CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199856_p7 (2542851)

Formula C₃₇H₇₁N₆O₈

MW 728

InChIKey LGPYUWUNCXGCOG-PXJKYRSUNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 122

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 122

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.46

logP 2.3635

PSA 171.05

MR 204.024

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.33748

PM7_Total_Energy_ev -8977.82745

PM7_Electronic_Energy_ev -121670.96485

PM7_Dipole_Debye 28.60776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 665.13

PM7_COSMO_Volue_cubic_ang 993.77

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 6.723

PM7_Global_Hardness_ev 3.3615

PM7_Global_Softness_ev 0.29748624126134166

PM7_Chemical_Potential_ev -7.0325

PM7_Electronigativity_ev 7.0325

PM7_Back_Donation_Energy_ev -0.840375

PM7_Electrophilicity_ev 7.356248140710992

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium

SMILES C(=O)(CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)N1CCCC1C(C(C(=O)NC(C(=O)NO)CC(C)C)C)OC

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)NO)CC(C)C)C)OC)OC)C

InChI 1/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/p+1/fC37H71N6O8/h38-41H/q+1

InChI_3D 1S/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/p+1/t24-,25+,26-,27-,28+,30-,31-,32-,33+/m0/s1

AuxInfo 1/1/N:10,12,13,16,17,14,15,18,11,20,21,19,23,22,25,6,7,8,26,24,32,34,33,35,27,29,9,37,1,30,28,36,31,2,4,3,5,39,40,41,43,42,38,44,45,47,46,48,49,51,50/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;;;;;;;;;;;;;;;s1;s10;;s2s11;s3;s4s26;s5;s9s27;s12s13s26;s14s15s28;s16s17s30;s18s25;s35;s24s36;s1s8s9;s2s29;s3s30;s4;s5s19s36;s20s21s28;d1;d2;d3;d4;d5;s41;s22s31;s23s37;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s39;s40;s41;s49;s43;/rC:.4993,2.5426,0;4.7364,-.5794,0;-5.8305,2.3009,0;6.6649,-2.3908,0;-3.5998,3.1703,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9705,6.2709,0;4.2319,.7417,0;4.0226,-3.3998,0;4.5271,-4.721,0;-8.0627,2.4314,0;-7.6946,1.066,0;-3.7303,.9381,0;-5.0958,.5699,0;-3.8347,5.036,0;-2.0984,2.3066,0;-7.0654,4.165,0;-5.6999,4.5331,0;2.0941,-1.5884,0;-.237,5.2735,0;-.3675,3.0413,0;-2.4692,5.4041,0;5.3438,-2.8953,0;3.8236,-.1711,0;-6.6973,2.7995,0;5.7521,-1.9824,0;-4.0984,2.3035,0;2.9108,.2372,0;4.9354,-3.8081,0;-7.196,1.9328,0;-4.5971,1.4367,0;-2.9679,4.5373,0;-2.1011,4.0386,0;-1.2343,3.54,0;.5008,1.5426,0;4.8392,-1.5741,0;-4.9652,2.8022,0;7.4749,-1.8044,0;-2.5998,3.1718,0;-6.1986,3.6663,0;1.3645,3.0439,0;5.5465,.007,0;-5.829,1.3009,0;6.7677,-3.3855,0;-4.1011,4.0356,0;8.3878,-2.2127,0;2.5024,-.6756,0;-.7356,4.4067,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.5371,6.0215,0;-2.4039,6.5202,0;-1.7212,6.7043,0;4.6883,.5376,0;3.7755,.9459,0;4.4361,1.1982,0;3.8184,-3.8562,0;4.2268,-2.9434,0;3.5662,-3.1956,0;4.0707,-4.5168,0;4.9835,-4.9251,0;4.3229,-5.1774,0;-7.8134,2.8648,0;-8.3121,1.998,0;-8.4961,2.6808,0;-8.128,1.3153,0;-7.2612,.8166,0;-7.944,.6326,0;-3.9797,.5047,0;-3.481,1.3714,0;-3.2969,.6887,0;-4.6624,.3206,0;-5.5292,.8193,0;-5.3451,.1365,0;-3.5853,5.4694,0;-4.084,4.6026,0;-4.2681,5.2853,0;-1.6658,2.5572,0;-2.5311,2.0559,0;-1.8478,1.8739,0;-7.3147,3.7316,0;-6.8161,4.5984,0;-7.4988,4.4143,0;-6.1333,4.7825,0;-5.2665,4.2838,0;-5.4506,4.9665,0;2.5505,-1.7926,0;1.6377,-1.3843,0;1.89,-2.0449,0;.1964,5.0242,0;-.6703,5.5229,0;.0124,5.7069,0;-.1182,3.4747,0;-.6169,2.6079,0;-2.0358,5.1548,0;-2.9026,5.6534,0;4.8873,-2.6911,0;5.8002,-3.0994,0;3.6194,-.6275,0;-7.1307,3.0489,0;5.9562,-1.526,0;-3.6651,2.0542,0;3.1149,.6937,0;5.3918,-4.0123,0;-6.7626,1.6834,0;-5.0305,1.6861,0;-3.2172,4.1039,0;-1.8518,4.472,0;-1.4836,3.1066,0;4.4342,-1.8673,0;-4.966,3.3022,0;7.4235,-1.307,0;8.7928,-1.9195,0;-5.7652,3.417,0;

Duplicates CHEMBL5199856_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p7.sdf

Formula	C₃₇H₇₁N₆O₈
MW	728
InChIKey	LGPYUWUNCXGCOG-PXJKYRSUNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	122
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	122
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.46
logP	2.3635
PSA	171.05
MR	204.024
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.33748
PM7_Total_Energy_ev	-8977.82745
PM7_Electronic_Energy_ev	-121670.96485
PM7_Dipole_Debye	28.60776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	665.13
PM7_COSMO_Volue_cubic_ang	993.77
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	6.723
PM7_Global_Hardness_ev	3.3615
PM7_Global_Softness_ev	0.29748624126134166
PM7_Chemical_Potential_ev	-7.0325
PM7_Electronigativity_ev	7.0325
PM7_Back_Donation_Energy_ev	-0.840375
PM7_Electrophilicity_ev	7.356248140710992
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILES	C(=O)(CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)N1CCCC1C(C(C(=O)NC(C(=O)NO)CC(C)C)C)OC
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)NO)CC(C)C)C)OC)OC)C
InChI	1/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/p+1/fC37H71N6O8/h38-41H/q+1
InChI_3D	1S/C37H70N6O8/c1-15-24(8)32(42(12)37(48)30(22(4)5)39-36(47)31(23(6)7)41(10)11)28(50-13)20-29(44)43-18-16-17-27(43)33(51-14)25(9)34(45)38-26(19-21(2)3)35(46)40-49/h21-28,30-33,49H,15-20H2,1-14H3,(H,38,45)(H,39,47)(H,40,46)/p+1/t24-,25+,26-,27-,28+,30-,31-,32-,33+/m0/s1
AuxInfo	1/1/N:10,12,13,16,17,14,15,18,11,20,21,19,23,22,25,6,7,8,26,24,32,34,33,35,27,29,9,37,1,30,28,36,31,2,4,3,5,39,40,41,43,42,38,44,45,47,46,48,49,51,50/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;;;;;;;;;;;;;;;s1;s10;;s2s11;s3;s4s26;s5;s9s27;s12s13s26;s14s15s28;s16s17s30;s18s25;s35;s24s36;s1s8s9;s2s29;s3s30;s4;s5s19s36;s20s21s28;d1;d2;d3;d4;d5;s41;s22s31;s23s37;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s39;s40;s41;s49;s43;/rC:.4993,2.5426,0;4.7364,-.5794,0;-5.8305,2.3009,0;6.6649,-2.3908,0;-3.5998,3.1703,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9705,6.2709,0;4.2319,.7417,0;4.0226,-3.3998,0;4.5271,-4.721,0;-8.0627,2.4314,0;-7.6946,1.066,0;-3.7303,.9381,0;-5.0958,.5699,0;-3.8347,5.036,0;-2.0984,2.3066,0;-7.0654,4.165,0;-5.6999,4.5331,0;2.0941,-1.5884,0;-.237,5.2735,0;-.3675,3.0413,0;-2.4692,5.4041,0;5.3438,-2.8953,0;3.8236,-.1711,0;-6.6973,2.7995,0;5.7521,-1.9824,0;-4.0984,2.3035,0;2.9108,.2372,0;4.9354,-3.8081,0;-7.196,1.9328,0;-4.5971,1.4367,0;-2.9679,4.5373,0;-2.1011,4.0386,0;-1.2343,3.54,0;.5008,1.5426,0;4.8392,-1.5741,0;-4.9652,2.8022,0;7.4749,-1.8044,0;-2.5998,3.1718,0;-6.1986,3.6663,0;1.3645,3.0439,0;5.5465,.007,0;-5.829,1.3009,0;6.7677,-3.3855,0;-4.1011,4.0356,0;8.3878,-2.2127,0;2.5024,-.6756,0;-.7356,4.4067,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.5371,6.0215,0;-2.4039,6.5202,0;-1.7212,6.7043,0;4.6883,.5376,0;3.7755,.9459,0;4.4361,1.1982,0;3.8184,-3.8562,0;4.2268,-2.9434,0;3.5662,-3.1956,0;4.0707,-4.5168,0;4.9835,-4.9251,0;4.3229,-5.1774,0;-7.8134,2.8648,0;-8.3121,1.998,0;-8.4961,2.6808,0;-8.128,1.3153,0;-7.2612,.8166,0;-7.944,.6326,0;-3.9797,.5047,0;-3.481,1.3714,0;-3.2969,.6887,0;-4.6624,.3206,0;-5.5292,.8193,0;-5.3451,.1365,0;-3.5853,5.4694,0;-4.084,4.6026,0;-4.2681,5.2853,0;-1.6658,2.5572,0;-2.5311,2.0559,0;-1.8478,1.8739,0;-7.3147,3.7316,0;-6.8161,4.5984,0;-7.4988,4.4143,0;-6.1333,4.7825,0;-5.2665,4.2838,0;-5.4506,4.9665,0;2.5505,-1.7926,0;1.6377,-1.3843,0;1.89,-2.0449,0;.1964,5.0242,0;-.6703,5.5229,0;.0124,5.7069,0;-.1182,3.4747,0;-.6169,2.6079,0;-2.0358,5.1548,0;-2.9026,5.6534,0;4.8873,-2.6911,0;5.8002,-3.0994,0;3.6194,-.6275,0;-7.1307,3.0489,0;5.9562,-1.526,0;-3.6651,2.0542,0;3.1149,.6937,0;5.3918,-4.0123,0;-6.7626,1.6834,0;-5.0305,1.6861,0;-3.2172,4.1039,0;-1.8518,4.472,0;-1.4836,3.1066,0;4.4342,-1.8673,0;-4.966,3.3022,0;7.4235,-1.307,0;8.7928,-1.9195,0;-5.7652,3.417,0;
Duplicates	CHEMBL5199856_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199856_p7.sdf