CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108366 (8938)

Formula C₂₉H₂₇N₅O₆

MW 541.56

InChIKey IHQOFYRMKAQGIT-NQSWKJKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.31

logP 3.5285

PSA 145.88

MR 152.037

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.79571

PM7_Total_Energy_ev -6628.3852

PM7_Electronic_Energy_ev -64619.66421

PM7_Dipole_Debye 2.50227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 494.19

PM7_COSMO_Volue_cubic_ang 634.64

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.6055365890626896

OPENEYE_Name 2-[(2~{S})-7-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-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)CCc5ccc6c(c5)OCO6

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCc1ccc2c(c1)OCO2)C(=O)NCc1nc2c([nH]1)cccc2

InChI 1/C29H27N5O6/c35-27(36)13-23-29(38)34(10-9-17-5-8-24-25(11-17)40-16-39-24)15-19-12-18(6-7-20(19)31-23)28(37)30-14-26-32-21-3-1-2-4-22(21)33-26/h1-8,11-12,23,31H,9-10,13-16H2,(H,30,37)(H,32,33)(H,35,36)/f/h30,32,35H

InChI_3D 1S/C29H27N5O6/c35-27(36)13-23-29(38)34(10-9-17-5-8-24-25(11-17)40-16-39-24)15-19-12-18(6-7-20(19)31-23)28(37)30-14-26-32-21-3-1-2-4-22(21)33-26/h1-8,11-12,23,31H,9-10,13-16H2,(H,30,37)(H,32,33)(H,35,36)/t23-/m0/s1

AuxInfo 1/1/N:1,2,5,6,4,3,7,8,26,29,10,9,28,27,23,24,13,11,12,16,14,15,25,17,18,19,22,21,20,34,32,30,31,33,37,40,36,35,38,39/E:(1,2)(3,4)(21,22)(32,33)(35,36)/F:2,1,6,5,4,3,7,8,26,29,10,9,28,27,23,24,13,11,12,16,15,14,25,17,18,19,22,21,20,34,32,31,30,33,40,37,36,35,38,39/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3d9;s9;s4d10;d5;d6s14;s7d12;s8;s10d17;;;s11;;s12;;s20;s13;s19;s22s25;s26;s14d19;s15s19;s16s25;s20s23s29;s21s27;d20;d21;d22;s17s24;s18s24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s34;s40;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;6.8012,-1.0552,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;7.5952,-1.6724,0;.9648,-.2906,0;5.7276,-2.4198,0;;1.6906,.4013,0;5.8674,-1.4289,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;1.4584,1.3796,0;7.4462,-2.667,0;6.5111,-3.0411,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;7.5544,-4.293,0;3.0873,2.1814,0;5.0806,-.8117,0;-1.2257,-2.3447,0;4.6553,2.9585,0;4.2937,-.1946,0;-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;8.0907,-3.4407,0;6.578,-4.046,0;5.6148,4.4005,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;6.871,-.5601,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;8.0594,-1.4867,0;1.081,-.7769,0;5.2633,-2.6053,0;2.9181,-.4119,0;2.2949,-.4187,0;8.0031,-4.5136,0;7.3818,-4.7622,0;2.9716,2.6678,0;4.772,-1.2052,0;5.3891,-.4183,0;-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;-3.1566,-2.3914,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;

Duplicates CHEMBL108366

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108366.sdf

Formula	C₂₉H₂₇N₅O₆
MW	541.56
InChIKey	IHQOFYRMKAQGIT-NQSWKJKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.31
logP	3.5285
PSA	145.88
MR	152.037
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.79571
PM7_Total_Energy_ev	-6628.3852
PM7_Electronic_Energy_ev	-64619.66421
PM7_Dipole_Debye	2.50227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	494.19
PM7_COSMO_Volue_cubic_ang	634.64
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.6055365890626896
OPENEYE_Name	2-[(2~{S})-7-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-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)CCc5ccc6c(c5)OCO6
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCc1ccc2c(c1)OCO2)C(=O)NCc1nc2c([nH]1)cccc2
InChI	1/C29H27N5O6/c35-27(36)13-23-29(38)34(10-9-17-5-8-24-25(11-17)40-16-39-24)15-19-12-18(6-7-20(19)31-23)28(37)30-14-26-32-21-3-1-2-4-22(21)33-26/h1-8,11-12,23,31H,9-10,13-16H2,(H,30,37)(H,32,33)(H,35,36)/f/h30,32,35H
InChI_3D	1S/C29H27N5O6/c35-27(36)13-23-29(38)34(10-9-17-5-8-24-25(11-17)40-16-39-24)15-19-12-18(6-7-20(19)31-23)28(37)30-14-26-32-21-3-1-2-4-22(21)33-26/h1-8,11-12,23,31H,9-10,13-16H2,(H,30,37)(H,32,33)(H,35,36)/t23-/m0/s1
AuxInfo	1/1/N:1,2,5,6,4,3,7,8,26,29,10,9,28,27,23,24,13,11,12,16,14,15,25,17,18,19,22,21,20,34,32,30,31,33,37,40,36,35,38,39/E:(1,2)(3,4)(21,22)(32,33)(35,36)/F:2,1,6,5,4,3,7,8,26,29,10,9,28,27,23,24,13,11,12,16,15,14,25,17,18,19,22,21,20,34,32,31,30,33,40,37,36,35,38,39/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3d9;s9;s4d10;d5;d6s14;s7d12;s8;s10d17;;;s11;;s12;;s20;s13;s19;s22s25;s26;s14d19;s15s19;s16s25;s20s23s29;s21s27;d20;d21;d22;s17s24;s18s24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s34;s40;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;6.8012,-1.0552,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;7.5952,-1.6724,0;.9648,-.2906,0;5.7276,-2.4198,0;;1.6906,.4013,0;5.8674,-1.4289,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;1.4584,1.3796,0;7.4462,-2.667,0;6.5111,-3.0411,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;7.5544,-4.293,0;3.0873,2.1814,0;5.0806,-.8117,0;-1.2257,-2.3447,0;4.6553,2.9585,0;4.2937,-.1946,0;-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;8.0907,-3.4407,0;6.578,-4.046,0;5.6148,4.4005,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;6.871,-.5601,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;8.0594,-1.4867,0;1.081,-.7769,0;5.2633,-2.6053,0;2.9181,-.4119,0;2.2949,-.4187,0;8.0031,-4.5136,0;7.3818,-4.7622,0;2.9716,2.6678,0;4.772,-1.2052,0;5.3891,-.4183,0;-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;-3.1566,-2.3914,0;1.8587,2.6229,0;-.019,-1.8027,0;6.0628,4.6225,0;
Duplicates	CHEMBL108366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108366.sdf