,22,27,25,26,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s5d8;s3d7;s4d5;;;s9;s12;s14;;s17;s8s17;s15;s16s19s20;s13s18s20;s22;s10;d6s7;s12s13s24;;d12;d13;;;s11;s27d30d31s32;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s27;s27;/rC:8.6706,5.0852,0;.8755,1.5228,0;7.8112,4.5738,0;.0014,1.016,0;.8777,-.5071,0;9.5462,4.5915,0;8.6941,3.0802,0;1.7541,1.0205,0;1.755,.0051,0;7.8185,3.5738,0;;6.1038,1.5495,0;5.2235,3.0515,0;2.6335,-.4996,0;5.2358,1.0428,0;3.5115,.0098,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6265,1.5291,0;4.3646,1.54,0;3.5013,1.0306,0;4.3609,2.5455,0;4.3455,4.2954,0;6.9569,3.0663,0;9.5624,3.5865,0;6.0953,2.5587,0;-.8681,-2.4993,0;6.9731,1.0552,0;5.2155,4.0515,0;-1.8673,-1.4984,0;.1327,-1.5001,0;-.8664,-.4993,0;-.8673,-1.4993,0;8.6648,5.5851,0;.874,2.0228,0;7.3757,4.8194,0;-.4317,1.2659,0;.8788,-1.0071,0;9.9759,4.8472,0;8.6978,2.5802,0;2.9557,-.8819,0;2.3129,-.8833,0;5.5591,.6613,0;4.9163,.6582,0;4.0033,.1003,0;3.6847,-.4592,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;3.0577,1.7823,0;4.7965,1.7919,0;3.0703,.7772,0;3.8456,4.291,0;4.8455,4.2998,0;4.3412,4.7954,0;7.2107,2.6355,0;6.7031,3.4971,0;-.4353,-2.7496,0;-1.3014,-2.7489,0;

Duplicates DB08418

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08418.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08418.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08418.sdf

Formula	C₂₄H₂₇N₃O₅S
MW	469.55
InChIKey	LSJKARAMQNGZDF-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.4043
PSA	128.04
MR	125.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.24384
PM7_Total_Energy_ev	-5525.01178
PM7_Electronic_Energy_ev	-49457.45119
PM7_Dipole_Debye	3.85397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	435.72
PM7_COSMO_Volue_cubic_ang	526.35
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.5861259833916086
OPENEYE_Name	[(4~{a}~{S},4~{b}~{R},10~{b}~{S},12~{a}~{S})-12~{a}-methyl-1,3-dioxo-2-(3-pyridylmethyl)-4,4~{a},4~{b},5,6,10~{b},11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate
SMILES	c1cc(cnc1)CN2C(=O)CC3C4CCc5cc(ccc5C4CCC3(C2=O)C)OS(=O)(=O)N
Canonical_SMILES	O=C1C[C@H]2[C@@H]3CCc4c([C@H]3CC[C@@]2(C(=O)N1Cc1cccnc1)C)ccc(c4)OS(=O)(=O)N
InChI	1/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/f/h25H2
InChI_3D	1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
AuxInfo	1/1/N:23,1,3,14,4,16,2,17,18,6,5,15,7,24,10,9,11,8,19,21,20,12,13,22,27,25,26,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s5d8;s3d7;s4d5;;;s9;s12;s14;;s17;s8s17;s15;s16s19s20;s13s18s20;s22;s10;d6s7;s12s13s24;;d12;d13;;;s11;s27d30d31s32;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s27;s27;/rC:8.6706,5.0852,0;.8755,1.5228,0;7.8112,4.5738,0;.0014,1.016,0;.8777,-.5071,0;9.5462,4.5915,0;8.6941,3.0802,0;1.7541,1.0205,0;1.755,.0051,0;7.8185,3.5738,0;;6.1038,1.5495,0;5.2235,3.0515,0;2.6335,-.4996,0;5.2358,1.0428,0;3.5115,.0098,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6265,1.5291,0;4.3646,1.54,0;3.5013,1.0306,0;4.3609,2.5455,0;4.3455,4.2954,0;6.9569,3.0663,0;9.5624,3.5865,0;6.0953,2.5587,0;-.8681,-2.4993,0;6.9731,1.0552,0;5.2155,4.0515,0;-1.8673,-1.4984,0;.1327,-1.5001,0;-.8664,-.4993,0;-.8673,-1.4993,0;8.6648,5.5851,0;.874,2.0228,0;7.3757,4.8194,0;-.4317,1.2659,0;.8788,-1.0071,0;9.9759,4.8472,0;8.6978,2.5802,0;2.9557,-.8819,0;2.3129,-.8833,0;5.5591,.6613,0;4.9163,.6582,0;4.0033,.1003,0;3.6847,-.4592,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;3.0577,1.7823,0;4.7965,1.7919,0;3.0703,.7772,0;3.8456,4.291,0;4.8455,4.2998,0;4.3412,4.7954,0;7.2107,2.6355,0;6.7031,3.4971,0;-.4353,-2.7496,0;-1.3014,-2.7489,0;
Duplicates	DB08418
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08418.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08418.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08418.sdf