CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197836 (2540736)

Formula C₂₃H₂₀N₄O₃

MW 400.44

InChIKey ZKBSYSYTCNWGTP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.6062

PSA 80.34

MR 116.494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.57447

PM7_Total_Energy_ev -4723.56376

PM7_Electronic_Energy_ev -38960.29131

PM7_Dipole_Debye 5.64374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 395.35

PM7_COSMO_Volue_cubic_ang 466.83

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 3.301740020470829

OPENEYE_Name 4-[(3-methoxyphenyl)methyl]-8-(5~{H}-pyrrolo[2,3-b]pyrazin-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cnc5c(n4)cc[nH]5

Canonical_SMILES COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(n1)cc[nH]2

InChI 1/C23H20N4O3/c1-29-17-4-2-3-15(11-17)14-27-9-10-30-21-12-16(5-6-18(21)23(27)28)20-13-25-22-19(26-20)7-8-24-22/h2-8,11-13H,9-10,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H20N4O3/c1-29-17-4-2-3-15(11-17)14-27-9-10-30-21-12-16(5-6-18(21)23(27)28)20-13-25-22-19(26-20)7-8-24-22/h2-8,11-13H,9-10,14H2,1H3,(H,24,25)

AuxInfo 1/1/N:22,1,4,5,2,3,6,10,20,21,8,7,9,23,13,11,16,12,14,17,15,18,19,26,24,25,27,28,30,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;d6;s2d7;s3;s4d8;s6;s7d12;d5s8;d9s11;s14;s12;;s20;;s13;s9d18;d14s17;s10s18;s19s20s23;d19;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;5.8828,-3.5064,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.6945,-.5132,0;6.8838,-3.6174,0;3.9567,-.5076,0;2.222,.5029,0;-.8103,2.4782,0;5.679,-2.5202,0;2.2192,-.5026,0;-2.4354,3.1111,0;4.8206,-1.0112,0;6.554,-2.0215,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;6.5655,-1.0159,0;4.8178,-2.0119,0;7.2985,-2.6997,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;5.5461,-3.8761,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6958,-.0132,0;7.1314,-4.0517,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.7881,-2.5985,0;

Duplicates CHEMBL5197836

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197836.sdf

Formula	C₂₃H₂₀N₄O₃
MW	400.44
InChIKey	ZKBSYSYTCNWGTP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.6062
PSA	80.34
MR	116.494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.57447
PM7_Total_Energy_ev	-4723.56376
PM7_Electronic_Energy_ev	-38960.29131
PM7_Dipole_Debye	5.64374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	395.35
PM7_COSMO_Volue_cubic_ang	466.83
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	3.301740020470829
OPENEYE_Name	4-[(3-methoxyphenyl)methyl]-8-(5~{H}-pyrrolo[2,3-b]pyrazin-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cnc5c(n4)cc[nH]5
Canonical_SMILES	COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(n1)cc[nH]2
InChI	1/C23H20N4O3/c1-29-17-4-2-3-15(11-17)14-27-9-10-30-21-12-16(5-6-18(21)23(27)28)20-13-25-22-19(26-20)7-8-24-22/h2-8,11-13H,9-10,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H20N4O3/c1-29-17-4-2-3-15(11-17)14-27-9-10-30-21-12-16(5-6-18(21)23(27)28)20-13-25-22-19(26-20)7-8-24-22/h2-8,11-13H,9-10,14H2,1H3,(H,24,25)
AuxInfo	1/1/N:22,1,4,5,2,3,6,10,20,21,8,7,9,23,13,11,16,12,14,17,15,18,19,26,24,25,27,28,30,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;d6;s2d7;s3;s4d8;s6;s7d12;d5s8;d9s11;s14;s12;;s20;;s13;s9d18;d14s17;s10s18;s19s20s23;d19;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;5.8828,-3.5064,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.6945,-.5132,0;6.8838,-3.6174,0;3.9567,-.5076,0;2.222,.5029,0;-.8103,2.4782,0;5.679,-2.5202,0;2.2192,-.5026,0;-2.4354,3.1111,0;4.8206,-1.0112,0;6.554,-2.0215,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;6.5655,-1.0159,0;4.8178,-2.0119,0;7.2985,-2.6997,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;5.5461,-3.8761,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6958,-.0132,0;7.1314,-4.0517,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.7881,-2.5985,0;
Duplicates	CHEMBL5197836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197836.sdf