CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192732_s0_p7_t0 (2535155)

Formula C₂₇H₃₁FN₃O₅S

MW 528.62

InChIKey PHYIZKVHYXNHDW-RSYDWIDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.58

logP 5.4019

PSA 117.77

MR 147.093

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.02867

PM7_Total_Energy_ev -6404.67003

PM7_Electronic_Energy_ev -62055.24151

PM7_Dipole_Debye 15.3642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.874

PM7_LUMO_Energy_ev -4.541

PM7_COSMO_Area_square_ang 493.18

PM7_COSMO_Volue_cubic_ang 620.82

PM7_Electron_Affinity_ev 4.541

PM7_Ionization_Energy_ev 11.874

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -8.2075

PM7_Electronigativity_ev 8.2075

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 9.186288865402974

OPENEYE_Name (3~{a}~{S},7~{a}~{R})-~{N}-ethyl-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethyl-phenoxy)phenyl]-6-methyl-7-oxo-3~{a},7~{a}-dihydro-1~{H}-pyrrolo[2,3-c]pyridin-1-ium-2-carboxamide

SMILES c1cc(cc(c1Oc2c(cc(cc2C)F)C)C3=CN(C(=O)C4C3C=C([NH2+]4)C(=O)NCC)C)S(=O)(=O)CC

Canonical_SMILES CCNC(=O)C1=C[C@@H]2[C@@H]([NH2+]1)C(=O)N(C=C2c1cc(ccc1Oc1c(C)cc(cc1C)F)S(=O)(=O)CC)C

InChI 1/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-14,20,24,30H,6-7H2,1-5H3,(H,29,32)/p+1/fC27H31FN3O5S/h29-30H/q+1

InChI_3D 1S/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-14,20,24,30H,6-7H2,1-5H3,(H,29,32)/p+1/t20-,24+/m0/s1

AuxInfo 1/1/N:23,24,21,22,25,26,27,2,1,4,5,3,13,14,7,8,11,12,6,19,15,16,9,20,10,18,17,36,30,28,29,32,31,33,34,35,37/E:(3,4)(10,11)(15,16)(34,35)/F:m/E:m/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1d6;s7d8;s4d5;s2d3;;;s6d14;d13;;s16;s13s15;s17s19;s7;s8;;;;s23;s24;s16s20;s14s17s25;s18s26;d17;d18;;;s9s10;s11;s12s27d33d34;s1;s2;s3;s4;s5;s13;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s28;/rC:-.0031,-2.9987,0;.8664,-3.5031,0;1.737,-2.0023,0;-3.8999,-3.4935,0;-4.7644,-1.9892,0;.8674,-1.4979,0;-3.0284,-2.9926,0;-3.8928,-1.4883,0;.0018,-1.9987,0;-3.0293,-1.9926,0;-4.7723,-2.9943,0;1.7409,-3.0074,0;2.6938,-.3126,0;;.868,-.4979,0;3.2858,.5022,0;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;-2.1626,-3.4931,0;-3.8894,-.4883,0;6.7857,1.3684,0;4.3359,-4.5126,0;-.8675,1.5033,0;5.7857,1.3684,0;3.4709,-4.0109,0;2.6938,1.3168,0;0,1.0058,0;4.7857,1.3683,0;.868,2.5137,0;4.7859,-.3637,0;2.1041,-4.3741,0;3.1076,-2.6441,0;-1.512,-1.1206,0;-5.6394,-3.4925,0;2.6059,-3.5091,0;-.437,-3.2472,0;.8639,-4.003,0;2.1697,-1.7518,0;-3.8994,-3.9935,0;-5.1961,-1.737,0;2.8483,-.7881,0;-.4327,-.2506,0;1.7873,-.4987,0;1.3023,.7571,0;-2.4129,-3.926,0;-1.9124,-3.0602,0;-1.7298,-3.7433,0;-4.3894,-.4866,0;-3.3894,-.49,0;-3.8876,.0117,0;6.7858,.8684,0;6.7857,1.8684,0;7.2857,1.3685,0;4.5868,-4.0801,0;4.085,-4.9451,0;4.7684,-4.7635,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;5.7858,.8684,0;5.7857,1.8684,0;3.22,-4.4434,0;3.7218,-3.5784,0;2.4905,1.7736,0;4.5357,1.8013,0;3.1268,1.5668,0;

Duplicates CHEMBL5192732_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p7_t0.sdf

Formula	C₂₇H₃₁FN₃O₅S
MW	528.62
InChIKey	PHYIZKVHYXNHDW-RSYDWIDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.58
logP	5.4019
PSA	117.77
MR	147.093
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.02867
PM7_Total_Energy_ev	-6404.67003
PM7_Electronic_Energy_ev	-62055.24151
PM7_Dipole_Debye	15.3642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.874
PM7_LUMO_Energy_ev	-4.541
PM7_COSMO_Area_square_ang	493.18
PM7_COSMO_Volue_cubic_ang	620.82
PM7_Electron_Affinity_ev	4.541
PM7_Ionization_Energy_ev	11.874
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-8.2075
PM7_Electronigativity_ev	8.2075
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	9.186288865402974
OPENEYE_Name	(3~{a}~{S},7~{a}~{R})-~{N}-ethyl-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethyl-phenoxy)phenyl]-6-methyl-7-oxo-3~{a},7~{a}-dihydro-1~{H}-pyrrolo[2,3-c]pyridin-1-ium-2-carboxamide
SMILES	c1cc(cc(c1Oc2c(cc(cc2C)F)C)C3=CN(C(=O)C4C3C=C([NH2+]4)C(=O)NCC)C)S(=O)(=O)CC
Canonical_SMILES	CCNC(=O)C1=C[C@@H]2[C@@H]([NH2+]1)C(=O)N(C=C2c1cc(ccc1Oc1c(C)cc(cc1C)F)S(=O)(=O)CC)C
InChI	1/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-14,20,24,30H,6-7H2,1-5H3,(H,29,32)/p+1/fC27H31FN3O5S/h29-30H/q+1
InChI_3D	1S/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-14,20,24,30H,6-7H2,1-5H3,(H,29,32)/p+1/t20-,24+/m0/s1
AuxInfo	1/1/N:23,24,21,22,25,26,27,2,1,4,5,3,13,14,7,8,11,12,6,19,15,16,9,20,10,18,17,36,30,28,29,32,31,33,34,35,37/E:(3,4)(10,11)(15,16)(34,35)/F:m/E:m/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1d6;s7d8;s4d5;s2d3;;;s6d14;d13;;s16;s13s15;s17s19;s7;s8;;;;s23;s24;s16s20;s14s17s25;s18s26;d17;d18;;;s9s10;s11;s12s27d33d34;s1;s2;s3;s4;s5;s13;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s28;/rC:-.0031,-2.9987,0;.8664,-3.5031,0;1.737,-2.0023,0;-3.8999,-3.4935,0;-4.7644,-1.9892,0;.8674,-1.4979,0;-3.0284,-2.9926,0;-3.8928,-1.4883,0;.0018,-1.9987,0;-3.0293,-1.9926,0;-4.7723,-2.9943,0;1.7409,-3.0074,0;2.6938,-.3126,0;;.868,-.4979,0;3.2858,.5022,0;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;-2.1626,-3.4931,0;-3.8894,-.4883,0;6.7857,1.3684,0;4.3359,-4.5126,0;-.8675,1.5033,0;5.7857,1.3684,0;3.4709,-4.0109,0;2.6938,1.3168,0;0,1.0058,0;4.7857,1.3683,0;.868,2.5137,0;4.7859,-.3637,0;2.1041,-4.3741,0;3.1076,-2.6441,0;-1.512,-1.1206,0;-5.6394,-3.4925,0;2.6059,-3.5091,0;-.437,-3.2472,0;.8639,-4.003,0;2.1697,-1.7518,0;-3.8994,-3.9935,0;-5.1961,-1.737,0;2.8483,-.7881,0;-.4327,-.2506,0;1.7873,-.4987,0;1.3023,.7571,0;-2.4129,-3.926,0;-1.9124,-3.0602,0;-1.7298,-3.7433,0;-4.3894,-.4866,0;-3.3894,-.49,0;-3.8876,.0117,0;6.7858,.8684,0;6.7857,1.8684,0;7.2857,1.3685,0;4.5868,-4.0801,0;4.085,-4.9451,0;4.7684,-4.7635,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;5.7858,.8684,0;5.7857,1.8684,0;3.22,-4.4434,0;3.7218,-3.5784,0;2.4905,1.7736,0;4.5357,1.8013,0;3.1268,1.5668,0;
Duplicates	CHEMBL5192732_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p7_t0.sdf