CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112128_t1 (13268)

Formula C₂₆H₂₇N₅O₇

MW 521.53

InChIKey QIKIMXQRFNOXPO-JNXBTRRINA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.73

logP 2.2022

PSA 181.79

MR 139.214

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.81541

PM7_Total_Energy_ev -6560.0937

PM7_Electronic_Energy_ev -63451.02628

PM7_Dipole_Debye 25.35144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.047

PM7_LUMO_Energy_ev 3.593

PM7_COSMO_Area_square_ang 472.28

PM7_COSMO_Volue_cubic_ang 614.59

PM7_Electron_Affinity_ev -3.593

PM7_Ionization_Energy_ev 3.047

PM7_Energy_Gap_ev 6.64

PM7_Global_Hardness_ev 3.32

PM7_Global_Softness_ev 0.30120481927710846

PM7_Chemical_Potential_ev 0.273

PM7_Electronigativity_ev -0.273

PM7_Back_Donation_Energy_ev -0.83

PM7_Electrophilicity_ev 0.011224246987951807

OPENEYE_Name (2~{R})-5-[[(1~{R})-1-carboxylatoethyl]amino]-2-[[4-[methyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])C)N(C)Cc2ccc3c(c2)c(=O)[nH]c(n3)C

Canonical_SMILES O=C(N[C@@H](C(=O)O)C)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C

InChI 1/C26H29N5O7/c1-14(25(35)36)27-22(32)11-10-21(26(37)38)30-23(33)17-5-7-18(8-6-17)31(3)13-16-4-9-20-19(12-16)24(34)29-15(2)28-20/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,27,32)(H,30,33)(H,35,36)(H,37,38)(H,28,29,34)/p-2/fC26H27N5O7/h27,29-30H/q-2

InChI_3D 1S/C26H29N5O7/c1-14(25(35)36)27-22(32)11-10-21(26(37)38)30-23(33)17-5-7-18(8-6-17)31(3)13-16-4-9-20-19(12-16)24(34)29-15(2)28-20/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,27,32)(H,30,33)(H,35,36)(H,37,38)(H,28,29,34)/t14-,21-/m1/s1

AuxInfo 1/1/N:20,19,21,3,1,2,5,6,4,24,23,7,22,25,14,10,9,12,8,11,26,16,15,13,17,18,30,27,28,29,31,33,32,36,34,37,35,38/E:(5,6)(7,8)(35,36)(37,38)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s14;;;s10;s16;s23;s17s20;s18s24;s11d14;s13s14;s15s26;s16s25;s12s21s22;d15;d16;d17;d18;d13;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:-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;-5.5885,-6.5186,0;-7.0858,-8.3868,0;-2.5871,-7.5142,0;4.3394,1.5082,0;-8.0873,-7.3883,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.5885,-6.5171,0;-3.5885,-6.5157,0;-7.0873,-7.3868,0;-2.5885,-6.5142,0;2.6012,1.5123,0;3.4748,.0023,0;-2.59,-5.5142,0;-6.0873,-7.3853,0;-1.7306,-1.0025,0;-.858,-5.5117,0;-6.0898,-5.6533,0;-6.2191,-8.8855,0;-3.4524,-8.0155,0;2.6037,-1.4989,0;-7.9511,-8.8881,0;-1.7203,-8.0129,0;-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;-8.088,-6.8883,0;-8.0865,-7.8883,0;-8.5873,-7.389,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.5893,-6.0171,0;-4.5878,-7.0171,0;-3.5893,-6.0157,0;-3.5878,-7.0157,0;-7.088,-6.8868,0;-2.0885,-6.5135,0;3.9078,-.2477,0;-3.0234,-5.2648,0;-5.8366,-7.818,0;

Duplicates CHEMBL112128_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112128_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112128_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112128_t1.sdf

Formula	C₂₆H₂₇N₅O₇
MW	521.53
InChIKey	QIKIMXQRFNOXPO-JNXBTRRINA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.73
logP	2.2022
PSA	181.79
MR	139.214
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.81541
PM7_Total_Energy_ev	-6560.0937
PM7_Electronic_Energy_ev	-63451.02628
PM7_Dipole_Debye	25.35144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.047
PM7_LUMO_Energy_ev	3.593
PM7_COSMO_Area_square_ang	472.28
PM7_COSMO_Volue_cubic_ang	614.59
PM7_Electron_Affinity_ev	-3.593
PM7_Ionization_Energy_ev	3.047
PM7_Energy_Gap_ev	6.64
PM7_Global_Hardness_ev	3.32
PM7_Global_Softness_ev	0.30120481927710846
PM7_Chemical_Potential_ev	0.273
PM7_Electronigativity_ev	-0.273
PM7_Back_Donation_Energy_ev	-0.83
PM7_Electrophilicity_ev	0.011224246987951807
OPENEYE_Name	(2~{R})-5-[[(1~{R})-1-carboxylatoethyl]amino]-2-[[4-[methyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])C)N(C)Cc2ccc3c(c2)c(=O)[nH]c(n3)C
Canonical_SMILES	O=C(N[C@@H](C(=O)O)C)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C
InChI	1/C26H29N5O7/c1-14(25(35)36)27-22(32)11-10-21(26(37)38)30-23(33)17-5-7-18(8-6-17)31(3)13-16-4-9-20-19(12-16)24(34)29-15(2)28-20/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,27,32)(H,30,33)(H,35,36)(H,37,38)(H,28,29,34)/p-2/fC26H27N5O7/h27,29-30H/q-2
InChI_3D	1S/C26H29N5O7/c1-14(25(35)36)27-22(32)11-10-21(26(37)38)30-23(33)17-5-7-18(8-6-17)31(3)13-16-4-9-20-19(12-16)24(34)29-15(2)28-20/h4-9,12,14,21H,10-11,13H2,1-3H3,(H,27,32)(H,30,33)(H,35,36)(H,37,38)(H,28,29,34)/t14-,21-/m1/s1
AuxInfo	1/1/N:20,19,21,3,1,2,5,6,4,24,23,7,22,25,14,10,9,12,8,11,26,16,15,13,17,18,30,27,28,29,31,33,32,36,34,37,35,38/E:(5,6)(7,8)(35,36)(37,38)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s14;;;s10;s16;s23;s17s20;s18s24;s11d14;s13s14;s15s26;s16s25;s12s21s22;d15;d16;d17;d18;d13;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:-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;-5.5885,-6.5186,0;-7.0858,-8.3868,0;-2.5871,-7.5142,0;4.3394,1.5082,0;-8.0873,-7.3883,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.5885,-6.5171,0;-3.5885,-6.5157,0;-7.0873,-7.3868,0;-2.5885,-6.5142,0;2.6012,1.5123,0;3.4748,.0023,0;-2.59,-5.5142,0;-6.0873,-7.3853,0;-1.7306,-1.0025,0;-.858,-5.5117,0;-6.0898,-5.6533,0;-6.2191,-8.8855,0;-3.4524,-8.0155,0;2.6037,-1.4989,0;-7.9511,-8.8881,0;-1.7203,-8.0129,0;-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;-8.088,-6.8883,0;-8.0865,-7.8883,0;-8.5873,-7.389,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.5893,-6.0171,0;-4.5878,-7.0171,0;-3.5893,-6.0157,0;-3.5878,-7.0157,0;-7.088,-6.8868,0;-2.0885,-6.5135,0;3.9078,-.2477,0;-3.0234,-5.2648,0;-5.8366,-7.818,0;
Duplicates	CHEMBL112128_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112128_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112128_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112128_t1.sdf