CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194102_t0 (2536676)

Formula C₃₅H₅₂N₉O₁₂P

MW 821.82

InChIKey SYIWPWKDWXVTLE-FYGCOQDZNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -0.98

logP 0.7393

PSA 326.87

MR 206.031

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.54985

PM7_Total_Energy_ev -10400.07586

PM7_Electronic_Energy_ev -123780.86173

PM7_Dipole_Debye 9.48663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 736.28

PM7_COSMO_Volue_cubic_ang 988.49

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.968663590604027

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-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] dihydrogen 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)Cc3c[nH]cn3)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)Cc1nc[nH]c1

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)/f/h37,40-43,52-53H,36H2

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:22,23,24,21,1,2,3,27,4,5,25,10,28,26,17,6,18,29,7,34,35,12,8,9,20,32,31,33,19,30,13,15,14,16,11,40,38,36,37,43,41,44,42,39,52,46,47,49,48,50,45,53,54,51,55,56,57/E:(1,2)(6,7)(9,10)(52,53)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;;s11s17;s17s18;s12;;;;s8;s9;s10s25;;;s13;s14s26;s15s28;s16s29;s22s23s28;s24s30;d7s9;w10;s6s7;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;s38;s40;s40;s41;s42;s43;s44;s52;s53;s54;/rC:-2.4944,-14.4337,0;-1.5173,-14.6467,0;-2.8039,-13.4828,0;-.8429,-13.9013,0;-2.1296,-12.7374,0;;1.6196,0,0;-1.1457,-12.9428,0;.3065,-.9519,0;.8669,-10.7181,0;1.3418,-6.3237,0;3.9307,-6.8163,0;-4.3235,1.1842,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-4.21,-1.2073,0;1.4785,-7.6534,0;2.9589,-8.3159,0;2.15,-6.9126,0;1.9786,-8.5211,0;4.7971,-7.3156,0;2.406,-2.3158,0;2.6254,-3.7129,0;-6.5289,1.5536,0;-.4748,-12.2013,0;-.2824,-1.7601,0;.1961,-11.4597,0;1.2283,-3.9322,0;-3.9906,-2.6044,0;-4.9124,.3759,0;-.8712,-2.5684,0;.6394,-4.7405,0;-3.4018,-1.7962,0;1.8171,-3.124,0;-5.7206,.9648,0;1.3079,-.9519,0;1.8446,-10.9283,0;.8072,.5907,0;3.065,-7.317,0;-3.3292,1.0783,0;1.4476,-5.3293,0;-4.1042,-.2129,0;-.063,-3.1572,0;-2.5935,-2.385,0;.4277,-6.7292,0;3.9299,-5.8163,0;-4.7291,2.0982,0;-1.5736,-.9851,0;-1.0829,-4.5571,0;-5.1241,-1.6128,0;-7.4872,-1.4599,0;-4.5795,-3.4127,0;-6.0901,-1.2406,0;-7.7066,-.0628,0;2.5155,-10.1867,0;-6.3095,.1565,0;-6.8984,-.6517,0;-2.8298,-14.8045,0;-1.3646,-15.1229,0;-3.2929,-13.3784,0;-.3544,-14.0079,0;-2.2844,-12.2619,0;-.4756,.1543,0;2.0953,.1539,0;.7135,-10.2422,0;1.0735,-7.9467,0;1.1448,-7.281,0;3.4589,-8.3168,0;3.0099,-8.8133,0;2.3997,-6.4794,0;1.5215,-8.7238,0;5.0467,-6.8824,0;4.5474,-7.7488,0;5.2303,-7.5652,0;2.0019,-2.0213,0;2.8101,-2.6102,0;2.7004,-1.9116,0;2.3309,-4.117,0;2.9198,-3.3087,0;3.0295,-4.0073,0;-6.2344,1.9578,0;-6.8233,1.1495,0;-6.933,1.8481,0;-.104,-12.5367,0;-.8456,-11.8658,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.1747,-11.1242,0;.5669,-11.7951,0;1.6324,-4.2267,0;.8241,-3.6378,0;-4.3948,-2.31,0;-3.5865,-2.8988,0;-5.2068,-.0282,0;-1.1656,-2.9725,0;.345,-5.1446,0;-3.1073,-1.3921,0;1.413,-2.8296,0;-5.4262,1.3689,0;.8064,1.0907,0;-3.0347,1.4824,0;-3.1264,.6213,0;1.9047,-5.1266,0;-3.6471,-.0102,0;.3941,-2.9545,0;-2.6465,-2.8822,0;-5.0767,-3.3597,0;-6.143,-1.7377,0;-7.6537,.4344,0;

Duplicates CHEMBL5194102_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t0.sdf

Formula	C₃₅H₅₂N₉O₁₂P
MW	821.82
InChIKey	SYIWPWKDWXVTLE-FYGCOQDZNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-0.98
logP	0.7393
PSA	326.87
MR	206.031
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.54985
PM7_Total_Energy_ev	-10400.07586
PM7_Electronic_Energy_ev	-123780.86173
PM7_Dipole_Debye	9.48663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	736.28
PM7_COSMO_Volue_cubic_ang	988.49
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.968663590604027
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-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] dihydrogen 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)Cc3c[nH]cn3)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)Cc1nc[nH]c1
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)/f/h37,40-43,52-53H,36H2
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:22,23,24,21,1,2,3,27,4,5,25,10,28,26,17,6,18,29,7,34,35,12,8,9,20,32,31,33,19,30,13,15,14,16,11,40,38,36,37,43,41,44,42,39,52,46,47,49,48,50,45,53,54,51,55,56,57/E:(1,2)(6,7)(9,10)(52,53)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;;s11s17;s17s18;s12;;;;s8;s9;s10s25;;;s13;s14s26;s15s28;s16s29;s22s23s28;s24s30;d7s9;w10;s6s7;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;s38;s40;s40;s41;s42;s43;s44;s52;s53;s54;/rC:-2.4944,-14.4337,0;-1.5173,-14.6467,0;-2.8039,-13.4828,0;-.8429,-13.9013,0;-2.1296,-12.7374,0;;1.6196,0,0;-1.1457,-12.9428,0;.3065,-.9519,0;.8669,-10.7181,0;1.3418,-6.3237,0;3.9307,-6.8163,0;-4.3235,1.1842,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-4.21,-1.2073,0;1.4785,-7.6534,0;2.9589,-8.3159,0;2.15,-6.9126,0;1.9786,-8.5211,0;4.7971,-7.3156,0;2.406,-2.3158,0;2.6254,-3.7129,0;-6.5289,1.5536,0;-.4748,-12.2013,0;-.2824,-1.7601,0;.1961,-11.4597,0;1.2283,-3.9322,0;-3.9906,-2.6044,0;-4.9124,.3759,0;-.8712,-2.5684,0;.6394,-4.7405,0;-3.4018,-1.7962,0;1.8171,-3.124,0;-5.7206,.9648,0;1.3079,-.9519,0;1.8446,-10.9283,0;.8072,.5907,0;3.065,-7.317,0;-3.3292,1.0783,0;1.4476,-5.3293,0;-4.1042,-.2129,0;-.063,-3.1572,0;-2.5935,-2.385,0;.4277,-6.7292,0;3.9299,-5.8163,0;-4.7291,2.0982,0;-1.5736,-.9851,0;-1.0829,-4.5571,0;-5.1241,-1.6128,0;-7.4872,-1.4599,0;-4.5795,-3.4127,0;-6.0901,-1.2406,0;-7.7066,-.0628,0;2.5155,-10.1867,0;-6.3095,.1565,0;-6.8984,-.6517,0;-2.8298,-14.8045,0;-1.3646,-15.1229,0;-3.2929,-13.3784,0;-.3544,-14.0079,0;-2.2844,-12.2619,0;-.4756,.1543,0;2.0953,.1539,0;.7135,-10.2422,0;1.0735,-7.9467,0;1.1448,-7.281,0;3.4589,-8.3168,0;3.0099,-8.8133,0;2.3997,-6.4794,0;1.5215,-8.7238,0;5.0467,-6.8824,0;4.5474,-7.7488,0;5.2303,-7.5652,0;2.0019,-2.0213,0;2.8101,-2.6102,0;2.7004,-1.9116,0;2.3309,-4.117,0;2.9198,-3.3087,0;3.0295,-4.0073,0;-6.2344,1.9578,0;-6.8233,1.1495,0;-6.933,1.8481,0;-.104,-12.5367,0;-.8456,-11.8658,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.1747,-11.1242,0;.5669,-11.7951,0;1.6324,-4.2267,0;.8241,-3.6378,0;-4.3948,-2.31,0;-3.5865,-2.8988,0;-5.2068,-.0282,0;-1.1656,-2.9725,0;.345,-5.1446,0;-3.1073,-1.3921,0;1.413,-2.8296,0;-5.4262,1.3689,0;.8064,1.0907,0;-3.0347,1.4824,0;-3.1264,.6213,0;1.9047,-5.1266,0;-3.6471,-.0102,0;.3941,-2.9545,0;-2.6465,-2.8822,0;-5.0767,-3.3597,0;-6.143,-1.7377,0;-7.6537,.4344,0;
Duplicates	CHEMBL5194102_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194102_t0.sdf