CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00481_p0 (505)

Formula C₂₈H₂₇NO₄S

MW 473.59

InChIKey GZUITABIAKMVPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 6.0131

PSA 98.24

MR 141.213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.18806

PM7_Total_Energy_ev -5346.92553

PM7_Electronic_Energy_ev -47468.23906

PM7_Dipole_Debye 6.60009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 469.83

PM7_COSMO_Volue_cubic_ang 566.26

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.0218059735374236

OPENEYE_Name [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone

SMILES c1cc(cc2c1c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O

Canonical_SMILES Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O

InChI 1/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

InChI_3D 1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

AuxInfo 1/0/N:22,23,24,2,3,4,5,7,8,6,9,10,1,25,26,27,28,11,14,13,16,18,17,12,19,15,21,20,29,31,32,30,33,34/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s12;s7d8;s9d10;s6d11;s11d12;s13d15;s14s15;;s22;s22;s23;s24;;s27;s25s26s27;d21;s16;s18;s17s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.6794,9.1535,0;5.9801,9.7201,0;5.4442,8.0699,0;2.61,5.5156,0;1.7425,7.0181,0;1.0077,9.8951,0;6.9362,9.4096,0;6.4002,7.7594,0;1.7395,5.013,0;.872,6.5155,0;2.3009,11.0667,0;2.6584,9.3576,0;5.239,9.0487,0;2.6071,6.5156,0;3.4731,8.7656,0;7.151,8.4277,0;.866,5.5104,0;1.3184,10.8517,0;2.9695,10.3153,0;4.2879,9.3576,0;3.4731,7.0156,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;4.3391,6.5156,0;8.1021,8.1187,0;.6471,11.5928,0;0,5.0104,0;3.9765,10.3153,0;1.5247,8.678,0;5.8754,10.209,0;5.0721,7.7359,0;3.0434,5.2662,0;1.7432,7.5181,0;.5187,9.7904,0;7.3067,9.7453,0;6.5028,7.2701,0;1.7409,4.513,0;.4397,6.7668,0;2.4554,11.5422,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;8.4737,8.4534,0;.1583,11.4874,0;

Duplicates DB00481_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p0.sdf

Formula	C₂₈H₂₇NO₄S
MW	473.59
InChIKey	GZUITABIAKMVPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	6.0131
PSA	98.24
MR	141.213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.18806
PM7_Total_Energy_ev	-5346.92553
PM7_Electronic_Energy_ev	-47468.23906
PM7_Dipole_Debye	6.60009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	469.83
PM7_COSMO_Volue_cubic_ang	566.26
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.0218059735374236
OPENEYE_Name	[6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone
SMILES	c1cc(cc2c1c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
Canonical_SMILES	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O
InChI	1/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChI_3D	1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
AuxInfo	1/0/N:22,23,24,2,3,4,5,7,8,6,9,10,1,25,26,27,28,11,14,13,16,18,17,12,19,15,21,20,29,31,32,30,33,34/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s12;s7d8;s9d10;s6d11;s11d12;s13d15;s14s15;;s22;s22;s23;s24;;s27;s25s26s27;d21;s16;s18;s17s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.6794,9.1535,0;5.9801,9.7201,0;5.4442,8.0699,0;2.61,5.5156,0;1.7425,7.0181,0;1.0077,9.8951,0;6.9362,9.4096,0;6.4002,7.7594,0;1.7395,5.013,0;.872,6.5155,0;2.3009,11.0667,0;2.6584,9.3576,0;5.239,9.0487,0;2.6071,6.5156,0;3.4731,8.7656,0;7.151,8.4277,0;.866,5.5104,0;1.3184,10.8517,0;2.9695,10.3153,0;4.2879,9.3576,0;3.4731,7.0156,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;4.3391,6.5156,0;8.1021,8.1187,0;.6471,11.5928,0;0,5.0104,0;3.9765,10.3153,0;1.5247,8.678,0;5.8754,10.209,0;5.0721,7.7359,0;3.0434,5.2662,0;1.7432,7.5181,0;.5187,9.7904,0;7.3067,9.7453,0;6.5028,7.2701,0;1.7409,4.513,0;.4397,6.7668,0;2.4554,11.5422,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;8.4737,8.4534,0;.1583,11.4874,0;
Duplicates	DB00481_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p0.sdf