CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06249_p0 (5751)

Formula C₂₈H₂₉NO₄S

MW 475.6

InChIKey MCGDSOGUHLTADD-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 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.8774

PSA 79.4

MR 142.323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.20257

PM7_Total_Energy_ev -5373.06685

PM7_Electronic_Energy_ev -49822.18017

PM7_Dipole_Debye 4.57541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.17

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 460.24

PM7_COSMO_Volue_cubic_ang 584.15

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 8.17

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 2.5309234828496043

OPENEYE_Name 2-(4-methoxyphenyl)-3-[4-[2-(1-piperidyl)ethoxy]phenoxy]benzothiophen-6-ol

SMILES c1cc(cc2c1c(c(s2)c3ccc(cc3)OC)Oc4ccc(cc4)OCCN5CCCCC5)O

Canonical_SMILES COc1ccc(cc1)c1sc2c(c1Oc1ccc(cc1)OCCN1CCCCC1)ccc(c2)O

InChI 1/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3

InChI_3D 1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3

AuxInfo 1/0/N:26,21,22,23,2,3,4,5,6,9,10,7,8,1,24,25,27,28,11,13,17,15,16,14,12,19,18,20,29,30,32,33,31,34/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;;s1;s2d3;s7d8;s5d6;s9d10;s4d11;s12;s11d12;s13d18;;s21;s21;s22;s23;;;s27;s24s25s27;s17;s14s18;s15s26;s16s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;/rC:-1.6794,9.1535,0;-5.9801,9.7201,0;-5.4442,8.07,0;-1.0077,9.8951,0;-6.9362,9.4096,0;-6.4002,7.7594,0;-2.61,5.5156,0;-1.7425,7.0181,0;-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;-7.1511,8.4277,0;-.866,5.5104,0;-1.3184,10.8517,0;-3.4731,8.7656,0;-2.9695,10.3153,0;-4.2879,9.3576,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.8452,8.788,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-.6471,11.5928,0;-3.4731,7.0156,0;-8.1021,8.1187,0;0,5.0104,0;-3.9765,10.3153,0;-1.5247,8.678,0;-5.8754,10.209,0;-5.0721,7.7359,0;-.5187,9.7904,0;-7.3067,9.7453,0;-6.5028,7.2701,0;-3.0434,5.2662,0;-1.7432,7.5181,0;-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;-8.5106,9.1595,0;-9.1798,8.4164,0;-9.2168,9.1226,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.1583,11.4874,0;

Duplicates DB06249_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p0.sdf

Formula	C₂₈H₂₉NO₄S
MW	475.6
InChIKey	MCGDSOGUHLTADD-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	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.8774
PSA	79.4
MR	142.323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.20257
PM7_Total_Energy_ev	-5373.06685
PM7_Electronic_Energy_ev	-49822.18017
PM7_Dipole_Debye	4.57541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.17
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	460.24
PM7_COSMO_Volue_cubic_ang	584.15
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	8.17
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	2.5309234828496043
OPENEYE_Name	2-(4-methoxyphenyl)-3-[4-[2-(1-piperidyl)ethoxy]phenoxy]benzothiophen-6-ol
SMILES	c1cc(cc2c1c(c(s2)c3ccc(cc3)OC)Oc4ccc(cc4)OCCN5CCCCC5)O
Canonical_SMILES	COc1ccc(cc1)c1sc2c(c1Oc1ccc(cc1)OCCN1CCCCC1)ccc(c2)O
InChI	1/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
InChI_3D	1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
AuxInfo	1/0/N:26,21,22,23,2,3,4,5,6,9,10,7,8,1,24,25,27,28,11,13,17,15,16,14,12,19,18,20,29,30,32,33,31,34/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;;s1;s2d3;s7d8;s5d6;s9d10;s4d11;s12;s11d12;s13d18;;s21;s21;s22;s23;;;s27;s24s25s27;s17;s14s18;s15s26;s16s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;/rC:-1.6794,9.1535,0;-5.9801,9.7201,0;-5.4442,8.07,0;-1.0077,9.8951,0;-6.9362,9.4096,0;-6.4002,7.7594,0;-2.61,5.5156,0;-1.7425,7.0181,0;-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;-7.1511,8.4277,0;-.866,5.5104,0;-1.3184,10.8517,0;-3.4731,8.7656,0;-2.9695,10.3153,0;-4.2879,9.3576,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.8452,8.788,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-.6471,11.5928,0;-3.4731,7.0156,0;-8.1021,8.1187,0;0,5.0104,0;-3.9765,10.3153,0;-1.5247,8.678,0;-5.8754,10.209,0;-5.0721,7.7359,0;-.5187,9.7904,0;-7.3067,9.7453,0;-6.5028,7.2701,0;-3.0434,5.2662,0;-1.7432,7.5181,0;-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;-8.5106,9.1595,0;-9.1798,8.4164,0;-9.2168,9.1226,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.1583,11.4874,0;
Duplicates	DB06249_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p0.sdf