CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109003 (9647)

Formula C₂₉H₂₉N₅O₄

MW 511.58

InChIKey BXJLQGWJERMQBC-UKPSDQQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

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 1

XLogP3 0

XLogP 0.17

logP 3.7511

PSA 118.63

MR 150.876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.75693

PM7_Total_Energy_ev -6065.29577

PM7_Electronic_Energy_ev -60841.60562

PM7_Dipole_Debye 5.29701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 480.25

PM7_COSMO_Volue_cubic_ang 618.06

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.605909746529873

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

SMILES c1ccc(cc1)CCN2C(=O)C(Nc3ccc(cc3C2)C(=O)N(C)Cc4nc5ccccc5[nH]4)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCc1ccccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C

InChI 1/C29H29N5O4/c1-33(18-26-31-23-9-5-6-10-24(23)32-26)28(37)20-11-12-22-21(15-20)17-34(14-13-19-7-3-2-4-8-19)29(38)25(30-22)16-27(35)36/h2-12,15,25,30H,13-14,16-18H2,1H3,(H,31,32)(H,35,36)/f/h31,35H

InChI_3D 1S/C29H29N5O4/c1-33(18-26-31-23-9-5-6-10-24(23)32-26)28(37)20-11-12-22-21(15-20)17-34(14-13-19-7-3-2-4-8-19)29(38)25(30-22)16-27(35)36/h2-12,15,25,30H,13-14,16-18H2,1H3,(H,31,32)(H,35,36)/t25-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,5,7,8,9,10,6,11,26,29,12,28,23,27,15,13,14,18,16,17,24,19,22,21,20,32,30,31,34,33,37,38,36,35/E:(3,4)(5,6)(7,8)(9,10)(23,24)(31,32)(35,36)/F:25,1,2,3,5,4,7,8,10,9,6,11,26,29,12,28,23,27,15,13,14,18,17,16,24,19,22,21,20,32,31,30,34,33,38,37,36,35/E:(3,4)(7,8)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6d12;s12;d7s8;d9;d10s16;s11d14;;;s13;;s14;s20;;s15;s19;s22s24;s26;s16d19;s17s19;s18s24;s20s23s29;s21s25s27;d20;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s38;/rC:7.4492,-2.6697,0;6.5224,-3.0452,0;7.5932,-1.6801,0;-6.423,-4.1719,0;-5.7333,-4.904,0;-.2322,.9784,0;5.7315,-2.4248,0;6.8023,-1.0597,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;5.8674,-1.4289,0;-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;-2.4615,.0606,0;5.0806,-.8117,0;-2.9594,-1.5983,0;4.6553,2.9585,0;4.2937,-.1946,0;-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;7.8426,-2.9783,0;6.4526,-3.5403,0;8.0574,-1.4943,0;-6.9098,-4.2863,0;-5.8783,-5.3824,0;-.711,1.1223,0;5.2681,-2.6126,0;6.8743,-.5649,0;-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;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;4.772,-1.2052,0;5.3891,-.4183,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL109003

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109003.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109003.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109003.sdf

Formula	C₂₉H₂₉N₅O₄
MW	511.58
InChIKey	BXJLQGWJERMQBC-UKPSDQQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
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	1
XLogP3	0
XLogP	0.17
logP	3.7511
PSA	118.63
MR	150.876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.75693
PM7_Total_Energy_ev	-6065.29577
PM7_Electronic_Energy_ev	-60841.60562
PM7_Dipole_Debye	5.29701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	480.25
PM7_COSMO_Volue_cubic_ang	618.06
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.605909746529873
OPENEYE_Name	2-[(2~{S})-7-[1~{H}-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc(cc1)CCN2C(=O)C(Nc3ccc(cc3C2)C(=O)N(C)Cc4nc5ccccc5[nH]4)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)CCc1ccccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
InChI	1/C29H29N5O4/c1-33(18-26-31-23-9-5-6-10-24(23)32-26)28(37)20-11-12-22-21(15-20)17-34(14-13-19-7-3-2-4-8-19)29(38)25(30-22)16-27(35)36/h2-12,15,25,30H,13-14,16-18H2,1H3,(H,31,32)(H,35,36)/f/h31,35H
InChI_3D	1S/C29H29N5O4/c1-33(18-26-31-23-9-5-6-10-24(23)32-26)28(37)20-11-12-22-21(15-20)17-34(14-13-19-7-3-2-4-8-19)29(38)25(30-22)16-27(35)36/h2-12,15,25,30H,13-14,16-18H2,1H3,(H,31,32)(H,35,36)/t25-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,5,7,8,9,10,6,11,26,29,12,28,23,27,15,13,14,18,16,17,24,19,22,21,20,32,30,31,34,33,37,38,36,35/E:(3,4)(5,6)(7,8)(9,10)(23,24)(31,32)(35,36)/F:25,1,2,3,5,4,7,8,10,9,6,11,26,29,12,28,23,27,15,13,14,18,17,16,24,19,22,21,20,32,31,30,34,33,38,37,36,35/E:(3,4)(7,8)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6d12;s12;d7s8;d9;d10s16;s11d14;;;s13;;s14;s20;;s15;s19;s22s24;s26;s16d19;s17s19;s18s24;s20s23s29;s21s25s27;d20;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s38;/rC:7.4492,-2.6697,0;6.5224,-3.0452,0;7.5932,-1.6801,0;-6.423,-4.1719,0;-5.7333,-4.904,0;-.2322,.9784,0;5.7315,-2.4248,0;6.8023,-1.0597,0;-6.1327,-3.2143,0;-4.7532,-4.6784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;5.8674,-1.4289,0;-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;-2.4615,.0606,0;5.0806,-.8117,0;-2.9594,-1.5983,0;4.6553,2.9585,0;4.2937,-.1946,0;-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;7.8426,-2.9783,0;6.4526,-3.5403,0;8.0574,-1.4943,0;-6.9098,-4.2863,0;-5.8783,-5.3824,0;-.711,1.1223,0;5.2681,-2.6126,0;6.8743,-.5649,0;-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;-1.9749,.1756,0;-2.9481,-.0544,0;-2.5764,.5472,0;4.772,-1.2052,0;5.3891,-.4183,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;3.9851,-.588,0;4.6023,.1988,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL109003
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109003.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109003.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109003.sdf