CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101425_t0 (1505)

Formula C₂₄H₂₅N₅O₈

MW 511.49

InChIKey XODXQIXRGUGXOD-RZTWBAKVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.65

logP 3.0195

PSA 202.35

MR 133.84

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.39704

PM7_Total_Energy_ev -6576.83631

PM7_Electronic_Energy_ev -62937.16797

PM7_Dipole_Debye 10.73165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 442.06

PM7_COSMO_Volue_cubic_ang 585.39

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.14432003257329

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

SMILES c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)[N+](=O)[O-])N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC

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

InChI 1/C24H25N5O8/c1-3-28(12-14-4-7-18-17(10-14)23(33)26-13(2)25-18)15-5-6-16(20(11-15)29(36)37)22(32)27-19(24(34)35)8-9-21(30)31/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H,27,32)(H,30,31)(H,34,35)(H,25,26,33)/f/h26-27,30,34H

InChI_3D 1S/C24H26N5O8/c1-3-28(12-14-4-7-18-17(10-14)23(33)26-13(2)25-18)15-5-6-16(20(11-15)29(36)37)22(32)27-19(24(34)35)8-9-21(30)31/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H,27,32)(H,30,31)(H,34,35)(H,36,37)(H,25,26,33)/t19-/m0/s1

AuxInfo 1/1/N:19,18,23,2,4,1,3,22,21,5,6,20,14,9,11,8,7,10,24,12,16,15,13,17,25,26,27,28,29,33,36,32,31,34,37,30,35/E:(30,31)(34,35)(36,37)/F:19,18,23,2,4,1,3,22,21,5,6,20,14,9,11,8,7,10,24,12,16,15,13,17,25,26,27,28,29,36,33,32,31,37,34,30,35/E:(36,37)/CRV:29.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;;s9;s16;s21;s19;s17s22;s10d14;s13s14;s15s24;s11s20s23;s12;s29;d13;d15;d16;d17;d29;s16;s17;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s36;s37;/rC:-4.3323,-.5089,0;0,1.0056,0;.8679,1.5135,0;-3.4634,-1.0038,0;.8679,-.4977,0;-2.6003,.5014,0;1.7371,0,0;-4.3353,.4963,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4692,1.0066,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2042,.9912,0;-8.1792,2.8399,0;-7.4311,.1121,0;4.3394,1.5082,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-7.3103,2.3449,0;-6.4413,1.85,0;-1.7291,-2.0025,0;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0673,.4862,0;-1.7306,-1.0025,0;-3.4722,2.0066,0;-4.3396,2.504,0;2.6037,-1.4989,0;-5.2101,1.9912,0;-9.0423,2.3348,0;-6.9261,-.7509,0;-2.6076,2.5091,0;-8.1851,3.8398,0;-8.4311,.1063,0;-4.7643,-.7607,0;-.4337,1.2543,0;.8679,2.0135,0;-3.4619,-1.5038,0;.8677,-.9977,0;-2.1673,.7514,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5577,1.9105,0;-7.0628,2.7794,0;-6.0068,1.6026,0;-6.1939,2.2845,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3707,1.2285,0;3.9078,-.2477,0;-6.0644,-.0138,0;-8.6195,4.0873,0;-8.6786,-.3282,0;

Duplicates CHEMBL101425_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101425_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101425_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101425_t0.sdf

Formula	C₂₄H₂₅N₅O₈
MW	511.49
InChIKey	XODXQIXRGUGXOD-RZTWBAKVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.65
logP	3.0195
PSA	202.35
MR	133.84
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.39704
PM7_Total_Energy_ev	-6576.83631
PM7_Electronic_Energy_ev	-62937.16797
PM7_Dipole_Debye	10.73165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	442.06
PM7_COSMO_Volue_cubic_ang	585.39
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.14432003257329
OPENEYE_Name	(2~{S})-2-[[4-[ethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-2-nitro-benzoyl]amino]pentanedioic acid
SMILES	c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)[N+](=O)[O-])N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC
Canonical_SMILES	CCN(c1ccc(c(c1)[N](=O)O)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C24H25N5O8/c1-3-28(12-14-4-7-18-17(10-14)23(33)26-13(2)25-18)15-5-6-16(20(11-15)29(36)37)22(32)27-19(24(34)35)8-9-21(30)31/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H,27,32)(H,30,31)(H,34,35)(H,25,26,33)/f/h26-27,30,34H
InChI_3D	1S/C24H26N5O8/c1-3-28(12-14-4-7-18-17(10-14)23(33)26-13(2)25-18)15-5-6-16(20(11-15)29(36)37)22(32)27-19(24(34)35)8-9-21(30)31/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H,27,32)(H,30,31)(H,34,35)(H,36,37)(H,25,26,33)/t19-/m0/s1
AuxInfo	1/1/N:19,18,23,2,4,1,3,22,21,5,6,20,14,9,11,8,7,10,24,12,16,15,13,17,25,26,27,28,29,33,36,32,31,34,37,30,35/E:(30,31)(34,35)(36,37)/F:19,18,23,2,4,1,3,22,21,5,6,20,14,9,11,8,7,10,24,12,16,15,13,17,25,26,27,28,29,36,33,32,31,37,34,30,35/E:(36,37)/CRV:29.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;;s9;s16;s21;s19;s17s22;s10d14;s13s14;s15s24;s11s20s23;s12;s29;d13;d15;d16;d17;d29;s16;s17;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s36;s37;/rC:-4.3323,-.5089,0;0,1.0056,0;.8679,1.5135,0;-3.4634,-1.0038,0;.8679,-.4977,0;-2.6003,.5014,0;1.7371,0,0;-4.3353,.4963,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4692,1.0066,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2042,.9912,0;-8.1792,2.8399,0;-7.4311,.1121,0;4.3394,1.5082,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-7.3103,2.3449,0;-6.4413,1.85,0;-1.7291,-2.0025,0;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0673,.4862,0;-1.7306,-1.0025,0;-3.4722,2.0066,0;-4.3396,2.504,0;2.6037,-1.4989,0;-5.2101,1.9912,0;-9.0423,2.3348,0;-6.9261,-.7509,0;-2.6076,2.5091,0;-8.1851,3.8398,0;-8.4311,.1063,0;-4.7643,-.7607,0;-.4337,1.2543,0;.8679,2.0135,0;-3.4619,-1.5038,0;.8677,-.9977,0;-2.1673,.7514,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5577,1.9105,0;-7.0628,2.7794,0;-6.0068,1.6026,0;-6.1939,2.2845,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3707,1.2285,0;3.9078,-.2477,0;-6.0644,-.0138,0;-8.6195,4.0873,0;-8.6786,-.3282,0;
Duplicates	CHEMBL101425_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101425_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101425_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101425_t0.sdf