CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110459 (11304)

Formula C₁₇H₁₉N₅O₄

MW 357.37

InChIKey LCZBUTQADYURRB-BOHRJFKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP 1.0337

PSA 127.42

MR 99.1744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.47013

PM7_Total_Energy_ev -4457.08914

PM7_Electronic_Energy_ev -33590.96238

PM7_Dipole_Debye 2.22843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 365.23

PM7_COSMO_Volue_cubic_ang 406.37

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.6221809605999287

OPENEYE_Name 2-[(2~{S})-7-(1~{H}-imidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid

SMILES c1cc2c(cc1C(=O)NCc3ncc[nH]3)CN(C(=O)C(N2)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)NCc1ncc[nH]1

InChI 1/C17H19N5O4/c1-22-9-11-6-10(16(25)20-8-14-18-4-5-19-14)2-3-12(11)21-13(17(22)26)7-15(23)24/h2-6,13,21H,7-9H2,1H3,(H,18,19)(H,20,25)(H,23,24)/f/h18,20,23H

InChI_3D 1S/C17H19N5O4/c1-22-9-11-6-10(16(25)20-8-14-18-4-5-19-14)2-3-12(11)21-13(17(22)26)7-15(23)24/h2-6,13,21H,7-9H2,1H3,(H,18,19)(H,20,25)(H,23,24)/t13-/m0/s1

AuxInfo 1/1/N:15,1,2,4,5,3,17,16,13,6,7,8,14,9,12,11,10,18,19,22,20,21,25,26,24,23/E:(4,5)(18,19)(23,24)/F:15,1,2,5,4,3,17,16,13,6,7,8,14,9,12,11,10,19,18,22,20,21,26,25,24,23/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s3;s2d7;;;s6;;s7;s10;;s9;s12s14;s4d9;s5s9;s8s14;s10s13s15;s11s16;d10;d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s22;s26;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;-2.7322,-4.4532,0;-3.417,-3.7244,0;;1.6906,.4013,0;1.4584,1.3796,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;-1.2257,-2.3447,0;4.6553,2.9585,0;-1.8274,-4.0241,0;-2.9407,-2.8448,0;2.0794,2.1743,0;3.5069,.4226,0;-.4979,-1.6589,0;4.6973,1.6359,0;-1.6856,-.3983,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-2.8251,-4.9444,0;-3.9128,-3.7887,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1556,-2.3933,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;

Duplicates CHEMBL110459

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110459.sdf

Formula	C₁₇H₁₉N₅O₄
MW	357.37
InChIKey	LCZBUTQADYURRB-BOHRJFKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	1.0337
PSA	127.42
MR	99.1744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.47013
PM7_Total_Energy_ev	-4457.08914
PM7_Electronic_Energy_ev	-33590.96238
PM7_Dipole_Debye	2.22843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	365.23
PM7_COSMO_Volue_cubic_ang	406.37
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.6221809605999287
OPENEYE_Name	2-[(2~{S})-7-(1~{H}-imidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1cc2c(cc1C(=O)NCc3ncc[nH]3)CN(C(=O)C(N2)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)NCc1ncc[nH]1
InChI	1/C17H19N5O4/c1-22-9-11-6-10(16(25)20-8-14-18-4-5-19-14)2-3-12(11)21-13(17(22)26)7-15(23)24/h2-6,13,21H,7-9H2,1H3,(H,18,19)(H,20,25)(H,23,24)/f/h18,20,23H
InChI_3D	1S/C17H19N5O4/c1-22-9-11-6-10(16(25)20-8-14-18-4-5-19-14)2-3-12(11)21-13(17(22)26)7-15(23)24/h2-6,13,21H,7-9H2,1H3,(H,18,19)(H,20,25)(H,23,24)/t13-/m0/s1
AuxInfo	1/1/N:15,1,2,4,5,3,17,16,13,6,7,8,14,9,12,11,10,18,19,22,20,21,25,26,24,23/E:(4,5)(18,19)(23,24)/F:15,1,2,5,4,3,17,16,13,6,7,8,14,9,12,11,10,19,18,22,20,21,26,25,24,23/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s3;s2d7;;;s6;;s7;s10;;s9;s12s14;s4d9;s5s9;s8s14;s10s13s15;s11s16;d10;d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s22;s26;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;-2.7322,-4.4532,0;-3.417,-3.7244,0;;1.6906,.4013,0;1.4584,1.3796,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;-1.2257,-2.3447,0;4.6553,2.9585,0;-1.8274,-4.0241,0;-2.9407,-2.8448,0;2.0794,2.1743,0;3.5069,.4226,0;-.4979,-1.6589,0;4.6973,1.6359,0;-1.6856,-.3983,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;-2.8251,-4.9444,0;-3.9128,-3.7887,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1556,-2.3933,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;
Duplicates	CHEMBL110459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110459.sdf