CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101655_p7 (1772)

Formula C₂₃H₂₄FN₂O₂S

MW 411.51

InChIKey PMZVFIAIEGCOIL-KWTNLGACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 3.7121

PSA 60.97

MR 114.42

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.50448

PM7_Total_Energy_ev -4747.27565

PM7_Electronic_Energy_ev -42266.56044

PM7_Dipole_Debye 18.24491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.309

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 384.48

PM7_COSMO_Volue_cubic_ang 496.5

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 11.309

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -7.5745

PM7_Electronigativity_ev 7.5745

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 7.681490192796894

OPENEYE_Name [(6~{R},7~{R})-7-acetoxy-6-(2-fluorophenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-10-yl]methyl-dimethyl-ammonium

SMILES c1ccc(c(c1)C2C(c3ccc(n3-c4ccccc4S2)C[NH+](C)C)OC(=O)C)F

Canonical_SMILES CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3C[NH+](C)C)cccc2)c1ccccc1F

InChI 1/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3/p+1/fC23H24FN2O2S/h25H/q+1

InChI_3D 1S/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3/p+1/t22-,23-/m1/s1

AuxInfo 1/1/N:20,21,22,1,3,2,4,5,7,6,8,10,9,23,17,16,11,13,12,15,14,19,18,28,25,24,26,27,29/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;d5;d6;d7s11;d8s12;d9;d10;;s11;s15s18;s17;;;s16;s12s15s16;s21s22s23;d17;s17s19;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:;1.8655,6.0967,0;-.8675,.4975,0;.998,5.5992,0;.8675,.4975,0;2.73,5.5941,0;-.8675,1.5027,0;.995,4.5992,0;4.9486,3.2517,0;5.2746,4.197,0;.8675,1.5027,0;2.7271,4.5941,0;0,2.0104,0;1.8596,4.0967,0;3.9488,3.2696,0;4.4763,4.7992,0;4.459,1.0877,0;2.3856,2.3732,0;3.383,2.445,0;3.6753,.4665,0;5.5119,6.781,0;4.53,7.7987,0;4.4942,5.7991,0;3.6569,4.226,0;4.5121,6.7989,0;5.3887,.7196,0;4.3128,2.0769,0;0,3.0104,0;1.7076,3.1083,0;0,-.5,0;1.8669,6.5967,0;-1.3001,.2469,0;.5657,5.8505,0;1.3001,.2469,0;3.1638,5.8428,0;-1.3012,1.7514,0;.5613,4.3505,0;5.2352,2.842,0;5.7529,4.343,0;2.5316,1.895,0;3.3071,1.9508,0;3.9859,.0746,0;3.3647,.8583,0;3.2835,.1559,0;5.503,6.2811,0;5.5209,7.2809,0;6.0119,6.772,0;4.0301,7.8077,0;5.0299,7.7898,0;4.539,8.2987,0;3.9943,5.808,0;4.9941,5.7901,0;4.0122,6.8079,0;

Duplicates CHEMBL101655_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p7.sdf

Formula	C₂₃H₂₄FN₂O₂S
MW	411.51
InChIKey	PMZVFIAIEGCOIL-KWTNLGACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	3.7121
PSA	60.97
MR	114.42
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.50448
PM7_Total_Energy_ev	-4747.27565
PM7_Electronic_Energy_ev	-42266.56044
PM7_Dipole_Debye	18.24491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.309
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	384.48
PM7_COSMO_Volue_cubic_ang	496.5
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	11.309
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-7.5745
PM7_Electronigativity_ev	7.5745
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	7.681490192796894
OPENEYE_Name	[(6~{R},7~{R})-7-acetoxy-6-(2-fluorophenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-10-yl]methyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)C2C(c3ccc(n3-c4ccccc4S2)C[NH+](C)C)OC(=O)C)F
Canonical_SMILES	CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3C[NH+](C)C)cccc2)c1ccccc1F
InChI	1/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3/p+1/fC23H24FN2O2S/h25H/q+1
InChI_3D	1S/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3/p+1/t22-,23-/m1/s1
AuxInfo	1/1/N:20,21,22,1,3,2,4,5,7,6,8,10,9,23,17,16,11,13,12,15,14,19,18,28,25,24,26,27,29/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;d5;d6;d7s11;d8s12;d9;d10;;s11;s15s18;s17;;;s16;s12s15s16;s21s22s23;d17;s17s19;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:;1.8655,6.0967,0;-.8675,.4975,0;.998,5.5992,0;.8675,.4975,0;2.73,5.5941,0;-.8675,1.5027,0;.995,4.5992,0;4.9486,3.2517,0;5.2746,4.197,0;.8675,1.5027,0;2.7271,4.5941,0;0,2.0104,0;1.8596,4.0967,0;3.9488,3.2696,0;4.4763,4.7992,0;4.459,1.0877,0;2.3856,2.3732,0;3.383,2.445,0;3.6753,.4665,0;5.5119,6.781,0;4.53,7.7987,0;4.4942,5.7991,0;3.6569,4.226,0;4.5121,6.7989,0;5.3887,.7196,0;4.3128,2.0769,0;0,3.0104,0;1.7076,3.1083,0;0,-.5,0;1.8669,6.5967,0;-1.3001,.2469,0;.5657,5.8505,0;1.3001,.2469,0;3.1638,5.8428,0;-1.3012,1.7514,0;.5613,4.3505,0;5.2352,2.842,0;5.7529,4.343,0;2.5316,1.895,0;3.3071,1.9508,0;3.9859,.0746,0;3.3647,.8583,0;3.2835,.1559,0;5.503,6.2811,0;5.5209,7.2809,0;6.0119,6.772,0;4.0301,7.8077,0;5.0299,7.7898,0;4.539,8.2987,0;3.9943,5.808,0;4.9941,5.7901,0;4.0122,6.8079,0;
Duplicates	CHEMBL101655_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p7.sdf