CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110506_t1 (11354)

Formula C₂₀H₂₀N₇O₄

MW 422.42

InChIKey NFGQTLNWTBSECP-DKEWAQMINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.01

logP 0.9282

PSA 144.41

MR 117.172

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.70768

PM7_Total_Energy_ev -5211.82563

PM7_Electronic_Energy_ev -46256.52484

PM7_Dipole_Debye 15.71605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.494

PM7_LUMO_Energy_ev 0.679

PM7_COSMO_Area_square_ang 372.6

PM7_COSMO_Volue_cubic_ang 477.9

PM7_Electron_Affinity_ev -0.679

PM7_Ionization_Energy_ev 5.494

PM7_Energy_Gap_ev 6.173

PM7_Global_Hardness_ev 3.0865

PM7_Global_Softness_ev 0.3239915762190183

PM7_Chemical_Potential_ev -2.4075

PM7_Electronigativity_ev 2.4075

PM7_Back_Donation_Energy_ev -0.771625

PM7_Electrophilicity_ev 0.9389367001457962

OPENEYE_Name 2-[(2~{S})-7-[5~{H}-imidazo[4,5-c]pyridazin-6-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate

SMILES c1cc2c(cc1C(=O)N(C)Cc3[nH]c4ccnnc4n3)CN(C(=O)C(N2)CC(=O)[O-])C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)ccnn2)C

InChI 1/C20H21N7O4/c1-26-9-12-7-11(3-4-13(12)22-15(20(26)31)8-17(28)29)19(30)27(2)10-16-23-14-5-6-21-25-18(14)24-16/h3-7,15,22H,8-10H2,1-2H3,(H,28,29)(H,23,24,25)/p-1/fC20H20N7O4/h23H/q-1

InChI_3D 1S/C20H21N7O4/c1-26-9-12-7-11(3-4-13(12)22-15(20(26)31)8-17(28)29)19(30)27(2)10-16-23-14-5-6-21-25-18(14)24-16/h3-7,15,22H,8-10H2,1-2H3,(H,28,29)(H,23,24,25)/t15-/m0/s1

AuxInfo 1/1/N:17,18,1,2,7,8,3,20,15,19,4,5,6,9,16,12,14,10,13,11,25,24,21,23,22,26,27,30,31,29,28/E:(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;d9;;;s4;;s5;s11;;;s12;s14s16;s9s12;s10;s10d12;s6s16;s8d22;s11s15s17;s13s18s19;d11;d13;d14;s14;s1;s2;s3;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-4.7532,-4.6784,0;-5.7333,-4.904,0;-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;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-3.5594,-3.2829,0;-6.1327,-3.2143,0;-4.6768,-2.0971,0;2.0794,2.1743,0;-6.423,-4.1719,0;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;-4.4103,-5.0423,0;-5.8783,-5.3824,0;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;-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;-3.1208,-3.5231,0;1.8587,2.6229,0;

Duplicates CHEMBL110506_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110506_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110506_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110506_t1.sdf

Formula	C₂₀H₂₀N₇O₄
MW	422.42
InChIKey	NFGQTLNWTBSECP-DKEWAQMINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.01
logP	0.9282
PSA	144.41
MR	117.172
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.70768
PM7_Total_Energy_ev	-5211.82563
PM7_Electronic_Energy_ev	-46256.52484
PM7_Dipole_Debye	15.71605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.494
PM7_LUMO_Energy_ev	0.679
PM7_COSMO_Area_square_ang	372.6
PM7_COSMO_Volue_cubic_ang	477.9
PM7_Electron_Affinity_ev	-0.679
PM7_Ionization_Energy_ev	5.494
PM7_Energy_Gap_ev	6.173
PM7_Global_Hardness_ev	3.0865
PM7_Global_Softness_ev	0.3239915762190183
PM7_Chemical_Potential_ev	-2.4075
PM7_Electronigativity_ev	2.4075
PM7_Back_Donation_Energy_ev	-0.771625
PM7_Electrophilicity_ev	0.9389367001457962
OPENEYE_Name	2-[(2~{S})-7-[5~{H}-imidazo[4,5-c]pyridazin-6-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetate
SMILES	c1cc2c(cc1C(=O)N(C)Cc3[nH]c4ccnnc4n3)CN(C(=O)C(N2)CC(=O)[O-])C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)ccnn2)C
InChI	1/C20H21N7O4/c1-26-9-12-7-11(3-4-13(12)22-15(20(26)31)8-17(28)29)19(30)27(2)10-16-23-14-5-6-21-25-18(14)24-16/h3-7,15,22H,8-10H2,1-2H3,(H,28,29)(H,23,24,25)/p-1/fC20H20N7O4/h23H/q-1
InChI_3D	1S/C20H21N7O4/c1-26-9-12-7-11(3-4-13(12)22-15(20(26)31)8-17(28)29)19(30)27(2)10-16-23-14-5-6-21-25-18(14)24-16/h3-7,15,22H,8-10H2,1-2H3,(H,28,29)(H,23,24,25)/t15-/m0/s1
AuxInfo	1/1/N:17,18,1,2,7,8,3,20,15,19,4,5,6,9,16,12,14,10,13,11,25,24,21,23,22,26,27,30,31,29,28/E:(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;d9;;;s4;;s5;s11;;;s12;s14s16;s9s12;s10;s10d12;s6s16;s8d22;s11s15s17;s13s18s19;d11;d13;d14;s14;s1;s2;s3;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-.2322,.9784,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;1.4584,1.3796,0;-4.7532,-4.6784,0;-5.7333,-4.904,0;-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;4.2937,-.1946,0;-2.4615,.0606,0;-2.9594,-1.5983,0;4.6553,2.9585,0;-3.5594,-3.2829,0;-6.1327,-3.2143,0;-4.6768,-2.0971,0;2.0794,2.1743,0;-6.423,-4.1719,0;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;-4.4103,-5.0423,0;-5.8783,-5.3824,0;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;-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;-3.1208,-3.5231,0;1.8587,2.6229,0;
Duplicates	CHEMBL110506_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110506_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110506_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110506_t1.sdf