CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111277_p7 (12269)

Formula C₂₉H₃₉FN₂O₇S

MW 578.7

InChIKey JVWVTPZZEHLARL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.53

logP 5.8692

PSA 115.19

MR 154.998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.16668

PM7_Total_Energy_ev -7167.86495

PM7_Electronic_Energy_ev -72976.73968

PM7_Dipole_Debye 18.50816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 556.27

PM7_COSMO_Volue_cubic_ang 682.44

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 2.7043344984389845

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(c(c4)F)OC)CCN(CCC)S(=O)(=O)CCCCC)OCO2

Canonical_SMILES CCCN(S(=O)(=O)CCCCC)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/f/h31H

InChI_3D 1S/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/p+1/t22-,27-,28+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,1,2,4,3,27,26,28,29,6,5,14,15,7,8,16,12,11,9,10,18,17,13,39,30,31,32,37,33,34,38,35,36,40/E:(33,34)(35,36)/F:m/E:m/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;;s19;s20;s22;s24;;s23;s26;s25;s14s17s26;s27s28;d13;;;s9s15;s10s15;s13;s11s21;s12;s29s31d33d34;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3851,.3868,0;1.6921,3.3337,0;-3.3701,.1838,0;2.1892,4.2014,0;-2.0246,-1.3116,0;3.1951,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.1944,4.2018,0;3.7025,3.3345,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-7.8806,3.0638,0;-1.0936,7.1791,0;3.1887,5.9338,0;-6.9029,3.2738,0;-1.4006,6.2274,0;-5.9253,3.4838,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6915,5.0695,0;4.7025,3.3349,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1921,3.3335,0;-3.7046,.5555,0;1.9384,4.634,0;-1.69,-1.6831,0;3.444,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-7.9857,3.5526,0;-7.7756,2.5749,0;-8.3695,2.9587,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7565,5.6824,0;3.6208,6.1853,0;2.9372,6.366,0;-7.008,3.7626,0;-6.7979,2.7849,0;-.9247,6.0739,0;-1.8764,6.3809,0;-6.0303,3.9727,0;-5.8202,2.995,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;

Duplicates CHEMBL111277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p7.sdf

Formula	C₂₉H₃₉FN₂O₇S
MW	578.7
InChIKey	JVWVTPZZEHLARL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.53
logP	5.8692
PSA	115.19
MR	154.998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.16668
PM7_Total_Energy_ev	-7167.86495
PM7_Electronic_Energy_ev	-72976.73968
PM7_Dipole_Debye	18.50816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	556.27
PM7_COSMO_Volue_cubic_ang	682.44
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	2.7043344984389845
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(c(c4)F)OC)CCN(CCC)S(=O)(=O)CCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCC)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/f/h31H
InChI_3D	1S/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/p+1/t22-,27-,28+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,1,2,4,3,27,26,28,29,6,5,14,15,7,8,16,12,11,9,10,18,17,13,39,30,31,32,37,33,34,38,35,36,40/E:(33,34)(35,36)/F:m/E:m/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;;s19;s20;s22;s24;;s23;s26;s25;s14s17s26;s27s28;d13;;;s9s15;s10s15;s13;s11s21;s12;s29s31d33d34;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3851,.3868,0;1.6921,3.3337,0;-3.3701,.1838,0;2.1892,4.2014,0;-2.0246,-1.3116,0;3.1951,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.1944,4.2018,0;3.7025,3.3345,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-7.8806,3.0638,0;-1.0936,7.1791,0;3.1887,5.9338,0;-6.9029,3.2738,0;-1.4006,6.2274,0;-5.9253,3.4838,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6915,5.0695,0;4.7025,3.3349,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1921,3.3335,0;-3.7046,.5555,0;1.9384,4.634,0;-1.69,-1.6831,0;3.444,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-7.9857,3.5526,0;-7.7756,2.5749,0;-8.3695,2.9587,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7565,5.6824,0;3.6208,6.1853,0;2.9372,6.366,0;-7.008,3.7626,0;-6.7979,2.7849,0;-.9247,6.0739,0;-1.8764,6.3809,0;-6.0303,3.9727,0;-5.8202,2.995,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;
Duplicates	CHEMBL111277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p7.sdf