CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106763 (7165)

Formula C₂₂H₂₇N₅O₄

MW 425.49

InChIKey BOGKCCITBZWXSX-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP 1.8638

PSA 118.63

MR 121.508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.10275

PM7_Total_Energy_ev -5179.4326

PM7_Electronic_Energy_ev -47931.26747

PM7_Dipole_Debye 5.41712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 398.43

PM7_COSMO_Volue_cubic_ang 510.6

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.39054200614004

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

SMILES c1cc2c(cc1C(=O)N(C)Cc3nc4c([nH]3)CCCC4)CN(C(=O)C(N2)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)CCCC2)C

InChI 1/C22H27N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h7-9,18,23H,3-6,10-12H2,1-2H3,(H,24,25)(H,28,29)/f/h24,28H

InChI_3D 1S/C22H27N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h7-9,18,23H,3-6,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1

AuxInfo 1/1/N:19,20,16,17,14,15,1,2,3,22,13,21,4,5,6,7,8,18,9,12,11,10,25,23,24,26,27,30,31,29,28/E:(3,4)(5,6)(16,17)(24,25)(28,29)/F:19,20,17,16,15,14,1,2,3,22,13,21,4,5,6,8,7,18,9,12,11,10,25,24,23,26,27,31,30,29,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;;s4;;s5;s7;s8;s14;s15s16;s10;;;s9;s12s18;s7d9;s8s9;s6s18;s10s13s19;s11s20s21;d10;d11;d12;s12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s31;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;-3.6872,-2.2841,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;-6.423,-4.1719,0;-5.7333,-4.904,0;3.0873,2.1814,0;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-4.6768,-2.0971,0;-3.5594,-3.2829,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;-6.1623,-2.7152,0;-6.6293,-3.1557,0;-4.7254,-5.1776,0;-4.2565,-4.7357,0;-6.8693,-3.9464,0;-6.7222,-4.5725,0;-6.1517,-5.1776,0;-5.5373,-5.364,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL106763

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106763.sdf

Formula	C₂₂H₂₇N₅O₄
MW	425.49
InChIKey	BOGKCCITBZWXSX-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	1.8638
PSA	118.63
MR	121.508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.10275
PM7_Total_Energy_ev	-5179.4326
PM7_Electronic_Energy_ev	-47931.26747
PM7_Dipole_Debye	5.41712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	398.43
PM7_COSMO_Volue_cubic_ang	510.6
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.39054200614004
OPENEYE_Name	2-[(2~{S})-4-methyl-7-[methyl(4,5,6,7-tetrahydro-1~{H}-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1cc2c(cc1C(=O)N(C)Cc3nc4c([nH]3)CCCC4)CN(C(=O)C(N2)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)CCCC2)C
InChI	1/C22H27N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h7-9,18,23H,3-6,10-12H2,1-2H3,(H,24,25)(H,28,29)/f/h24,28H
InChI_3D	1S/C22H27N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h7-9,18,23H,3-6,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
AuxInfo	1/1/N:19,20,16,17,14,15,1,2,3,22,13,21,4,5,6,7,8,18,9,12,11,10,25,23,24,26,27,30,31,29,28/E:(3,4)(5,6)(16,17)(24,25)(28,29)/F:19,20,17,16,15,14,1,2,3,22,13,21,4,5,6,8,7,18,9,12,11,10,25,24,23,26,27,31,30,29,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;;s4;;s5;s7;s8;s14;s15s16;s10;;;s9;s12s18;s7d9;s8s9;s6s18;s10s13s19;s11s20s21;d10;d11;d12;s12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s31;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;-3.6872,-2.2841,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;-6.423,-4.1719,0;-5.7333,-4.904,0;3.0873,2.1814,0;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-4.6768,-2.0971,0;-3.5594,-3.2829,0;2.0794,2.1743,0;3.5069,.4226,0;-2.2315,-.9126,0;4.6973,1.6359,0;-1.0438,-2.1733,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;-6.1623,-2.7152,0;-6.6293,-3.1557,0;-4.7254,-5.1776,0;-4.2565,-4.7357,0;-6.8693,-3.9464,0;-6.7222,-4.5725,0;-6.1517,-5.1776,0;-5.5373,-5.364,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL106763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106763.sdf