CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105814 (6055)

Formula C₂₃H₂₅N₅O₅

MW 451.48

InChIKey UJGSCIVXCHSXBE-MZNWULFMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP 2.2035

PSA 136.65

MR 127.379

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.20039

PM7_Total_Energy_ev -5569.76543

PM7_Electronic_Energy_ev -48575.82775

PM7_Dipole_Debye 1.26199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 445.37

PM7_COSMO_Volue_cubic_ang 527.43

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.5786422248803826

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

SMILES c1ccc2c(c1)nc([nH]2)CNC(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)CCOC

Canonical_SMILES COCCN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)NCc1nc2c([nH]1)cccc2

InChI 1/C23H25N5O5/c1-33-9-8-28-13-15-10-14(6-7-16(15)25-19(23(28)32)11-21(29)30)22(31)24-12-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,8-9,11-13H2,1H3,(H,24,31)(H,26,27)(H,29,30)/f/h24,26,29H

InChI_3D 1S/C23H25N5O5/c1-33-9-8-28-13-15-10-14(6-7-16(15)25-19(23(28)32)11-21(29)30)22(31)24-12-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,8-9,11-13H2,1H3,(H,24,31)(H,26,27)(H,29,30)/t19-/m0/s1

AuxInfo 1/1/N:19,1,2,4,5,3,6,22,23,7,21,20,17,8,9,12,10,11,18,13,16,15,14,28,26,24,25,27,31,32,30,29,33/E:(2,3)(4,5)(17,18)(26,27)(29,30)/F:19,2,1,5,4,3,6,22,23,7,21,20,17,8,9,12,11,10,18,13,16,15,14,28,26,25,24,27,32,31,30,29,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;;s13;s16s18;;s22;s10d13;s11s13;s12s18;s14s17s22;s15s20;d14;d15;d16;s16;s19s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s28;s32;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;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;6.6542,-2.0461,0;-1.2257,-2.3447,0;4.6553,2.9585,0;4.2937,-.1946,0;5.0806,-.8117,0;-1.8258,-4.0294,0;-2.9431,-2.8434,0;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;5.8674,-1.4289,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;6.9628,-1.6527,0;6.3456,-2.4395,0;7.0476,-2.3547,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;5.3891,-.4183,0;4.772,-1.2052,0;-3.1566,-2.3914,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;

Duplicates CHEMBL105814

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105814.sdf

Formula	C₂₃H₂₅N₅O₅
MW	451.48
InChIKey	UJGSCIVXCHSXBE-MZNWULFMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	2.2035
PSA	136.65
MR	127.379
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.20039
PM7_Total_Energy_ev	-5569.76543
PM7_Electronic_Energy_ev	-48575.82775
PM7_Dipole_Debye	1.26199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	445.37
PM7_COSMO_Volue_cubic_ang	527.43
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.5786422248803826
OPENEYE_Name	2-[(2~{S})-7-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)nc([nH]2)CNC(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)CCOC
Canonical_SMILES	COCCN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)NCc1nc2c([nH]1)cccc2
InChI	1/C23H25N5O5/c1-33-9-8-28-13-15-10-14(6-7-16(15)25-19(23(28)32)11-21(29)30)22(31)24-12-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,8-9,11-13H2,1H3,(H,24,31)(H,26,27)(H,29,30)/f/h24,26,29H
InChI_3D	1S/C23H25N5O5/c1-33-9-8-28-13-15-10-14(6-7-16(15)25-19(23(28)32)11-21(29)30)22(31)24-12-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,8-9,11-13H2,1H3,(H,24,31)(H,26,27)(H,29,30)/t19-/m0/s1
AuxInfo	1/1/N:19,1,2,4,5,3,6,22,23,7,21,20,17,8,9,12,10,11,18,13,16,15,14,28,26,24,25,27,31,32,30,29,33/E:(2,3)(4,5)(17,18)(26,27)(29,30)/F:19,2,1,5,4,3,6,22,23,7,21,20,17,8,9,12,11,10,18,13,16,15,14,28,26,25,24,27,32,31,30,29,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;;s13;s16s18;;s22;s10d13;s11s13;s12s18;s14s17s22;s15s20;d14;d15;d16;s16;s19s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s28;s32;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;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;6.6542,-2.0461,0;-1.2257,-2.3447,0;4.6553,2.9585,0;4.2937,-.1946,0;5.0806,-.8117,0;-1.8258,-4.0294,0;-2.9431,-2.8434,0;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;5.8674,-1.4289,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;6.9628,-1.6527,0;6.3456,-2.4395,0;7.0476,-2.3547,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;5.3891,-.4183,0;4.772,-1.2052,0;-3.1566,-2.3914,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;
Duplicates	CHEMBL105814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105814.sdf