CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108490 (9089)

Formula C₂₇H₃₃N₅O₄

MW 491.59

InChIKey AZXHEQRKMBEFRI-GEGNUNMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

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 0.6

logP 3.9446

PSA 118.63

MR 145.357

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.08713

PM7_Total_Energy_ev -5874.49709

PM7_Electronic_Energy_ev -59280.88941

PM7_Dipole_Debye 4.71013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 472.39

PM7_COSMO_Volue_cubic_ang 605.39

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.5632400581959263

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

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

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCC(C)(C)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C

InChI 1/C27H33N5O4/c1-27(2,3)11-12-32-15-18-13-17(9-10-19(18)28-22(26(32)36)14-24(33)34)25(35)31(4)16-23-29-20-7-5-6-8-21(20)30-23/h5-10,13,22,28H,11-12,14-16H2,1-4H3,(H,29,30)(H,33,34)/f/h29,33H

InChI_3D 1S/C27H33N5O4/c1-27(2,3)11-12-32-15-18-13-17(9-10-19(18)28-22(26(32)36)14-24(33)34)25(35)31(4)16-23-29-20-7-5-6-8-21(20)30-23/h5-10,13,22,28H,11-12,14-16H2,1-4H3,(H,29,30)(H,33,34)/t22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,1,2,4,5,3,6,25,26,7,24,17,23,8,9,12,10,11,18,13,16,15,14,27,30,28,29,32,31,35,36,34,33/E:(1,2,3)(5,6)(7,8)(20,21)(29,30)(33,34)/F:19,20,21,22,2,1,5,4,3,6,25,26,7,24,17,23,8,9,12,11,10,18,13,16,15,14,27,30,29,28,32,31,36,35,34,33/E:(1,2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;;;;;s13;s16s18;;s25;s19s20s21s25;s10d13;s11s13;s12s18;s14s17s26;s15s22s23;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s36;/rC:-6.423,-4.1719,0;-5.7333,-4.904,0;-.2322,.9784,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-3.6872,-2.2841,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;6.6542,-2.0461,0;5.2502,-2.2157,0;6.4846,-.6421,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;5.0806,-.8117,0;4.2937,-.1946,0;5.8674,-1.4289,0;-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;-6.9098,-4.2863,0;-5.8783,-5.3824,0;-.711,1.1223,0;-6.4758,-2.8506,0;-4.4103,-5.0423,0;.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;4.8568,-1.9072,0;5.6436,-2.5243,0;4.9416,-2.6092,0;6.0911,-.3335,0;6.878,-.9507,0;6.7931,-.2487,0;-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;5.3891,-.4183,0;4.772,-1.2052,0;3.9851,-.588,0;4.6023,.1988,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL108490

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108490.sdf

Formula	C₂₇H₃₃N₅O₄
MW	491.59
InChIKey	AZXHEQRKMBEFRI-GEGNUNMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
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	0.6
logP	3.9446
PSA	118.63
MR	145.357
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.08713
PM7_Total_Energy_ev	-5874.49709
PM7_Electronic_Energy_ev	-59280.88941
PM7_Dipole_Debye	4.71013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	472.39
PM7_COSMO_Volue_cubic_ang	605.39
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.5632400581959263
OPENEYE_Name	2-[(2~{S})-7-[1~{H}-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-(3,3-dimethylbutyl)-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)nc([nH]2)CN(C(=O)c3ccc4c(c3)CN(C(=O)C(N4)CC(=O)O)CCC(C)(C)C)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCC(C)(C)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
InChI	1/C27H33N5O4/c1-27(2,3)11-12-32-15-18-13-17(9-10-19(18)28-22(26(32)36)14-24(33)34)25(35)31(4)16-23-29-20-7-5-6-8-21(20)30-23/h5-10,13,22,28H,11-12,14-16H2,1-4H3,(H,29,30)(H,33,34)/f/h29,33H
InChI_3D	1S/C27H33N5O4/c1-27(2,3)11-12-32-15-18-13-17(9-10-19(18)28-22(26(32)36)14-24(33)34)25(35)31(4)16-23-29-20-7-5-6-8-21(20)30-23/h5-10,13,22,28H,11-12,14-16H2,1-4H3,(H,29,30)(H,33,34)/t22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,1,2,4,5,3,6,25,26,7,24,17,23,8,9,12,10,11,18,13,16,15,14,27,30,28,29,32,31,35,36,34,33/E:(1,2,3)(5,6)(7,8)(20,21)(29,30)(33,34)/F:19,20,21,22,2,1,5,4,3,6,25,26,7,24,17,23,8,9,12,11,10,18,13,16,15,14,27,30,29,28,32,31,36,35,34,33/E:(1,2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;;;;;s13;s16s18;;s25;s19s20s21s25;s10d13;s11s13;s12s18;s14s17s26;s15s22s23;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s36;/rC:-6.423,-4.1719,0;-5.7333,-4.904,0;-.2322,.9784,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-5.1604,-2.9805,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-3.6872,-2.2841,0;3.7246,1.4039,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;6.6542,-2.0461,0;5.2502,-2.2157,0;6.4846,-.6421,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;5.0806,-.8117,0;4.2937,-.1946,0;5.8674,-1.4289,0;-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;-6.9098,-4.2863,0;-5.8783,-5.3824,0;-.711,1.1223,0;-6.4758,-2.8506,0;-4.4103,-5.0423,0;.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;4.8568,-1.9072,0;5.6436,-2.5243,0;4.9416,-2.6092,0;6.0911,-.3335,0;6.878,-.9507,0;6.7931,-.2487,0;-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;5.3891,-.4183,0;4.772,-1.2052,0;3.9851,-.588,0;4.6023,.1988,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL108490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108490.sdf