CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188884_p7 (2530896)

Formula C₃₉H₆₄FN₅O₈

MW 749.96

InChIKey UWYWPSVQGSBBGJ-MIGJMIKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.8

logP 2.9362

PSA 171.19

MR 207.188

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.10319

PM7_Total_Energy_ev -9412.80565

PM7_Electronic_Energy_ev -126118.96153

PM7_Dipole_Debye 32.20204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.946

PM7_LUMO_Energy_ev -1.923

PM7_COSMO_Area_square_ang 649.46

PM7_COSMO_Volue_cubic_ang 977.75

PM7_Electron_Affinity_ev 1.923

PM7_Ionization_Energy_ev 6.946

PM7_Energy_Gap_ev 5.023

PM7_Global_Hardness_ev 2.5115

PM7_Global_Softness_ev 0.3981684252438782

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -0.627875

PM7_Electrophilicity_ev 3.9149492832968344

OPENEYE_Name (2~{S})-3-(2-fluorophenyl)-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylammonio)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]propanoate

SMILES c1ccc(c(c1)CC(C(=O)[O-])NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH2+]C)C)OC)OC)F

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1F)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C

InChI 1/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)21-31(46)45-19-15-18-29(45)35(53-11)25(7)36(47)42-28(39(50)51)20-26-16-13-14-17-27(26)40/h13-14,16-17,22-25,28-30,32-35,41H,12,15,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/f/h41-43H

InChI_3D 1S/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)21-31(46)45-19-15-18-29(45)35(53-11)25(7)36(47)42-28(39(50)51)20-26-16-13-14-17-27(26)40/h13-14,16-17,22-25,28-30,32-35,41H,12,15,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/p+1/t24-,25+,28-,29-,30+,32-,33-,34-,35+/m0/s1

AuxInfo 1/1/N:16,18,19,20,21,22,17,23,24,26,25,29,1,2,12,3,4,13,14,27,28,35,36,37,30,5,6,33,15,39,7,31,32,38,34,8,9,10,11,53,43,42,41,44,40,45,46,47,48,49,50,52,51/E:(2,3)(4,5)(50,51)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;;;;;;;;;;;;s5;s7;s16;s8s17;s9;s10;s11s27;s15s30;s18s19s31;s20s21s32;s22s29;s37;s28s38;s7s14s15;s9s32;s8s33;s23s31;s10s24s38;d7;d8;d9;d10;d11;s11;s25s34;s26s39;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s43;/rC:-3.0312,4.9243,0;-3.036,5.9243,0;-2.1657,4.4234,0;-2.1664,6.4286,0;-1.2961,4.9277,0;-1.2921,5.9328,0;.4981,3.2926,0;1.4496,3.1837,0;3.4537,8.8952,0;3.0913,6.5286,0;-.7833,2.3201,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.6897,6.3005,0;2.8161,3.5483,0;5.6855,9.0326,0;6.0494,10.3992,0;1.2234,7.7578,0;1.5873,9.1244,0;4.4605,4.4326,0;3.3163,11.127,0;1.5926,5.6603,0;3.5452,.8154,0;3.2313,2.5647,0;.2185,4.051,0;1.3634,3.7939,0;4.8244,5.7992,0;2.3151,2.6828,0;4.3189,9.3965,0;2.5899,7.3939,0;-.2824,3.1856,0;1.8142,1.8173,0;5.1842,9.8978,0;2.0886,8.2591,0;3.9592,5.2979,0;3.0939,4.7966,0;2.2286,4.2952,0;.5008,1.5426,0;3.4552,7.8952,0;.5831,2.6846,0;3.8176,10.2618,0;2.5926,5.6618,0;-.3687,3.7913,0;1.4507,4.1837,0;2.5869,9.3939,0;4.0913,6.5301,0;-.2842,1.4535,0;-1.7833,2.3211,0;2.6797,1.3164,0;2.73,3.43,0;-.427,6.4344,0;-3.4638,4.6735,0;-3.4698,6.1729,0;-2.1655,3.9234,0;-2.1688,6.9286,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.9403,5.8679,0;5.439,6.7332,0;6.1223,6.5512,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;6.1181,9.2832,0;5.2529,8.7819,0;5.9362,8.6,0;6.3001,9.9665,0;5.7988,10.8318,0;6.4821,10.6498,0;1.474,7.3252,0;.9727,8.1904,0;.7907,7.5072,0;1.1547,8.8737,0;2.0199,9.3751,0;1.3366,9.557,0;4.0279,4.182,0;4.8931,4.6833,0;4.7112,4,0;3.7489,11.3777,0;2.8836,10.8764,0;3.0656,11.5597,0;1.5918,6.1603,0;1.5933,5.1603,0;1.0926,5.6595,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;2.7987,2.3141,0;3.6639,2.8154,0;3.482,2.1321,0;.6513,3.8006,0;.469,4.4838,0;1.614,3.3613,0;1.1127,4.2266,0;4.5738,6.2318,0;5.0751,5.3666,0;2.7479,2.4323,0;4.5696,8.9639,0;2.1573,7.1432,0;-.7151,3.436,0;1.3815,2.0678,0;4.9335,10.3305,0;2.5212,8.5098,0;3.7085,5.7305,0;3.3446,4.3639,0;1.978,4.7279,0;3.8886,7.6459,0;.5826,2.1846,0;4.2502,10.5124,0;3.385,10.0111,0;

Duplicates CHEMBL5188884_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188884_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188884_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188884_p7.sdf

Formula	C₃₉H₆₄FN₅O₈
MW	749.96
InChIKey	UWYWPSVQGSBBGJ-MIGJMIKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.8
logP	2.9362
PSA	171.19
MR	207.188
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.10319
PM7_Total_Energy_ev	-9412.80565
PM7_Electronic_Energy_ev	-126118.96153
PM7_Dipole_Debye	32.20204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.946
PM7_LUMO_Energy_ev	-1.923
PM7_COSMO_Area_square_ang	649.46
PM7_COSMO_Volue_cubic_ang	977.75
PM7_Electron_Affinity_ev	1.923
PM7_Ionization_Energy_ev	6.946
PM7_Energy_Gap_ev	5.023
PM7_Global_Hardness_ev	2.5115
PM7_Global_Softness_ev	0.3981684252438782
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-0.627875
PM7_Electrophilicity_ev	3.9149492832968344
OPENEYE_Name	(2~{S})-3-(2-fluorophenyl)-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylammonio)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]propanoate
SMILES	c1ccc(c(c1)CC(C(=O)[O-])NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH2+]C)C)OC)OC)F
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1F)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C
InChI	1/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)21-31(46)45-19-15-18-29(45)35(53-11)25(7)36(47)42-28(39(50)51)20-26-16-13-14-17-27(26)40/h13-14,16-17,22-25,28-30,32-35,41H,12,15,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/f/h41-43H
InChI_3D	1S/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)21-31(46)45-19-15-18-29(45)35(53-11)25(7)36(47)42-28(39(50)51)20-26-16-13-14-17-27(26)40/h13-14,16-17,22-25,28-30,32-35,41H,12,15,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/p+1/t24-,25+,28-,29-,30+,32-,33-,34-,35+/m0/s1
AuxInfo	1/1/N:16,18,19,20,21,22,17,23,24,26,25,29,1,2,12,3,4,13,14,27,28,35,36,37,30,5,6,33,15,39,7,31,32,38,34,8,9,10,11,53,43,42,41,44,40,45,46,47,48,49,50,52,51/E:(2,3)(4,5)(50,51)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;;;;;;;;;;;;s5;s7;s16;s8s17;s9;s10;s11s27;s15s30;s18s19s31;s20s21s32;s22s29;s37;s28s38;s7s14s15;s9s32;s8s33;s23s31;s10s24s38;d7;d8;d9;d10;d11;s11;s25s34;s26s39;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s43;/rC:-3.0312,4.9243,0;-3.036,5.9243,0;-2.1657,4.4234,0;-2.1664,6.4286,0;-1.2961,4.9277,0;-1.2921,5.9328,0;.4981,3.2926,0;1.4496,3.1837,0;3.4537,8.8952,0;3.0913,6.5286,0;-.7833,2.3201,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.6897,6.3005,0;2.8161,3.5483,0;5.6855,9.0326,0;6.0494,10.3992,0;1.2234,7.7578,0;1.5873,9.1244,0;4.4605,4.4326,0;3.3163,11.127,0;1.5926,5.6603,0;3.5452,.8154,0;3.2313,2.5647,0;.2185,4.051,0;1.3634,3.7939,0;4.8244,5.7992,0;2.3151,2.6828,0;4.3189,9.3965,0;2.5899,7.3939,0;-.2824,3.1856,0;1.8142,1.8173,0;5.1842,9.8978,0;2.0886,8.2591,0;3.9592,5.2979,0;3.0939,4.7966,0;2.2286,4.2952,0;.5008,1.5426,0;3.4552,7.8952,0;.5831,2.6846,0;3.8176,10.2618,0;2.5926,5.6618,0;-.3687,3.7913,0;1.4507,4.1837,0;2.5869,9.3939,0;4.0913,6.5301,0;-.2842,1.4535,0;-1.7833,2.3211,0;2.6797,1.3164,0;2.73,3.43,0;-.427,6.4344,0;-3.4638,4.6735,0;-3.4698,6.1729,0;-2.1655,3.9234,0;-2.1688,6.9286,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.9403,5.8679,0;5.439,6.7332,0;6.1223,6.5512,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;6.1181,9.2832,0;5.2529,8.7819,0;5.9362,8.6,0;6.3001,9.9665,0;5.7988,10.8318,0;6.4821,10.6498,0;1.474,7.3252,0;.9727,8.1904,0;.7907,7.5072,0;1.1547,8.8737,0;2.0199,9.3751,0;1.3366,9.557,0;4.0279,4.182,0;4.8931,4.6833,0;4.7112,4,0;3.7489,11.3777,0;2.8836,10.8764,0;3.0656,11.5597,0;1.5918,6.1603,0;1.5933,5.1603,0;1.0926,5.6595,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;2.7987,2.3141,0;3.6639,2.8154,0;3.482,2.1321,0;.6513,3.8006,0;.469,4.4838,0;1.614,3.3613,0;1.1127,4.2266,0;4.5738,6.2318,0;5.0751,5.3666,0;2.7479,2.4323,0;4.5696,8.9639,0;2.1573,7.1432,0;-.7151,3.436,0;1.3815,2.0678,0;4.9335,10.3305,0;2.5212,8.5098,0;3.7085,5.7305,0;3.3446,4.3639,0;1.978,4.7279,0;3.8886,7.6459,0;.5826,2.1846,0;4.2502,10.5124,0;3.385,10.0111,0;
Duplicates	CHEMBL5188884_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188884_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188884_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188884_p7.sdf