CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185269 (2527034)

Formula C₂₄H₂₁N₃O₃

MW 399.45

InChIKey KDLHGKJANPEAJT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.2112

PSA 67.45

MR 118.699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.23381

PM7_Total_Energy_ev -4674.28665

PM7_Electronic_Energy_ev -39307.31006

PM7_Dipole_Debye 3.1911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 397.08

PM7_COSMO_Volue_cubic_ang 473.94

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 2.8885379532882607

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

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4c[nH]c5c4cccn5

Canonical_SMILES COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1c[nH]c2c1cccn2

InChI 1/C24H21N3O3/c1-29-18-5-2-4-16(12-18)15-27-10-11-30-22-13-17(7-8-20(22)24(27)28)21-14-26-23-19(21)6-3-9-25-23/h2-9,12-14H,10-11,15H2,1H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H21N3O3/c1-29-18-5-2-4-16(12-18)15-27-10-11-30-22-13-17(7-8-20(22)24(27)28)21-14-26-23-19(21)6-3-9-25-23/h2-9,12-14H,10-11,15H2,1H3,(H,25,26)

AuxInfo 1/1/N:23,1,2,6,7,3,4,5,10,21,22,9,8,11,24,16,13,18,12,15,14,17,19,20,25,26,27,28,30,29/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;d1;s1;;;s2;;s3;s4d8;d11s12s13;s5;s6d9;s8d15;d7s9;d12;s15;;s21;;s16;d10s19;s11s19;s20s21s24;d20;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s23;s24;s24;s26;/rC:-1.0683,4.1939,0;4.5535,-3.7097,0;4.2411,-2.7538,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.5364,-3.923,0;5.7422,-.6054,0;4.9215,-2.0132,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;5.9057,-2.2267,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;6.207,-3.1803,0;6.413,-1.3567,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.8847,4.659,0;4.2184,-4.0809,0;3.7525,-2.6478,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6896,-4.3989,0;5.8482,-.1167,0;-.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;6.9105,-1.3065,0;

Duplicates CHEMBL5185269

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185269.sdf

Formula	C₂₄H₂₁N₃O₃
MW	399.45
InChIKey	KDLHGKJANPEAJT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.2112
PSA	67.45
MR	118.699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.23381
PM7_Total_Energy_ev	-4674.28665
PM7_Electronic_Energy_ev	-39307.31006
PM7_Dipole_Debye	3.1911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	397.08
PM7_COSMO_Volue_cubic_ang	473.94
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	2.8885379532882607
OPENEYE_Name	4-[(3-methoxyphenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4c[nH]c5c4cccn5
Canonical_SMILES	COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1c[nH]c2c1cccn2
InChI	1/C24H21N3O3/c1-29-18-5-2-4-16(12-18)15-27-10-11-30-22-13-17(7-8-20(22)24(27)28)21-14-26-23-19(21)6-3-9-25-23/h2-9,12-14H,10-11,15H2,1H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H21N3O3/c1-29-18-5-2-4-16(12-18)15-27-10-11-30-22-13-17(7-8-20(22)24(27)28)21-14-26-23-19(21)6-3-9-25-23/h2-9,12-14H,10-11,15H2,1H3,(H,25,26)
AuxInfo	1/1/N:23,1,2,6,7,3,4,5,10,21,22,9,8,11,24,16,13,18,12,15,14,17,19,20,25,26,27,28,30,29/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;d1;s1;;;s2;;s3;s4d8;d11s12s13;s5;s6d9;s8d15;d7s9;d12;s15;;s21;;s16;d10s19;s11s19;s20s21s24;d20;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s23;s24;s24;s26;/rC:-1.0683,4.1939,0;4.5535,-3.7097,0;4.2411,-2.7538,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.5364,-3.923,0;5.7422,-.6054,0;4.9215,-2.0132,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;5.9057,-2.2267,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;6.207,-3.1803,0;6.413,-1.3567,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.8847,4.659,0;4.2184,-4.0809,0;3.7525,-2.6478,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6896,-4.3989,0;5.8482,-.1167,0;-.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;6.9105,-1.3065,0;
Duplicates	CHEMBL5185269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185269.sdf