CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195109_p0 (2537781)

Formula C₃₂H₅₀N₈O₁₂

MW 738.79

InChIKey RQEMROMBXOBJJU-CJFOQPRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 103

Rotat_Bonds 32

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 20

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.72

logP -1.8196

PSA 336.07

MR 184.184

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.07977

PM7_Total_Energy_ev -9641.64903

PM7_Electronic_Energy_ev -107628.93545

PM7_Dipole_Debye 6.3871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 704.09

PM7_COSMO_Volue_cubic_ang 895.88

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 2.4208687630222614

OPENEYE_Name (2~{S})-6-amino-2-[[2-[[(2~{S})-1-[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)O)CCCCN)C(C)O)CO)NC(=O)C(CO)N)O

Canonical_SMILES NCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)Cc1ccc(cc1)O)CO

InChI 1/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/f/h35-39,51H

InChI_3D 1S/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/t17-,20+,21+,22+,23+,24+,26+/m1/s1

AuxInfo 1/1/N:18,21,22,14,23,15,1,2,3,4,24,16,19,20,26,25,32,5,6,30,31,29,28,17,9,27,12,11,10,7,8,13,34,35,36,40,39,38,37,33,51,50,52,48,43,46,45,44,41,42,47,49/E:(7,8)(9,10)(51,52)/F:18,21,22,14,23,15,1,2,3,4,24,16,19,20,26,25,32,5,6,30,31,29,28,17,9,27,12,11,10,7,8,13,34,35,36,40,39,38,37,33,51,50,52,48,43,46,45,44,41,42,49,47/E:(7,8)(9,10)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;s7s15;;s5;s9;;s21;s21;s22;;;s8;s10s25;s11s19;s12s26;s13s23;s18s27;s8s16s17;s24;s30;s7s20;s10s27;s11s28;s12s29;s9s31;d7;d8;d9;d10;d11;d12;d13;s6;s13;s25;s26;s32;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s37;s38;s39;s40;s48;s49;s50;s51;s52;/rC:-3.7257,2.138,0;-2.2245,3.0078,0;-3.2218,1.2683,0;-1.7206,2.1381,0;-3.2245,3.0034,0;-2.2167,1.2639,0;1.8142,1.8173,0;.4981,3.2926,0;3.8124,.0831,0;-.1379,4.6577,0;-2.3713,5.5203,0;-4.7379,5.8827,0;5.8105,-1.6511,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0939,4.7966,0;-4.1018,4.5176,0;3.3133,.9497,0;7.0446,.2136,0;7.9111,.7127,0;6.178,-.2854,0;8.7777,1.2118,0;-1.1406,6.3882,0;-5.7405,7.6132,0;1.3634,3.7939,0;-.6393,5.5229,0;-3.2366,5.0189,0;-5.2392,6.7479,0;5.3115,-.7845,0;2.2286,4.2952,0;.5008,1.5426,0;9.6442,1.7109,0;-6.1045,6.2466,0;2.8142,1.8162,0;.8621,4.6592,0;-1.5045,5.0216,0;-3.7379,5.8842,0;4.8124,.082,0;1.3151,2.6838,0;-.3687,3.7913,0;3.3115,-.7824,0;-.6366,3.7909,0;-2.3728,6.5203,0;-5.2366,5.0159,0;5.3096,-2.5166,0;-1.7153,.3986,0;6.8105,-1.6521,0;-1.6419,7.2534,0;-6.2419,8.4785,0;1.7273,5.1605,0;-4.2257,2.138,0;-1.9758,3.4416,0;-3.4724,.8356,0;-1.2206,2.1403,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.3446,4.3639,0;2.8432,5.2292,0;3.5265,5.0472,0;-4.3525,4.9502,0;-4.5345,4.267,0;2.88,.7001,0;3.7466,1.1992,0;7.2941,-.2196,0;6.795,.6469,0;8.1607,.2794,0;7.6616,1.146,0;6.4276,-.7187,0;5.9285,.1478,0;9.0272,.7785,0;8.5281,1.6451,0;-.708,6.6388,0;-1.5732,6.1375,0;-5.3079,7.8639,0;-6.1732,7.3625,0;1.614,3.3613,0;-.2066,5.7736,0;-2.9859,4.5863,0;-4.8066,6.9986,0;4.8782,-1.034,0;2.4793,3.8626,0;10.077,1.4604,0;9.6448,2.2109,0;-6.5379,6.4959,0;-6.1037,5.7466,0;3.0647,2.249,0;1.1114,5.0926,0;-1.5038,4.5216,0;-3.4886,6.3176,0;5.0628,.5148,0;-1.9647,-.0348,0;7.0601,-2.0854,0;-1.3926,7.6868,0;-5.9925,8.9118,0;1.9767,5.5939,0;

Duplicates CHEMBL5195109_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p0.sdf

Formula	C₃₂H₅₀N₈O₁₂
MW	738.79
InChIKey	RQEMROMBXOBJJU-CJFOQPRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	103
Rotat_Bonds	32
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	20
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.72
logP	-1.8196
PSA	336.07
MR	184.184
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.07977
PM7_Total_Energy_ev	-9641.64903
PM7_Electronic_Energy_ev	-107628.93545
PM7_Dipole_Debye	6.3871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	704.09
PM7_COSMO_Volue_cubic_ang	895.88
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	2.4208687630222614
OPENEYE_Name	(2~{S})-6-amino-2-[[2-[[(2~{S})-1-[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)O)CCCCN)C(C)O)CO)NC(=O)C(CO)N)O
Canonical_SMILES	NCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)Cc1ccc(cc1)O)CO
InChI	1/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/f/h35-39,51H
InChI_3D	1S/C32H50N8O12/c1-17(43)26(31(50)40-12-4-6-24(40)30(49)35-14-25(45)36-21(32(51)52)5-2-3-11-33)39-29(48)23(16-42)38-28(47)22(37-27(46)20(34)15-41)13-18-7-9-19(44)10-8-18/h7-10,17,20-24,26,41-44H,2-6,11-16,33-34H2,1H3,(H,35,49)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,51,52)/t17-,20+,21+,22+,23+,24+,26+/m1/s1
AuxInfo	1/1/N:18,21,22,14,23,15,1,2,3,4,24,16,19,20,26,25,32,5,6,30,31,29,28,17,9,27,12,11,10,7,8,13,34,35,36,40,39,38,37,33,51,50,52,48,43,46,45,44,41,42,47,49/E:(7,8)(9,10)(51,52)/F:18,21,22,14,23,15,1,2,3,4,24,16,19,20,26,25,32,5,6,30,31,29,28,17,9,27,12,11,10,7,8,13,34,35,36,40,39,38,37,33,51,50,52,48,43,46,45,44,41,42,49,47/E:(7,8)(9,10)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;s7s15;;s5;s9;;s21;s21;s22;;;s8;s10s25;s11s19;s12s26;s13s23;s18s27;s8s16s17;s24;s30;s7s20;s10s27;s11s28;s12s29;s9s31;d7;d8;d9;d10;d11;d12;d13;s6;s13;s25;s26;s32;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s37;s38;s39;s40;s48;s49;s50;s51;s52;/rC:-3.7257,2.138,0;-2.2245,3.0078,0;-3.2218,1.2683,0;-1.7206,2.1381,0;-3.2245,3.0034,0;-2.2167,1.2639,0;1.8142,1.8173,0;.4981,3.2926,0;3.8124,.0831,0;-.1379,4.6577,0;-2.3713,5.5203,0;-4.7379,5.8827,0;5.8105,-1.6511,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0939,4.7966,0;-4.1018,4.5176,0;3.3133,.9497,0;7.0446,.2136,0;7.9111,.7127,0;6.178,-.2854,0;8.7777,1.2118,0;-1.1406,6.3882,0;-5.7405,7.6132,0;1.3634,3.7939,0;-.6393,5.5229,0;-3.2366,5.0189,0;-5.2392,6.7479,0;5.3115,-.7845,0;2.2286,4.2952,0;.5008,1.5426,0;9.6442,1.7109,0;-6.1045,6.2466,0;2.8142,1.8162,0;.8621,4.6592,0;-1.5045,5.0216,0;-3.7379,5.8842,0;4.8124,.082,0;1.3151,2.6838,0;-.3687,3.7913,0;3.3115,-.7824,0;-.6366,3.7909,0;-2.3728,6.5203,0;-5.2366,5.0159,0;5.3096,-2.5166,0;-1.7153,.3986,0;6.8105,-1.6521,0;-1.6419,7.2534,0;-6.2419,8.4785,0;1.7273,5.1605,0;-4.2257,2.138,0;-1.9758,3.4416,0;-3.4724,.8356,0;-1.2206,2.1403,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.3446,4.3639,0;2.8432,5.2292,0;3.5265,5.0472,0;-4.3525,4.9502,0;-4.5345,4.267,0;2.88,.7001,0;3.7466,1.1992,0;7.2941,-.2196,0;6.795,.6469,0;8.1607,.2794,0;7.6616,1.146,0;6.4276,-.7187,0;5.9285,.1478,0;9.0272,.7785,0;8.5281,1.6451,0;-.708,6.6388,0;-1.5732,6.1375,0;-5.3079,7.8639,0;-6.1732,7.3625,0;1.614,3.3613,0;-.2066,5.7736,0;-2.9859,4.5863,0;-4.8066,6.9986,0;4.8782,-1.034,0;2.4793,3.8626,0;10.077,1.4604,0;9.6448,2.2109,0;-6.5379,6.4959,0;-6.1037,5.7466,0;3.0647,2.249,0;1.1114,5.0926,0;-1.5038,4.5216,0;-3.4886,6.3176,0;5.0628,.5148,0;-1.9647,-.0348,0;7.0601,-2.0854,0;-1.3926,7.6868,0;-5.9925,8.9118,0;1.9767,5.5939,0;
Duplicates	CHEMBL5195109_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195109_p0.sdf