CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199907_p7 (2542900)

Formula C₃₁H₄₁N₅O₈

MW 611.69

InChIKey ZILOINZZGFDOLE-FRXGWWQZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.38

logP -0.0811

PSA 233.3

MR 165.42

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.56876

PM7_Total_Energy_ev -7653.81676

PM7_Electronic_Energy_ev -89415.4605

PM7_Dipole_Debye 15.63899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 499.34

PM7_COSMO_Volue_cubic_ang 741.61

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 2.692020119630234

OPENEYE_Name (2~{S})-2-[[(3~{R},4~{S})-3-azaniumyl-5-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-hydroxy-5-oxo-pentyl]ammonio]-3-(4-hydroxyphenyl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(CC[NH2+]C(C(=O)[O-])Cc3ccc(cc3)O)[NH3+])O

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)O)[NH2+]CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(C)C)O)[NH3+]

InChI 1/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/f/h32-33,35-36H

InChI_3D 1S/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/p+2/t22-,24+,25+,26+,27+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,6,4,5,7,8,23,25,24,21,22,9,30,11,12,14,10,31,13,26,28,29,27,15,16,17,18,33,36,32,34,35,41,44,37,38,39,42,40,43/E:(1,2)(7,8)(9,10)(41,42)(43,44)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s11;s12;;;s23;s15s24;s16;s17s21;s18s22;s19s20s24;s23s27;s9s13;s31;s16s26;s15s29;s25s28;d15;d16;d17;d18;s14;s17;s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s35;s36;s41;s44;s33;s36;/rC:;0,1.0058,0;.868,-.4978,0;4.7452,-9.738,0;3.4559,-8.577,0;.868,1.5138,0;4.0725,-10.4849,0;2.7832,-9.3239,0;3.2858,.5023,0;1.736,-.0012,0;4.4334,-8.7878,0;2.6938,-.3125,0;1.736,1.0058,0;3.0881,-10.2817,0;4.5988,-3.3737,0;6.9622,-2.9908,0;6.5149,-7.9707,0;2.3607,-2.5236,0;5.8632,-.4752,0;7.2755,-.4012,0;5.1026,-8.0447,0;3.0028,-1.2636,0;7.7793,-5.0722,0;5.9372,-1.8875,0;7.1101,-5.8153,0;5.268,-2.6306,0;7.7053,-3.6599,0;5.7718,-7.3015,0;3.3117,-2.2146,0;6.6063,-1.1443,0;8.4484,-4.3291,0;2.6938,1.3169,0;9.1915,-4.9983,0;6.0111,-3.2997,0;3.6207,-3.1657,0;6.4409,-6.5584,0;4.9078,-4.3247,0;7.1702,-2.0126,0;6.3069,-8.9488,0;1.6176,-1.8544,0;2.419,-11.0248,0;7.4659,-7.6617,0;2.1527,-3.5018,0;8.3745,-2.9168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2344,-9.8412,0;3.3021,-8.1012,0;.868,2.0138,0;4.2284,-10.96,0;2.2945,-9.2185,0;3.7858,.5023,0;6.1978,-.1036,0;5.5287,-.8467,0;5.4917,-.1406,0;7.6471,-.7358,0;6.904,-.0666,0;7.6101,-.0297,0;4.731,-7.7101,0;5.4741,-8.3792,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.4077,-4.7376,0;8.1508,-5.4068,0;6.3087,-2.222,0;5.5656,-1.5529,0;7.4816,-6.1499,0;6.7385,-5.4807,0;4.8965,-2.296,0;7.3707,-4.0315,0;5.4002,-6.967,0;3.7873,-2.0602,0;6.9779,-1.4789,0;8.783,-3.9575,0;2.8483,1.7924,0;8.857,-5.3698,0;9.5631,-5.3328,0;5.9071,-3.7888,0;3.2861,-3.5373,0;6.8125,-6.893,0;2.5734,-11.5004,0;8.22,-2.4413,0;9.5261,-4.6267,0;6.0694,-6.2238,0;

Duplicates CHEMBL5199907_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p7.sdf

Formula	C₃₁H₄₁N₅O₈
MW	611.69
InChIKey	ZILOINZZGFDOLE-FRXGWWQZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.38
logP	-0.0811
PSA	233.3
MR	165.42
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.56876
PM7_Total_Energy_ev	-7653.81676
PM7_Electronic_Energy_ev	-89415.4605
PM7_Dipole_Debye	15.63899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	499.34
PM7_COSMO_Volue_cubic_ang	741.61
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	2.692020119630234
OPENEYE_Name	(2~{S})-2-[[(3~{R},4~{S})-3-azaniumyl-5-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-hydroxy-5-oxo-pentyl]ammonio]-3-(4-hydroxyphenyl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(CC[NH2+]C(C(=O)[O-])Cc3ccc(cc3)O)[NH3+])O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)O)[NH2+]CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(C)C)O)[NH3+]
InChI	1/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/f/h32-33,35-36H
InChI_3D	1S/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/p+2/t22-,24+,25+,26+,27+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,6,4,5,7,8,23,25,24,21,22,9,30,11,12,14,10,31,13,26,28,29,27,15,16,17,18,33,36,32,34,35,41,44,37,38,39,42,40,43/E:(1,2)(7,8)(9,10)(41,42)(43,44)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s11;s12;;;s23;s15s24;s16;s17s21;s18s22;s19s20s24;s23s27;s9s13;s31;s16s26;s15s29;s25s28;d15;d16;d17;d18;s14;s17;s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s35;s36;s41;s44;s33;s36;/rC:;0,1.0058,0;.868,-.4978,0;4.7452,-9.738,0;3.4559,-8.577,0;.868,1.5138,0;4.0725,-10.4849,0;2.7832,-9.3239,0;3.2858,.5023,0;1.736,-.0012,0;4.4334,-8.7878,0;2.6938,-.3125,0;1.736,1.0058,0;3.0881,-10.2817,0;4.5988,-3.3737,0;6.9622,-2.9908,0;6.5149,-7.9707,0;2.3607,-2.5236,0;5.8632,-.4752,0;7.2755,-.4012,0;5.1026,-8.0447,0;3.0028,-1.2636,0;7.7793,-5.0722,0;5.9372,-1.8875,0;7.1101,-5.8153,0;5.268,-2.6306,0;7.7053,-3.6599,0;5.7718,-7.3015,0;3.3117,-2.2146,0;6.6063,-1.1443,0;8.4484,-4.3291,0;2.6938,1.3169,0;9.1915,-4.9983,0;6.0111,-3.2997,0;3.6207,-3.1657,0;6.4409,-6.5584,0;4.9078,-4.3247,0;7.1702,-2.0126,0;6.3069,-8.9488,0;1.6176,-1.8544,0;2.419,-11.0248,0;7.4659,-7.6617,0;2.1527,-3.5018,0;8.3745,-2.9168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2344,-9.8412,0;3.3021,-8.1012,0;.868,2.0138,0;4.2284,-10.96,0;2.2945,-9.2185,0;3.7858,.5023,0;6.1978,-.1036,0;5.5287,-.8467,0;5.4917,-.1406,0;7.6471,-.7358,0;6.904,-.0666,0;7.6101,-.0297,0;4.731,-7.7101,0;5.4741,-8.3792,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.4077,-4.7376,0;8.1508,-5.4068,0;6.3087,-2.222,0;5.5656,-1.5529,0;7.4816,-6.1499,0;6.7385,-5.4807,0;4.8965,-2.296,0;7.3707,-4.0315,0;5.4002,-6.967,0;3.7873,-2.0602,0;6.9779,-1.4789,0;8.783,-3.9575,0;2.8483,1.7924,0;8.857,-5.3698,0;9.5631,-5.3328,0;5.9071,-3.7888,0;3.2861,-3.5373,0;6.8125,-6.893,0;2.5734,-11.5004,0;8.22,-2.4413,0;9.5261,-4.6267,0;6.0694,-6.2238,0;
Duplicates	CHEMBL5199907_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p7.sdf