CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110520_t1 (11376)

Formula C₂₃H₂₅N₆O₄

MW 449.49

InChIKey DOPHFAZXVAQXOW-DTCRZPCNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 2.3118

PSA 131.52

MR 128.991

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.40783

PM7_Total_Energy_ev -5462.83822

PM7_Electronic_Energy_ev -48237.59816

PM7_Dipole_Debye 24.29388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.34

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 442.14

PM7_COSMO_Volue_cubic_ang 523.82

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 5.34

PM7_Energy_Gap_ev 6.065

PM7_Global_Hardness_ev 3.0325

PM7_Global_Softness_ev 0.3297609233305853

PM7_Chemical_Potential_ev -2.3075

PM7_Electronigativity_ev 2.3075

PM7_Back_Donation_Energy_ev -0.758125

PM7_Electrophilicity_ev 0.8779152926628194

OPENEYE_Name 2-[(2~{S})-7-[1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl(methyl)carbamoyl]-4-isopropyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate

SMILES c1cc2c(cc1C(=O)N(C)Cc3[nH]c4cccnc4n3)CN(C(=O)C(N2)CC(=O)[O-])C(C)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C(C)C)C(=O)N(Cc1nc2c([nH]1)cccn2)C

InChI 1/C23H26N6O4/c1-13(2)29-11-15-9-14(6-7-16(15)25-18(23(29)33)10-20(30)31)22(32)28(3)12-19-26-17-5-4-8-24-21(17)27-19/h4-9,13,18,25H,10-12H2,1-3H3,(H,30,31)(H,24,26,27)/p-1/fC23H25N6O4/h26H/q-1

InChI_3D 1S/C23H26N6O4/c1-13(2)29-11-15-9-14(6-7-16(15)25-18(23(29)33)10-20(30)31)22(32)28(3)12-19-26-17-5-4-8-24-21(17)27-19/h4-9,13,18,25H,10-12H2,1-3H3,(H,30,31)(H,24,26,27)/t18-/m0/s1

AuxInfo 1/1/N:18,19,20,7,8,1,2,9,3,22,16,21,23,4,5,6,10,17,13,15,11,14,12,27,26,24,25,29,28,32,33,31,30/E:(1,2)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d10;;;s4;;s5;s12;;;;s13;s15s17;s18s19;s10s13;s11d13;s6s17;d9s11;s12s16s23;s14s20s21;d12;d14;d15;s15;s1;s2;s3;s7;s8;s9;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.7333,-4.904,0;-4.7532,-4.6784,0;-6.423,-4.1719,0;-4.4698,-3.7134,0;-5.1604,-2.9805,0;3.7246,1.4039,0;-3.6872,-2.2841,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;5.6707,-1.2746,0;5.501,.1294,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;4.8838,-.6575,0;-3.5594,-3.2829,0;-4.6768,-2.0971,0;2.0794,2.1743,0;-6.1327,-3.2143,0;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;-5.8783,-5.3824,0;-4.4103,-5.0423,0;-6.9098,-4.2863,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;5.9793,-.8812,0;5.3621,-1.668,0;6.0641,-1.5832,0;5.1076,.438,0;5.8944,-.1792,0;5.8096,.5228,0;-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;4.5753,-1.0509,0;-3.1208,-3.5231,0;1.8587,2.6229,0;

Duplicates CHEMBL110520_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110520_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110520_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110520_t1.sdf

Formula	C₂₃H₂₅N₆O₄
MW	449.49
InChIKey	DOPHFAZXVAQXOW-DTCRZPCNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	2.3118
PSA	131.52
MR	128.991
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.40783
PM7_Total_Energy_ev	-5462.83822
PM7_Electronic_Energy_ev	-48237.59816
PM7_Dipole_Debye	24.29388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.34
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	442.14
PM7_COSMO_Volue_cubic_ang	523.82
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	5.34
PM7_Energy_Gap_ev	6.065
PM7_Global_Hardness_ev	3.0325
PM7_Global_Softness_ev	0.3297609233305853
PM7_Chemical_Potential_ev	-2.3075
PM7_Electronigativity_ev	2.3075
PM7_Back_Donation_Energy_ev	-0.758125
PM7_Electrophilicity_ev	0.8779152926628194
OPENEYE_Name	2-[(2~{S})-7-[1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl(methyl)carbamoyl]-4-isopropyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate
SMILES	c1cc2c(cc1C(=O)N(C)Cc3[nH]c4cccnc4n3)CN(C(=O)C(N2)CC(=O)[O-])C(C)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C(C)C)C(=O)N(Cc1nc2c([nH]1)cccn2)C
InChI	1/C23H26N6O4/c1-13(2)29-11-15-9-14(6-7-16(15)25-18(23(29)33)10-20(30)31)22(32)28(3)12-19-26-17-5-4-8-24-21(17)27-19/h4-9,13,18,25H,10-12H2,1-3H3,(H,30,31)(H,24,26,27)/p-1/fC23H25N6O4/h26H/q-1
InChI_3D	1S/C23H26N6O4/c1-13(2)29-11-15-9-14(6-7-16(15)25-18(23(29)33)10-20(30)31)22(32)28(3)12-19-26-17-5-4-8-24-21(17)27-19/h4-9,13,18,25H,10-12H2,1-3H3,(H,30,31)(H,24,26,27)/t18-/m0/s1
AuxInfo	1/1/N:18,19,20,7,8,1,2,9,3,22,16,21,23,4,5,6,10,17,13,15,11,14,12,27,26,24,25,29,28,32,33,31,30/E:(1,2)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d10;;;s4;;s5;s12;;;;s13;s15s17;s18s19;s10s13;s11d13;s6s17;d9s11;s12s16s23;s14s20s21;d12;d14;d15;s15;s1;s2;s3;s7;s8;s9;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-5.7333,-4.904,0;-4.7532,-4.6784,0;-6.423,-4.1719,0;-4.4698,-3.7134,0;-5.1604,-2.9805,0;3.7246,1.4039,0;-3.6872,-2.2841,0;-1.2737,-1.2001,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;5.6707,-1.2746,0;5.501,.1294,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;4.8838,-.6575,0;-3.5594,-3.2829,0;-4.6768,-2.0971,0;2.0794,2.1743,0;-6.1327,-3.2143,0;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;-5.8783,-5.3824,0;-4.4103,-5.0423,0;-6.9098,-4.2863,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;5.9793,-.8812,0;5.3621,-1.668,0;6.0641,-1.5832,0;5.1076,.438,0;5.8944,-.1792,0;5.8096,.5228,0;-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;4.5753,-1.0509,0;-3.1208,-3.5231,0;1.8587,2.6229,0;
Duplicates	CHEMBL110520_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110520_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110520_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110520_t1.sdf