CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105726 (5940)

Formula C₂₇H₂₇N₅O₇

MW 533.54

InChIKey RKVCRYISJQHHBH-QXSNJGQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.17

logP 2.0286

PSA 181.79

MR 142.183

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.07554

PM7_Total_Energy_ev -6678.57451

PM7_Electronic_Energy_ev -65050.7924

PM7_Dipole_Debye 8.38378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 488.41

PM7_COSMO_Volue_cubic_ang 634.91

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 2.7211851500065505

OPENEYE_Name (2~{S})-2-[[4-[[2-(acetamidomethyl)-4-oxo-3~{H}-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)CNC(=O)C

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

InChI 1/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/f/h28,30-31,34,38H

InChI_3D 1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/t22-/m0/s1

AuxInfo 1/1/N:1,21,2,5,3,4,7,8,6,26,25,22,9,24,23,18,12,11,14,10,13,27,16,19,17,15,20,31,28,30,29,32,35,36,38,34,33,37,39/E:(5,6)(7,8)(34,35)(38,39)/F:1,21,2,5,3,4,7,8,6,26,25,22,9,24,23,18,12,11,14,10,13,27,16,19,17,15,20,31,28,30,29,32,35,38,36,34,33,39,37/E:(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;s18;s2;s12;s16;s19;s25;s20s26;s13d16;s15s16;s17s27;s18s24;s14s22s23;d15;d17;d18;d19;d20;s19;s20;s1;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;s38;s39;/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;5.2049,3.0084,0;-1.8536,-8.5131,0;.1435,-6.5102,0;6.0708,3.5087,0;-2.5973,-.5038,0;-.8653,-.5013,0;4.3394,1.5082,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;5.2052,2.0084,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;4.3387,3.5082,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.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;5.8207,3.9416,0;6.5037,3.7588,0;6.3209,3.0758,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;5.6383,1.7586,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;

Duplicates CHEMBL105726

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105726.sdf

Formula	C₂₇H₂₇N₅O₇
MW	533.54
InChIKey	RKVCRYISJQHHBH-QXSNJGQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.17
logP	2.0286
PSA	181.79
MR	142.183
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.07554
PM7_Total_Energy_ev	-6678.57451
PM7_Electronic_Energy_ev	-65050.7924
PM7_Dipole_Debye	8.38378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	488.41
PM7_COSMO_Volue_cubic_ang	634.91
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	2.7211851500065505
OPENEYE_Name	(2~{S})-2-[[4-[[2-(acetamidomethyl)-4-oxo-3~{H}-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)CNC(=O)C
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CNC(=O)C
InChI	1/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/f/h28,30-31,34,38H
InChI_3D	1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/t22-/m0/s1
AuxInfo	1/1/N:1,21,2,5,3,4,7,8,6,26,25,22,9,24,23,18,12,11,14,10,13,27,16,19,17,15,20,31,28,30,29,32,35,36,38,34,33,37,39/E:(5,6)(7,8)(34,35)(38,39)/F:1,21,2,5,3,4,7,8,6,26,25,22,9,24,23,18,12,11,14,10,13,27,16,19,17,15,20,31,28,30,29,32,35,38,36,34,33,39,37/E:(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;s18;s2;s12;s16;s19;s25;s20s26;s13d16;s15s16;s17s27;s18s24;s14s22s23;d15;d17;d18;d19;d20;s19;s20;s1;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;s38;s39;/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;5.2049,3.0084,0;-1.8536,-8.5131,0;.1435,-6.5102,0;6.0708,3.5087,0;-2.5973,-.5038,0;-.8653,-.5013,0;4.3394,1.5082,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;5.2052,2.0084,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;4.3387,3.5082,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.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;5.8207,3.9416,0;6.5037,3.7588,0;6.3209,3.0758,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;5.6383,1.7586,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;
Duplicates	CHEMBL105726
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105726.sdf