CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194102_t1 (2536677)

Formula C₃₅H₅₀N₉O₁₂P

MW 819.81

InChIKey SYIWPWKDWXVTLE-ZCDXNSGANA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 109

Number_Heavy_Atoms 57

Number_Rings 3

Number_Bonds 111

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 21

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -2.65

logP 0.7393

PSA 326.87

MR 206.031

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -594.19371

PM7_Total_Energy_ev -10374.70599

PM7_Electronic_Energy_ev -138885.05582

PM7_Dipole_Debye 14.27765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.347

PM7_LUMO_Energy_ev 4.156

PM7_COSMO_Area_square_ang 626.52

PM7_COSMO_Volue_cubic_ang 958.27

PM7_Electron_Affinity_ev -4.156

PM7_Ionization_Energy_ev 3.347

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev 0.4045

PM7_Electronigativity_ev -0.4045

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 0.021807310409169667

OPENEYE_Name [(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{R})-1-acetyl-4-[(~{E})-3-phenylpropylideneamino]oxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] phosphate

SMILES c1ccc(cc1)CCC=NOC2CC(N(C2)C(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)([O-])[O-])CO)Cc3cnc[nH]3)CC(C)C

Canonical_SMILES OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C)O/N=C/CCc1ccccc1)CC(C)C)Cc1[nH]cnc1

InChI 1/C35H52N9O12P/c1-20(2)13-26(41-35(51)29-15-25(17-44(29)22(4)46)55-39-12-8-11-23-9-6-5-7-10-23)32(48)40-27(14-24-16-37-19-38-24)33(49)42-28(18-45)34(50)43-30(31(36)47)21(3)56-57(52,53)54/h5-7,9-10,12,16,19-21,25-30,45H,8,11,13-15,17-18H2,1-4H3,(H2,36,47)(H,37,38)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/p-2/fC35H50N9O12P/h38,40-43H,36H2/q-2

InChI_3D 1S/C35H52N9O12P/c1-20(2)13-26(41-35(51)29-15-25(17-44(29)22(4)46)55-39-12-8-11-23-9-6-5-7-10-23)32(48)40-27(14-24-16-37-19-38-24)33(49)42-28(18-45)34(50)43-30(31(36)47)21(3)56-57(52,53)54/h5-7,9-10,12,16,19-21,25-30,45H,8,11,13-15,17-18H2,1-4H3,(H2,36,47)(H,37,38)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/b39-12+/t21-,25-,26+,27+,28+,29+,30+/m1/s1

AuxInfo 1/1/N:22,23,24,21,1,2,3,27,4,5,25,10,28,26,17,6,18,29,7,34,35,12,8,9,20,32,31,33,19,30,13,15,14,16,11,40,38,36,37,43,41,44,42,39,52,46,47,49,48,50,45,51,53,54,55,56,57/E:(1,2)(6,7)(9,10)(52,53,54)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;;s11s17;s17s18;s12;;;;s8;s9;s10s25;;;s13;s14s26;s15s28;s16s29;s22s23s28;s24s30;s7s9;w10;s6d7;s12s18s19;s13;s11s32;s16s30;s15s31;s14s33;d11;d12;d13;d14;d15;d16;;s29;;;s20s37;s35;d51s53s54s56;s1;s2;s3;s4;s5;s6;s7;s10;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s40;s40;s41;s42;s43;s44;s52;/rC:-8.8977,-10.1963,0;-8.0866,-9.6113,0;-9.8122,-9.7916,0;-8.191,-8.6116,0;-9.9166,-8.7919,0;;1.3131,.9519,0;-9.1066,-8.1968,0;-.3065,.9519,0;-9.4183,-5.213,0;-4.1568,-2.004,0;-4.0523,-5.3312,0;-6.0362,6.3499,0;-3.8734,2.1093,0;-2.5615,.1066,0;-4.7242,4.3472,0;-5.6098,-3.2604,0;-5.7796,-4.8734,0;-4.697,-3.6686,0;-6.2792,-4.0053,0;-3.102,-5.0198,0;-1.2764,-2.413,0;-.0166,-1.7705,0;-3.1826,5.424,0;-9.2105,-7.2022,0;-1.9711,1.492,0;-9.3144,-6.2076,0;-1.9189,-1.1532,0;-5.3415,2.4449,0;-5.085,6.0413,0;-2.9222,1.8007,0;-2.8701,-.8445,0;-5.0329,3.3961,0;-.9678,-1.4619,0;-4.1338,5.7326,0;.5007,1.5426,0;-8.6089,-4.6257,0;1.0014,0,0;-4.7971,-4.6639,0;-6.2445,7.328,0;-3.1788,-1.7957,0;-5.3936,5.0901,0;-3.2309,.8495,0;-4.0817,3.0874,0;-4.8263,-1.2611,0;-4.2578,-6.3099,0;-6.7791,5.6805,0;-4.6163,1.4399,0;-1.5834,.3149,0;-3.7462,4.5555,0;-3.2079,8.5862,0;-5.6502,1.4937,0;-4.4677,7.9436,0;-2.5653,7.3263,0;-7.6956,-5.033,0;-3.8252,6.6838,0;-3.5165,7.635,0;-8.8457,-10.6936,0;-7.6302,-9.8156,0;-10.2164,-10.0858,0;-7.7854,-8.3191,0;-10.3739,-8.5896,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.8749,-5.0093,0;-6.0143,-2.9665,0;-5.3595,-2.8275,0;-5.6252,-5.3489,0;-6.2366,-5.0764,0;-4.2077,-3.7713,0;-6.6138,-3.6338,0;-2.9463,-5.4949,0;-3.2577,-4.5446,0;-2.6269,-4.8641,0;-1.752,-2.2587,0;-.8008,-2.5674,0;-1.4307,-2.8886,0;-.1709,-2.2461,0;.1377,-1.2949,0;.459,-1.9248,0;-3.0283,5.8996,0;-3.337,4.9484,0;-2.707,5.2697,0;-8.7132,-7.1502,0;-9.7078,-7.2541,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-9.8117,-6.2595,0;-8.8171,-6.1556,0;-1.7646,-.6776,0;-2.0733,-1.6288,0;-5.8171,2.5992,0;-4.8659,2.2906,0;-4.9307,6.5169,0;-2.7679,2.2763,0;-3.3457,-.6902,0;-5.5085,3.5504,0;-.8134,-.9863,0;-4.2881,5.2571,0;.4999,2.0426,0;-6.72,7.4823,0;-5.873,7.6627,0;-2.8441,-2.1672,0;-5.8827,4.986,0;-3.7199,.7454,0;-3.7103,3.4221,0;-6.1392,1.3896,0;

Duplicates CHEMBL5194102_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t1.sdf

Formula	C₃₅H₅₀N₉O₁₂P
MW	819.81
InChIKey	SYIWPWKDWXVTLE-ZCDXNSGANA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	109
Number_Heavy_Atoms	57
Number_Rings	3
Number_Bonds	111
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	21
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-2.65
logP	0.7393
PSA	326.87
MR	206.031
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-594.19371
PM7_Total_Energy_ev	-10374.70599
PM7_Electronic_Energy_ev	-138885.05582
PM7_Dipole_Debye	14.27765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.347
PM7_LUMO_Energy_ev	4.156
PM7_COSMO_Area_square_ang	626.52
PM7_COSMO_Volue_cubic_ang	958.27
PM7_Electron_Affinity_ev	-4.156
PM7_Ionization_Energy_ev	3.347
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	0.4045
PM7_Electronigativity_ev	-0.4045
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	0.021807310409169667
OPENEYE_Name	[(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{R})-1-acetyl-4-[(~{E})-3-phenylpropylideneamino]oxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] phosphate
SMILES	c1ccc(cc1)CCC=NOC2CC(N(C2)C(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)([O-])[O-])CO)Cc3cnc[nH]3)CC(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C)O/N=C/CCc1ccccc1)CC(C)C)Cc1[nH]cnc1
InChI	1/C35H52N9O12P/c1-20(2)13-26(41-35(51)29-15-25(17-44(29)22(4)46)55-39-12-8-11-23-9-6-5-7-10-23)32(48)40-27(14-24-16-37-19-38-24)33(49)42-28(18-45)34(50)43-30(31(36)47)21(3)56-57(52,53)54/h5-7,9-10,12,16,19-21,25-30,45H,8,11,13-15,17-18H2,1-4H3,(H2,36,47)(H,37,38)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/p-2/fC35H50N9O12P/h38,40-43H,36H2/q-2
InChI_3D	1S/C35H52N9O12P/c1-20(2)13-26(41-35(51)29-15-25(17-44(29)22(4)46)55-39-12-8-11-23-9-6-5-7-10-23)32(48)40-27(14-24-16-37-19-38-24)33(49)42-28(18-45)34(50)43-30(31(36)47)21(3)56-57(52,53)54/h5-7,9-10,12,16,19-21,25-30,45H,8,11,13-15,17-18H2,1-4H3,(H2,36,47)(H,37,38)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/b39-12+/t21-,25-,26+,27+,28+,29+,30+/m1/s1
AuxInfo	1/1/N:22,23,24,21,1,2,3,27,4,5,25,10,28,26,17,6,18,29,7,34,35,12,8,9,20,32,31,33,19,30,13,15,14,16,11,40,38,36,37,43,41,44,42,39,52,46,47,49,48,50,45,51,53,54,55,56,57/E:(1,2)(6,7)(9,10)(52,53,54)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;;s11s17;s17s18;s12;;;;s8;s9;s10s25;;;s13;s14s26;s15s28;s16s29;s22s23s28;s24s30;s7s9;w10;s6d7;s12s18s19;s13;s11s32;s16s30;s15s31;s14s33;d11;d12;d13;d14;d15;d16;;s29;;;s20s37;s35;d51s53s54s56;s1;s2;s3;s4;s5;s6;s7;s10;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s40;s40;s41;s42;s43;s44;s52;/rC:-8.8977,-10.1963,0;-8.0866,-9.6113,0;-9.8122,-9.7916,0;-8.191,-8.6116,0;-9.9166,-8.7919,0;;1.3131,.9519,0;-9.1066,-8.1968,0;-.3065,.9519,0;-9.4183,-5.213,0;-4.1568,-2.004,0;-4.0523,-5.3312,0;-6.0362,6.3499,0;-3.8734,2.1093,0;-2.5615,.1066,0;-4.7242,4.3472,0;-5.6098,-3.2604,0;-5.7796,-4.8734,0;-4.697,-3.6686,0;-6.2792,-4.0053,0;-3.102,-5.0198,0;-1.2764,-2.413,0;-.0166,-1.7705,0;-3.1826,5.424,0;-9.2105,-7.2022,0;-1.9711,1.492,0;-9.3144,-6.2076,0;-1.9189,-1.1532,0;-5.3415,2.4449,0;-5.085,6.0413,0;-2.9222,1.8007,0;-2.8701,-.8445,0;-5.0329,3.3961,0;-.9678,-1.4619,0;-4.1338,5.7326,0;.5007,1.5426,0;-8.6089,-4.6257,0;1.0014,0,0;-4.7971,-4.6639,0;-6.2445,7.328,0;-3.1788,-1.7957,0;-5.3936,5.0901,0;-3.2309,.8495,0;-4.0817,3.0874,0;-4.8263,-1.2611,0;-4.2578,-6.3099,0;-6.7791,5.6805,0;-4.6163,1.4399,0;-1.5834,.3149,0;-3.7462,4.5555,0;-3.2079,8.5862,0;-5.6502,1.4937,0;-4.4677,7.9436,0;-2.5653,7.3263,0;-7.6956,-5.033,0;-3.8252,6.6838,0;-3.5165,7.635,0;-8.8457,-10.6936,0;-7.6302,-9.8156,0;-10.2164,-10.0858,0;-7.7854,-8.3191,0;-10.3739,-8.5896,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.8749,-5.0093,0;-6.0143,-2.9665,0;-5.3595,-2.8275,0;-5.6252,-5.3489,0;-6.2366,-5.0764,0;-4.2077,-3.7713,0;-6.6138,-3.6338,0;-2.9463,-5.4949,0;-3.2577,-4.5446,0;-2.6269,-4.8641,0;-1.752,-2.2587,0;-.8008,-2.5674,0;-1.4307,-2.8886,0;-.1709,-2.2461,0;.1377,-1.2949,0;.459,-1.9248,0;-3.0283,5.8996,0;-3.337,4.9484,0;-2.707,5.2697,0;-8.7132,-7.1502,0;-9.7078,-7.2541,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-9.8117,-6.2595,0;-8.8171,-6.1556,0;-1.7646,-.6776,0;-2.0733,-1.6288,0;-5.8171,2.5992,0;-4.8659,2.2906,0;-4.9307,6.5169,0;-2.7679,2.2763,0;-3.3457,-.6902,0;-5.5085,3.5504,0;-.8134,-.9863,0;-4.2881,5.2571,0;.4999,2.0426,0;-6.72,7.4823,0;-5.873,7.6627,0;-2.8441,-2.1672,0;-5.8827,4.986,0;-3.7199,.7454,0;-3.7103,3.4221,0;-6.1392,1.3896,0;
Duplicates	CHEMBL5194102_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t1.sdf