CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100175 (191)

Formula C₃₀H₂₄F₃NO₆S

MW 583.58

InChIKey KMJOFLMNVQIMCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.45

logP 7.319

PSA 93.45

MR 147.709

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.72106

PM7_Total_Energy_ev -7538.03332

PM7_Electronic_Energy_ev -69754.88837

PM7_Dipole_Debye 5.51147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 512

PM7_COSMO_Volue_cubic_ang 646.46

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.361758056935679

OPENEYE_Name [6-(4-methoxyphenyl)-2-(trifluoromethyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] 3,4,5-trimethoxybenzoate

SMILES c1cc2n(c1)-c3cc(ccc3SC(=C2OC(=O)c4cc(c(c(c4)OC)OC)OC)c5ccc(cc5)OC)C(F)(F)F

Canonical_SMILES COc1ccc(cc1)C1=C(OC(=O)c2cc(OC)c(c(c2)OC)OC)c2cccn2c2c(S1)ccc(c2)C(F)(F)F

InChI 1/C30H24F3NO6S/c1-36-20-10-7-17(8-11-20)28-26(40-29(35)18-14-23(37-2)27(39-4)24(15-18)38-3)21-6-5-13-34(21)22-16-19(30(31,32)33)9-12-25(22)41-28/h5-16H,1-4H3

InChI_3D 1S/C30H24F3NO6S/c1-36-20-10-7-17(8-11-20)28-26(40-29(35)18-14-23(37-2)27(39-4)24(15-18)38-3)21-6-5-13-34(21)22-16-19(30(31,32)33)9-12-25(22)41-28/h5-16H,1-4H3

AuxInfo 1/0/N:26,27,28,29,1,8,2,3,4,5,6,7,12,9,10,11,13,14,15,17,22,16,18,19,21,24,20,23,25,30,38,39,40,31,32,33,34,35,36,37,41/E:(2,3)(7,8)(10,11)(14,15)(23,24)(31,32,33)(37,38)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;;;d1;s2d3;d9s10;s4d11;s11;s5d6;s9;d10;d18s19;s7d16;d8;s13;s22d23;s14;;;;;s15;s12s16s22;d25;s17s26;s18s27;s19s28;s20s29;s24s25;s30;s30;s30;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.0149,-3.7592,0;-.8675,.4975,0;.8675,.4975,0;-2.4777,-3.4887,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1123,-2.5578,0;2.0597,-2.7602,0;3.83,.9038,0;4.9117,-.4527,0;-.8653,-4.1215,0;1.0509,-4.0252,0;;3.9819,-.0846,0;-1.8542,-4.2706,0;-.5,-3.1906,0;0,2.0104,0;4.6159,1.5305,0;5.6976,.1741,0;5.5537,1.1688,0;-1.1235,-2.4088,0;1.1235,-2.4088,0;0,-1,0;.901,-1.4339,0;3.2,-.7081,0;-.866,3.5104,0;3.532,2.8815,0;7.4111,.4271,0;6.1865,2.7812,0;-2.2195,-5.2014,0;.5,-3.1906,0;3.3491,-1.6969,0;0,3.0104,0;4.4639,2.5189,0;6.6274,-.194,0;6.3355,1.7923,0;2.2692,-.3428,0;-1.2886,-5.5668,0;-3.1504,-4.8361,0;-2.5849,-6.1323,0;-.901,-1.4339,0;2.4058,-4.0709,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9721,-3.5632,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4241,-2.1669,0;2.477,-2.4847,0;3.3643,1.0858,0;4.9855,-.9472,0;-.5536,-4.5124,0;.8752,-4.4933,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.3507,2.4155,0;3.7133,3.3475,0;3.066,3.0628,0;7.7217,.0353,0;7.1005,.819,0;7.8029,.7377,0;5.692,2.7066,0;6.6809,2.8557,0;6.1119,3.2756,0;

Duplicates CHEMBL100175

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.sdf

Formula	C₃₀H₂₄F₃NO₆S
MW	583.58
InChIKey	KMJOFLMNVQIMCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.45
logP	7.319
PSA	93.45
MR	147.709
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.72106
PM7_Total_Energy_ev	-7538.03332
PM7_Electronic_Energy_ev	-69754.88837
PM7_Dipole_Debye	5.51147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	512
PM7_COSMO_Volue_cubic_ang	646.46
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.361758056935679
OPENEYE_Name	[6-(4-methoxyphenyl)-2-(trifluoromethyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] 3,4,5-trimethoxybenzoate
SMILES	c1cc2n(c1)-c3cc(ccc3SC(=C2OC(=O)c4cc(c(c(c4)OC)OC)OC)c5ccc(cc5)OC)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1)C1=C(OC(=O)c2cc(OC)c(c(c2)OC)OC)c2cccn2c2c(S1)ccc(c2)C(F)(F)F
InChI	1/C30H24F3NO6S/c1-36-20-10-7-17(8-11-20)28-26(40-29(35)18-14-23(37-2)27(39-4)24(15-18)38-3)21-6-5-13-34(21)22-16-19(30(31,32)33)9-12-25(22)41-28/h5-16H,1-4H3
InChI_3D	1S/C30H24F3NO6S/c1-36-20-10-7-17(8-11-20)28-26(40-29(35)18-14-23(37-2)27(39-4)24(15-18)38-3)21-6-5-13-34(21)22-16-19(30(31,32)33)9-12-25(22)41-28/h5-16H,1-4H3
AuxInfo	1/0/N:26,27,28,29,1,8,2,3,4,5,6,7,12,9,10,11,13,14,15,17,22,16,18,19,21,24,20,23,25,30,38,39,40,31,32,33,34,35,36,37,41/E:(2,3)(7,8)(10,11)(14,15)(23,24)(31,32,33)(37,38)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;;;d1;s2d3;d9s10;s4d11;s11;s5d6;s9;d10;d18s19;s7d16;d8;s13;s22d23;s14;;;;;s15;s12s16s22;d25;s17s26;s18s27;s19s28;s20s29;s24s25;s30;s30;s30;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.0149,-3.7592,0;-.8675,.4975,0;.8675,.4975,0;-2.4777,-3.4887,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1123,-2.5578,0;2.0597,-2.7602,0;3.83,.9038,0;4.9117,-.4527,0;-.8653,-4.1215,0;1.0509,-4.0252,0;;3.9819,-.0846,0;-1.8542,-4.2706,0;-.5,-3.1906,0;0,2.0104,0;4.6159,1.5305,0;5.6976,.1741,0;5.5537,1.1688,0;-1.1235,-2.4088,0;1.1235,-2.4088,0;0,-1,0;.901,-1.4339,0;3.2,-.7081,0;-.866,3.5104,0;3.532,2.8815,0;7.4111,.4271,0;6.1865,2.7812,0;-2.2195,-5.2014,0;.5,-3.1906,0;3.3491,-1.6969,0;0,3.0104,0;4.4639,2.5189,0;6.6274,-.194,0;6.3355,1.7923,0;2.2692,-.3428,0;-1.2886,-5.5668,0;-3.1504,-4.8361,0;-2.5849,-6.1323,0;-.901,-1.4339,0;2.4058,-4.0709,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9721,-3.5632,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4241,-2.1669,0;2.477,-2.4847,0;3.3643,1.0858,0;4.9855,-.9472,0;-.5536,-4.5124,0;.8752,-4.4933,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.3507,2.4155,0;3.7133,3.3475,0;3.066,3.0628,0;7.7217,.0353,0;7.1005,.819,0;7.8029,.7377,0;5.692,2.7066,0;6.6809,2.8557,0;6.1119,3.2756,0;
Duplicates	CHEMBL100175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100175.sdf