CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112110_t0 (13248)

Formula C₂₈H₂₉N₅O₇

MW 547.57

InChIKey IRAXXVNQCZGEMY-DNIHGOEONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.59

logP 2.6195

PSA 182.05

MR 146.188

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.99182

PM7_Total_Energy_ev -6828.23592

PM7_Electronic_Energy_ev -63188.90308

PM7_Dipole_Debye 5.56313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 540.13

PM7_COSMO_Volue_cubic_ang 638.82

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 3.3451078458173864

OPENEYE_Name (2~{R})-5-(2-carboxyethylamino)-2-[[4-[(4-hydroxy-2-methyl-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]-5-oxo-pentanoic acid

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)NCCC(=O)O)Cc2ccc3c(c2)c(nc(n3)C)O

Canonical_SMILES C#CCN(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)NCCC(=O)O)Cc1ccc2c(c1)c(O)nc(n2)C

InChI 1/C28H29N5O7/c1-3-14-33(16-18-4-9-22-21(15-18)27(38)31-17(2)30-22)20-7-5-19(6-8-20)26(37)32-23(28(39)40)10-11-24(34)29-13-12-25(35)36/h1,4-9,15,23H,10-14,16H2,2H3,(H,29,34)(H,32,37)(H,35,36)(H,39,40)(H,30,31,38)/f/h29,32,35,38-39H

InChI_3D 1S/C28H29N5O7/c1-3-14-33(16-18-4-9-22-21(15-18)27(38)31-17(2)30-22)20-7-5-19(6-8-20)26(37)32-23(28(39)40)10-11-24(34)29-13-12-25(35)36/h1,4-9,15,23H,10-14,16H2,2H3,(H,29,34)(H,32,37)(H,35,36)(H,39,40)(H,30,31,38)/t23-/m1/s1

AuxInfo 1/1/N:1,21,2,5,3,4,7,8,6,26,24,25,27,22,9,23,16,12,11,14,10,13,28,18,19,17,15,20,32,29,30,31,33,35,36,39,34,38,37,40/E:(5,6)(7,8)(35,36)(39,40)/F:1,21,2,5,3,4,7,8,6,26,24,25,27,22,9,23,16,12,11,14,10,13,28,18,19,17,15,20,32,29,30,31,33,35,39,36,34,38,40,37/E:(5,6)(7,8)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;s16;s2;s12;s18;s19;s24;s25;s20s26;s13d16;d15s16;s17s28;s18s27;s14s22s23;d17;d18;d19;d20;s15;s19;s20;s1;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s32;s38;s39;s40;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;-2.7145,-12.0144,0;.1435,-6.5102,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-2.7159,-11.0144,0;-1.8565,-6.5131,0;-2.7174,-10.0144,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-2.7189,-9.0144,0;-1.7306,-1.0025,0;-2.59,-5.5142,0;-.9868,-9.0119,0;-1.8477,-12.5131,0;.6422,-5.6434,0;2.6037,-1.4989,0;-3.5798,-12.5157,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-2.2159,-11.0137,0;-3.2159,-11.0151,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-2.2174,-10.0137,0;-3.2174,-10.0151,0;-.8558,-7.0117,0;-.4253,-5.261,0;-3.1522,-8.765,0;3.0367,-1.7489,0;-3.579,-13.0157,0;1.1448,-7.3748,0;

Duplicates CHEMBL112110_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112110_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112110_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112110_t0.sdf

Formula	C₂₈H₂₉N₅O₇
MW	547.57
InChIKey	IRAXXVNQCZGEMY-DNIHGOEONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.59
logP	2.6195
PSA	182.05
MR	146.188
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.99182
PM7_Total_Energy_ev	-6828.23592
PM7_Electronic_Energy_ev	-63188.90308
PM7_Dipole_Debye	5.56313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	540.13
PM7_COSMO_Volue_cubic_ang	638.82
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	3.3451078458173864
OPENEYE_Name	(2~{R})-5-(2-carboxyethylamino)-2-[[4-[(4-hydroxy-2-methyl-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]-5-oxo-pentanoic acid
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)NCCC(=O)O)Cc2ccc3c(c2)c(nc(n3)C)O
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)NCCC(=O)O)Cc1ccc2c(c1)c(O)nc(n2)C
InChI	1/C28H29N5O7/c1-3-14-33(16-18-4-9-22-21(15-18)27(38)31-17(2)30-22)20-7-5-19(6-8-20)26(37)32-23(28(39)40)10-11-24(34)29-13-12-25(35)36/h1,4-9,15,23H,10-14,16H2,2H3,(H,29,34)(H,32,37)(H,35,36)(H,39,40)(H,30,31,38)/f/h29,32,35,38-39H
InChI_3D	1S/C28H29N5O7/c1-3-14-33(16-18-4-9-22-21(15-18)27(38)31-17(2)30-22)20-7-5-19(6-8-20)26(37)32-23(28(39)40)10-11-24(34)29-13-12-25(35)36/h1,4-9,15,23H,10-14,16H2,2H3,(H,29,34)(H,32,37)(H,35,36)(H,39,40)(H,30,31,38)/t23-/m1/s1
AuxInfo	1/1/N:1,21,2,5,3,4,7,8,6,26,24,25,27,22,9,23,16,12,11,14,10,13,28,18,19,17,15,20,32,29,30,31,33,35,36,39,34,38,37,40/E:(5,6)(7,8)(35,36)(39,40)/F:1,21,2,5,3,4,7,8,6,26,24,25,27,22,9,23,16,12,11,14,10,13,28,18,19,17,15,20,32,29,30,31,33,35,39,36,34,38,40,37/E:(5,6)(7,8)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;s16;s2;s12;s18;s19;s24;s25;s20s26;s13d16;d15s16;s17s28;s18s27;s14s22s23;d17;d18;d19;d20;s15;s19;s20;s1;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s32;s38;s39;s40;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;-2.7145,-12.0144,0;.1435,-6.5102,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-2.7159,-11.0144,0;-1.8565,-6.5131,0;-2.7174,-10.0144,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-2.7189,-9.0144,0;-1.7306,-1.0025,0;-2.59,-5.5142,0;-.9868,-9.0119,0;-1.8477,-12.5131,0;.6422,-5.6434,0;2.6037,-1.4989,0;-3.5798,-12.5157,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-2.2159,-11.0137,0;-3.2159,-11.0151,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-2.2174,-10.0137,0;-3.2174,-10.0151,0;-.8558,-7.0117,0;-.4253,-5.261,0;-3.1522,-8.765,0;3.0367,-1.7489,0;-3.579,-13.0157,0;1.1448,-7.3748,0;
Duplicates	CHEMBL112110_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112110_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112110_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112110_t0.sdf