CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101871_p7 (2013)

Formula C₂₅H₂₂FN₃O₆

MW 479.47

InChIKey CKDNHQVHGHKQIG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 2.0142

PSA 124.56

MR 129.243

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.31939

PM7_Total_Energy_ev -6157.04829

PM7_Electronic_Energy_ev -54535.20709

PM7_Dipole_Debye 52.05945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.614

PM7_LUMO_Energy_ev -2.448

PM7_COSMO_Area_square_ang 438.67

PM7_COSMO_Volue_cubic_ang 521.84

PM7_Electron_Affinity_ev 2.448

PM7_Ionization_Energy_ev 6.614

PM7_Energy_Gap_ev 4.166

PM7_Global_Hardness_ev 2.083

PM7_Global_Softness_ev 0.4800768122899664

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -0.52075

PM7_Electrophilicity_ev 4.9279791166586655

OPENEYE_Name (5~{R})-13-[(3~{S})-3-azaniumylpyrrolidin-1-yl]-14-fluoro-5-[(2~{R})-2-methyloxiran-2-yl]-17-oxo-4,11-dioxa-1-azapentacyclo[10.7.1.0^{2,10}.0^{3,7}.0^{16,20}]icosa-2(10),3(7),8,12(20),13,15,18-heptaene-18-carboxylate

SMILES c1cc2c(c3c1CC(O3)C4(CO4)C)-n5c6c(cc(c(c6O2)N7CCC(C7)[NH3+])F)c(=O)c(c5)C(=O)[O-]

Canonical_SMILES OC(=O)c1cn2c3c(ccc4c3O[C@H](C4)[C@@]3(C)CO3)oc3c2c(c1=O)cc(c3N1CC[C@@H](C1)[NH3+])F

InChI 1/C25H22FN3O6/c1-25(10-33-25)17-6-11-2-3-16-20(22(11)35-17)29-9-14(24(31)32)21(30)13-7-15(26)19(23(34-16)18(13)29)28-5-4-12(27)8-28/h2-3,7,9,12,17H,4-6,8,10,27H2,1H3,(H,31,32)/f/h27H

InChI_3D 1S/C25H22FN3O6/c1-25(10-33-25)17-6-11-2-3-16-20(22(11)35-17)29-9-14(24(31)32)21(30)13-7-15(26)19(23(34-16)18(13)29)28-5-4-12(27)8-28/h2-3,7,9,12,17H,4-6,8,10,27H2,1H3,(H,31,32)/p+1/t12-,17+,25+/m0/s1

AuxInfo 1/1/N:25,1,2,18,19,17,3,20,13,21,5,22,4,15,12,9,23,6,8,7,14,10,11,16,24,35,28,27,26,29,30,34,33,31,32/E:(31,32)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s4;;;s2d7;d5s7;d6s8;s3d8;;s4;d13s14;s15;s5;;s18;;;s18s20;s17;s21s23;s24;s6s7s13;s8s19s20;s22;d14;d16;s9s11;s10s23;s21s24;s16;s12;s1;s2;s3;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s28;s28;s28;/rC:-3.8316,3.036,0;-2.9648,2.5373,0;1.363,4.0439,0;.4962,4.5426,0;-3.8331,4.036,0;-.369,4.0413,0;-2.1011,4.0386,0;.4993,2.5426,0;-2.0996,3.0386,0;-2.9679,4.5373,0;-.3675,3.0413,0;1.3645,3.0439,0;-1.2374,5.5399,0;.4947,5.5426,0;-.3721,6.0413,0;-.3736,7.0413,0;-4.5773,4.704,0;;-.3065,.9518,0;1.3133,.9518,0;-3.4375,7.4458,0;1.0015,0,0;-4.172,5.6181,0;-3.9656,6.5966,0;-5.5894,7.2491,0;-1.2358,4.5399,0;.5008,1.5426,0;2.7127,-.3666,0;1.3599,6.0439,0;.4916,7.5426,0;-1.2328,2.54,0;-3.1773,5.5151,0;-2.9642,6.5628,0;-1.2404,7.5399,0;2.2313,2.5452,0;-4.2642,2.7853,0;-2.9641,2.0373,0;1.7956,4.2946,0;-1.6708,5.7893,0;-4.8706,4.299,0;-5.0107,4.9533,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.81,7.7794,0;-3.0445,7.7548,0;.9488,-.4972,0;-4.6477,5.7719,0;-5.7758,6.7851,0;-5.4029,7.713,0;-6.0533,7.4355,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;

Duplicates CHEMBL101871_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101871_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101871_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101871_p7.sdf

Formula	C₂₅H₂₂FN₃O₆
MW	479.47
InChIKey	CKDNHQVHGHKQIG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	2.0142
PSA	124.56
MR	129.243
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.31939
PM7_Total_Energy_ev	-6157.04829
PM7_Electronic_Energy_ev	-54535.20709
PM7_Dipole_Debye	52.05945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.614
PM7_LUMO_Energy_ev	-2.448
PM7_COSMO_Area_square_ang	438.67
PM7_COSMO_Volue_cubic_ang	521.84
PM7_Electron_Affinity_ev	2.448
PM7_Ionization_Energy_ev	6.614
PM7_Energy_Gap_ev	4.166
PM7_Global_Hardness_ev	2.083
PM7_Global_Softness_ev	0.4800768122899664
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-0.52075
PM7_Electrophilicity_ev	4.9279791166586655
OPENEYE_Name	(5~{R})-13-[(3~{S})-3-azaniumylpyrrolidin-1-yl]-14-fluoro-5-[(2~{R})-2-methyloxiran-2-yl]-17-oxo-4,11-dioxa-1-azapentacyclo[10.7.1.0^{2,10}.0^{3,7}.0^{16,20}]icosa-2(10),3(7),8,12(20),13,15,18-heptaene-18-carboxylate
SMILES	c1cc2c(c3c1CC(O3)C4(CO4)C)-n5c6c(cc(c(c6O2)N7CCC(C7)[NH3+])F)c(=O)c(c5)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cn2c3c(ccc4c3O[C@H](C4)[C@@]3(C)CO3)oc3c2c(c1=O)cc(c3N1CC[C@@H](C1)[NH3+])F
InChI	1/C25H22FN3O6/c1-25(10-33-25)17-6-11-2-3-16-20(22(11)35-17)29-9-14(24(31)32)21(30)13-7-15(26)19(23(34-16)18(13)29)28-5-4-12(27)8-28/h2-3,7,9,12,17H,4-6,8,10,27H2,1H3,(H,31,32)/f/h27H
InChI_3D	1S/C25H22FN3O6/c1-25(10-33-25)17-6-11-2-3-16-20(22(11)35-17)29-9-14(24(31)32)21(30)13-7-15(26)19(23(34-16)18(13)29)28-5-4-12(27)8-28/h2-3,7,9,12,17H,4-6,8,10,27H2,1H3,(H,31,32)/p+1/t12-,17+,25+/m0/s1
AuxInfo	1/1/N:25,1,2,18,19,17,3,20,13,21,5,22,4,15,12,9,23,6,8,7,14,10,11,16,24,35,28,27,26,29,30,34,33,31,32/E:(31,32)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s4;;;s2d7;d5s7;d6s8;s3d8;;s4;d13s14;s15;s5;;s18;;;s18s20;s17;s21s23;s24;s6s7s13;s8s19s20;s22;d14;d16;s9s11;s10s23;s21s24;s16;s12;s1;s2;s3;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s28;s28;s28;/rC:-3.8316,3.036,0;-2.9648,2.5373,0;1.363,4.0439,0;.4962,4.5426,0;-3.8331,4.036,0;-.369,4.0413,0;-2.1011,4.0386,0;.4993,2.5426,0;-2.0996,3.0386,0;-2.9679,4.5373,0;-.3675,3.0413,0;1.3645,3.0439,0;-1.2374,5.5399,0;.4947,5.5426,0;-.3721,6.0413,0;-.3736,7.0413,0;-4.5773,4.704,0;;-.3065,.9518,0;1.3133,.9518,0;-3.4375,7.4458,0;1.0015,0,0;-4.172,5.6181,0;-3.9656,6.5966,0;-5.5894,7.2491,0;-1.2358,4.5399,0;.5008,1.5426,0;2.7127,-.3666,0;1.3599,6.0439,0;.4916,7.5426,0;-1.2328,2.54,0;-3.1773,5.5151,0;-2.9642,6.5628,0;-1.2404,7.5399,0;2.2313,2.5452,0;-4.2642,2.7853,0;-2.9641,2.0373,0;1.7956,4.2946,0;-1.6708,5.7893,0;-4.8706,4.299,0;-5.0107,4.9533,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.81,7.7794,0;-3.0445,7.7548,0;.9488,-.4972,0;-4.6477,5.7719,0;-5.7758,6.7851,0;-5.4029,7.713,0;-6.0533,7.4355,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;
Duplicates	CHEMBL101871_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101871_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101871_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101871_p7.sdf