CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110722 (11601)

Formula C₂₃H₂₃N₅O₆

MW 465.46

InChIKey LRGHIMATOHUCRS-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.87

logP 1.8669

PSA 137.09

MR 127.645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.61256

PM7_Total_Energy_ev -5837.15698

PM7_Electronic_Energy_ev -52480.58666

PM7_Dipole_Debye 5.53173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 423.19

PM7_COSMO_Volue_cubic_ang 523.78

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.8398225858300115

OPENEYE_Name 2-[(2~{S})-7-[5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid

SMILES c1cc2c(cc1C(=O)N(C)Cc3nc4cc5c(cc4[nH]3)OCO5)CN(C(=O)C(N2)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1[nH]c2c(n1)cc1c(c2)OCO1)C

InChI 1/C23H23N5O6/c1-27-9-13-5-12(3-4-14(13)24-17(23(27)32)8-21(29)30)22(31)28(2)10-20-25-15-6-18-19(34-11-33-18)7-16(15)26-20/h3-7,17,24H,8-11H2,1-2H3,(H,25,26)(H,29,30)/f/h25,29H

InChI_3D 1S/C23H23N5O6/c1-27-9-13-5-12(3-4-14(13)24-17(23(27)32)8-21(29)30)22(31)28(2)10-20-25-15-6-18-19(34-11-33-18)7-16(15)26-20/h3-7,17,24H,8-11H2,1-2H3,(H,25,26)(H,29,30)/t17-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,23,17,22,18,6,7,10,8,9,19,11,12,13,16,15,14,26,24,25,27,28,31,34,30,29,32,33/E:(6,7)(15,16)(18,19)(25,26)(29,30)(33,34)/F:20,21,1,2,3,5,4,23,17,22,18,6,7,10,9,8,19,12,11,13,16,15,14,26,25,24,27,28,34,31,30,29,33,32/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;d5s8;s2d7;s4;s5d11;;;s6;;s7;;s14;;;s13;s16s19;s8d13;s9s13;s10s19;s14s17s20;s15s21s22;d14;d15;d16;s11s18;s12s18;s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;s34;/rC:.9945,1.731,0;.4936,2.6021,0;2.5047,2.6041,0;-2.4077,-1.0022,0;-2.4077,1.0082,0;2,1.732,0;1.9983,3.4696,0;-1.5403,-.5004,0;-1.5403,.5005,0;.9928,3.4686,0;-3.2752,-.5047,0;-3.2752,.5061,0;;1.4903,5.6796,0;2.5,.866,0;-.0346,7.917,0;2.6221,4.2589,0;-4.8306,.0007,0;.5871,5.2382,0;3.1768,5.8659,0;2.5,-.8661,0;1,0,0;.1915,6.9429,0;-.5885,-.8098,0;-.5883,.8096,0;.3622,4.2557,0;2.3953,5.2421,0;2,0,0;1.4882,6.6796,0;3.5,.8659,0;.6959,8.5999,0;-4.2365,-.8168,0;-4.2364,.8185,0;-.9913,8.2083,0;.7443,1.2981,0;-.0064,2.6023,0;3.0047,2.6053,0;-2.4068,-1.5022,0;-2.4065,1.5082,0;3.0719,4.4772,0;2.9353,3.8691,0;-5.2021,-.3339,0;-5.2022,.3353,0;.0871,5.2375,0;2.8649,6.2567,0;3.4887,5.4751,0;3.5676,6.1778,0;2.933,-.6161,0;2.067,-1.1161,0;2.75,-1.2991,0;1,.5,0;1,-.5,0;.6785,7.056,0;-.2956,6.8299,0;-.4338,1.2851,0;-.1252,4.144,0;-1.1043,8.6953,0;

Duplicates CHEMBL110722

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110722.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110722.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110722.sdf

Formula	C₂₃H₂₃N₅O₆
MW	465.46
InChIKey	LRGHIMATOHUCRS-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.87
logP	1.8669
PSA	137.09
MR	127.645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.61256
PM7_Total_Energy_ev	-5837.15698
PM7_Electronic_Energy_ev	-52480.58666
PM7_Dipole_Debye	5.53173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	423.19
PM7_COSMO_Volue_cubic_ang	523.78
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.8398225858300115
OPENEYE_Name	2-[(2~{S})-7-[5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1cc2c(cc1C(=O)N(C)Cc3nc4cc5c(cc4[nH]3)OCO5)CN(C(=O)C(N2)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1[nH]c2c(n1)cc1c(c2)OCO1)C
InChI	1/C23H23N5O6/c1-27-9-13-5-12(3-4-14(13)24-17(23(27)32)8-21(29)30)22(31)28(2)10-20-25-15-6-18-19(34-11-33-18)7-16(15)26-20/h3-7,17,24H,8-11H2,1-2H3,(H,25,26)(H,29,30)/f/h25,29H
InChI_3D	1S/C23H23N5O6/c1-27-9-13-5-12(3-4-14(13)24-17(23(27)32)8-21(29)30)22(31)28(2)10-20-25-15-6-18-19(34-11-33-18)7-16(15)26-20/h3-7,17,24H,8-11H2,1-2H3,(H,25,26)(H,29,30)/t17-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,23,17,22,18,6,7,10,8,9,19,11,12,13,16,15,14,26,24,25,27,28,31,34,30,29,32,33/E:(6,7)(15,16)(18,19)(25,26)(29,30)(33,34)/F:20,21,1,2,3,5,4,23,17,22,18,6,7,10,9,8,19,12,11,13,16,15,14,26,25,24,27,28,34,31,30,29,33,32/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;d5s8;s2d7;s4;s5d11;;;s6;;s7;;s14;;;s13;s16s19;s8d13;s9s13;s10s19;s14s17s20;s15s21s22;d14;d15;d16;s11s18;s12s18;s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;s34;/rC:.9945,1.731,0;.4936,2.6021,0;2.5047,2.6041,0;-2.4077,-1.0022,0;-2.4077,1.0082,0;2,1.732,0;1.9983,3.4696,0;-1.5403,-.5004,0;-1.5403,.5005,0;.9928,3.4686,0;-3.2752,-.5047,0;-3.2752,.5061,0;;1.4903,5.6796,0;2.5,.866,0;-.0346,7.917,0;2.6221,4.2589,0;-4.8306,.0007,0;.5871,5.2382,0;3.1768,5.8659,0;2.5,-.8661,0;1,0,0;.1915,6.9429,0;-.5885,-.8098,0;-.5883,.8096,0;.3622,4.2557,0;2.3953,5.2421,0;2,0,0;1.4882,6.6796,0;3.5,.8659,0;.6959,8.5999,0;-4.2365,-.8168,0;-4.2364,.8185,0;-.9913,8.2083,0;.7443,1.2981,0;-.0064,2.6023,0;3.0047,2.6053,0;-2.4068,-1.5022,0;-2.4065,1.5082,0;3.0719,4.4772,0;2.9353,3.8691,0;-5.2021,-.3339,0;-5.2022,.3353,0;.0871,5.2375,0;2.8649,6.2567,0;3.4887,5.4751,0;3.5676,6.1778,0;2.933,-.6161,0;2.067,-1.1161,0;2.75,-1.2991,0;1,.5,0;1,-.5,0;.6785,7.056,0;-.2956,6.8299,0;-.4338,1.2851,0;-.1252,4.144,0;-1.1043,8.6953,0;
Duplicates	CHEMBL110722
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110722.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110722.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110722.sdf