CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02033 (2286)

Formula C₂₇H₂₉NO₅S

MW 479.59

InChIKey GDRNWAKVNIROCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 6.5009

PSA 104.99

MR 132.921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.33719

PM7_Total_Energy_ev -5546.01188

PM7_Electronic_Energy_ev -55753.1239

PM7_Dipole_Debye 5.83913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 412.52

PM7_COSMO_Volue_cubic_ang 571.93

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.887111320754717

OPENEYE_Name ~{N}-[3-[(~{S})-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(c3c(c4c(oc3=O)CCCCCC4)O)C5CC5

Canonical_SMILES O=c1oc2CCCCCCc2c(c1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O

InChI 1/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2

InChI_3D 1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1

AuxInfo 1/0/N:22,23,1,2,3,20,21,4,5,6,7,8,18,19,24,25,9,26,10,11,12,13,16,27,14,15,17,28,33,29,30,31,32,34/E:(4,5)(11,12)(15,16)(31,32)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;s13d14;d13;s14;s13;s16;s18;s19;s20;s21s22;;s24;s24s25;s10s14s26;s11;d17;;;s16s17;s15;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:7.7487,-7.3638,0;6.7487,-7.3723,0;8.2464,-6.4965,0;8.0937,-1.4967,0;7.5864,-.6349,0;7.5959,-2.37,0;6.2413,-6.5045,0;7.739,-5.6287,0;6.0886,-1.5109,0;6.5863,-.6376,0;6.5908,-2.3815,0;6.7338,-5.6284,0;2.4555,-.0157,0;4.1932,-.0068,0;3.319,.4943,0;2.4608,-1.0213,0;4.1983,-1.0124,0;1.7303,.7145,0;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;;-.0051,-1.0107,0;6.8713,2.6959,0;7.8568,2.5266,0;7.2171,1.7556,0;5.7052,.8744,0;5.7243,-3.9019,0;5.0662,-1.5091,0;5.3658,-5.2699,0;7.0923,-4.2603,0;3.3293,-1.517,0;3.3125,1.4943,0;6.229,-4.7651,0;8.0011,-7.7955,0;6.5017,-7.807,0;8.7464,-6.4944,0;8.5937,-1.4932,0;7.834,-.2005,0;7.8496,-2.8009,0;5.7413,-6.5088,0;7.9879,-5.1951,0;5.5886,-1.5122,0;1.6014,1.1976,0;2.1639,.9635,0;2.172,-1.9882,0;1.6072,-2.2174,0;.2873,.9655,0;.8497,1.1973,0;.8356,-2.2091,0;.2756,-1.9739,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;6.8692,3.1959,0;6.3792,2.6072,0;8.2911,2.2789,0;8.0256,2.9973,0;7.5403,1.3741,0;5.4534,1.3064,0;5.2243,-3.9047,0;2.8779,1.7415,0;

Duplicates DB02033

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02033.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02033.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02033.sdf

Formula	C₂₇H₂₉NO₅S
MW	479.59
InChIKey	GDRNWAKVNIROCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	6.5009
PSA	104.99
MR	132.921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.33719
PM7_Total_Energy_ev	-5546.01188
PM7_Electronic_Energy_ev	-55753.1239
PM7_Dipole_Debye	5.83913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	412.52
PM7_COSMO_Volue_cubic_ang	571.93
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.887111320754717
OPENEYE_Name	~{N}-[3-[(~{S})-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(c3c(c4c(oc3=O)CCCCCC4)O)C5CC5
Canonical_SMILES	O=c1oc2CCCCCCc2c(c1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O
InChI	1/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2
InChI_3D	1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
AuxInfo	1/0/N:22,23,1,2,3,20,21,4,5,6,7,8,18,19,24,25,9,26,10,11,12,13,16,27,14,15,17,28,33,29,30,31,32,34/E:(4,5)(11,12)(15,16)(31,32)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;s13d14;d13;s14;s13;s16;s18;s19;s20;s21s22;;s24;s24s25;s10s14s26;s11;d17;;;s16s17;s15;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:7.7487,-7.3638,0;6.7487,-7.3723,0;8.2464,-6.4965,0;8.0937,-1.4967,0;7.5864,-.6349,0;7.5959,-2.37,0;6.2413,-6.5045,0;7.739,-5.6287,0;6.0886,-1.5109,0;6.5863,-.6376,0;6.5908,-2.3815,0;6.7338,-5.6284,0;2.4555,-.0157,0;4.1932,-.0068,0;3.319,.4943,0;2.4608,-1.0213,0;4.1983,-1.0124,0;1.7303,.7145,0;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;;-.0051,-1.0107,0;6.8713,2.6959,0;7.8568,2.5266,0;7.2171,1.7556,0;5.7052,.8744,0;5.7243,-3.9019,0;5.0662,-1.5091,0;5.3658,-5.2699,0;7.0923,-4.2603,0;3.3293,-1.517,0;3.3125,1.4943,0;6.229,-4.7651,0;8.0011,-7.7955,0;6.5017,-7.807,0;8.7464,-6.4944,0;8.5937,-1.4932,0;7.834,-.2005,0;7.8496,-2.8009,0;5.7413,-6.5088,0;7.9879,-5.1951,0;5.5886,-1.5122,0;1.6014,1.1976,0;2.1639,.9635,0;2.172,-1.9882,0;1.6072,-2.2174,0;.2873,.9655,0;.8497,1.1973,0;.8356,-2.2091,0;.2756,-1.9739,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;6.8692,3.1959,0;6.3792,2.6072,0;8.2911,2.2789,0;8.0256,2.9973,0;7.5403,1.3741,0;5.4534,1.3064,0;5.2243,-3.9047,0;2.8779,1.7415,0;
Duplicates	DB02033
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02033.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02033.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02033.sdf