CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110517 (11370)

Formula C₂₉H₂₇N₇O₄

MW 537.58

InChIKey JSOMTIGKDWXVCJ-VKSMCTCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.29

logP 3.5849

PSA 147.31

MR 155.72

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.89018

PM7_Total_Energy_ev -6410.35035

PM7_Electronic_Energy_ev -64435.08631

PM7_Dipole_Debye 3.6834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 488.26

PM7_COSMO_Volue_cubic_ang 616.08

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.7051136363636363

OPENEYE_Name 2-[(2~{S})-7-[bis(1~{H}-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-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)C)Cc5nc6ccccc6[nH]5

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

InChI 1/C29H27N7O4/c1-35-14-18-12-17(10-11-19(18)30-24(29(35)40)13-27(37)38)28(39)36(15-25-31-20-6-2-3-7-21(20)32-25)16-26-33-22-8-4-5-9-23(22)34-26/h2-12,24,30H,13-16H2,1H3,(H,31,32)(H,33,34)(H,37,38)/f/h31,33,37H

InChI_3D 1S/C29H27N7O4/c1-35-14-18-12-17(10-11-19(18)30-24(29(35)40)13-27(37)38)28(39)36(15-25-31-20-6-2-3-7-21(20)32-25)16-26-33-22-8-4-5-9-23(22)34-26/h2-12,24,30H,13-16H2,1H3,(H,31,32)(H,33,34)(H,37,38)/t24-/m0/s1

AuxInfo 1/1/N:26,1,3,2,4,6,8,7,9,5,10,11,29,24,27,28,12,13,18,14,16,15,17,25,19,20,23,22,21,34,30,32,31,33,35,36,39,40,38,37/E:(2,3,4,5)(6,7,8,9)(15,16)(20,21,22,23)(25,26)(31,32,33,34)(37,38)/gE:(1,2)/F:26,3,1,4,2,8,6,9,7,5,10,11,29,24,27,28,12,13,18,16,14,17,15,25,19,20,23,22,21,34,32,30,33,31,35,36,40,39,38,37/E:(2,4)(3,5)(6,8)(7,9)(15,16)(20,22)(21,23)(25,26)(31,33)(32,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4;d5;;s5d11;s11;d6;d7;d8s14;d9s15;s10d13;;;;s12;;s13;s21;;s19;s20;s23s25;s14d19;s15d20;s16s19;s17s20;s18s25;s21s24s26;s22s27s28;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;s34;s40;/rC:-2.9584,4.347,0;-6.423,-4.1719,0;-3.9373,4.1157,0;-5.7333,-4.904,0;-.2322,.9784,0;-2.2742,3.6168,0;-6.1327,-3.2143,0;-4.2319,3.1541,0;-4.7532,-4.6784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.5579,2.6579,0;-5.1604,-2.9805,0;-3.538,2.4262,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-2.6914,1.0338,0;-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;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-2.0346,1.7973,0;-4.6768,-2.0971,0;-3.6203,1.4226,0;-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;-2.8141,4.8257,0;-6.9098,-4.2863,0;-4.2791,4.4806,0;-5.8783,-5.3824,0;-.711,1.1223,0;-1.7877,3.7321,0;-6.4758,-2.8506,0;-4.7185,3.0391,0;-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;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-2.9481,-.0544,0;-1.9749,.1756,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;-4.0476,1.1628,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates CHEMBL110517

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110517.sdf

Formula	C₂₉H₂₇N₇O₄
MW	537.58
InChIKey	JSOMTIGKDWXVCJ-VKSMCTCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.29
logP	3.5849
PSA	147.31
MR	155.72
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.89018
PM7_Total_Energy_ev	-6410.35035
PM7_Electronic_Energy_ev	-64435.08631
PM7_Dipole_Debye	3.6834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	488.26
PM7_COSMO_Volue_cubic_ang	616.08
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.7051136363636363
OPENEYE_Name	2-[(2~{S})-7-[bis(1~{H}-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-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)C)Cc5nc6ccccc6[nH]5
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2
InChI	1/C29H27N7O4/c1-35-14-18-12-17(10-11-19(18)30-24(29(35)40)13-27(37)38)28(39)36(15-25-31-20-6-2-3-7-21(20)32-25)16-26-33-22-8-4-5-9-23(22)34-26/h2-12,24,30H,13-16H2,1H3,(H,31,32)(H,33,34)(H,37,38)/f/h31,33,37H
InChI_3D	1S/C29H27N7O4/c1-35-14-18-12-17(10-11-19(18)30-24(29(35)40)13-27(37)38)28(39)36(15-25-31-20-6-2-3-7-21(20)32-25)16-26-33-22-8-4-5-9-23(22)34-26/h2-12,24,30H,13-16H2,1H3,(H,31,32)(H,33,34)(H,37,38)/t24-/m0/s1
AuxInfo	1/1/N:26,1,3,2,4,6,8,7,9,5,10,11,29,24,27,28,12,13,18,14,16,15,17,25,19,20,23,22,21,34,30,32,31,33,35,36,39,40,38,37/E:(2,3,4,5)(6,7,8,9)(15,16)(20,21,22,23)(25,26)(31,32,33,34)(37,38)/gE:(1,2)/F:26,3,1,4,2,8,6,9,7,5,10,11,29,24,27,28,12,13,18,16,14,17,15,25,19,20,23,22,21,34,32,30,33,31,35,36,40,39,38,37/E:(2,4)(3,5)(6,8)(7,9)(15,16)(20,22)(21,23)(25,26)(31,33)(32,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4;d5;;s5d11;s11;d6;d7;d8s14;d9s15;s10d13;;;;s12;;s13;s21;;s19;s20;s23s25;s14d19;s15d20;s16s19;s17s20;s18s25;s21s24s26;s22s27s28;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;s34;s40;/rC:-2.9584,4.347,0;-6.423,-4.1719,0;-3.9373,4.1157,0;-5.7333,-4.904,0;-.2322,.9784,0;-2.2742,3.6168,0;-6.1327,-3.2143,0;-4.2319,3.1541,0;-4.7532,-4.6784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.5579,2.6579,0;-5.1604,-2.9805,0;-3.538,2.4262,0;-4.4698,-3.7134,0;1.4584,1.3796,0;-2.6914,1.0338,0;-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;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-2.0346,1.7973,0;-4.6768,-2.0971,0;-3.6203,1.4226,0;-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;-2.8141,4.8257,0;-6.9098,-4.2863,0;-4.2791,4.4806,0;-5.8783,-5.3824,0;-.711,1.1223,0;-1.7877,3.7321,0;-6.4758,-2.8506,0;-4.7185,3.0391,0;-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;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-2.9481,-.0544,0;-1.9749,.1756,0;-2.6165,-1.9623,0;-3.3022,-1.2344,0;4.8773,2.5105,0;4.4333,3.4065,0;-4.0476,1.1628,0;-3.1208,-3.5231,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	CHEMBL110517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110517.sdf