CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195806 (2538540)

Formula C₂₆H₂₅N₃O₃

MW 427.5

InChIKey JMIMNCBKHDLORO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

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 4.21

logP 4.9898

PSA 67.45

MR 128.351

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.30303

PM7_Total_Energy_ev -4974.44869

PM7_Electronic_Energy_ev -43918.21697

PM7_Dipole_Debye 5.30235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 434.21

PM7_COSMO_Volue_cubic_ang 515.61

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.8739885210246494

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

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OC(C2)(C)C)c4cc5cc[nH]c5nc4

Canonical_SMILES COc1cccc(c1)CN1CC(C)(C)Oc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2

InChI 1/C26H25N3O3/c1-26(2)16-29(15-17-5-4-6-21(11-17)31-3)25(30)22-8-7-18(13-23(22)32-26)20-12-19-9-10-27-24(19)28-14-20/h4-14H,15-16H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H25N3O3/c1-26(2)16-29(15-17-5-4-6-21(11-17)31-3)25(30)22-8-7-18(13-23(22)32-26)20-12-19-9-10-27-24(19)28-14-20/h4-14H,15-16H2,1-3H3,(H,27,28)

AuxInfo 1/1/N:23,24,25,1,4,5,2,3,6,11,9,7,8,10,26,21,16,13,12,14,18,15,17,19,20,22,28,27,29,30,32,31/E:(1,2)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;s8d15;d5s9;s12;s15;;s21;s22;s22;;s16;s10d19;s11s19;s20s21s26;d20;s17s22;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;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;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;.4378,-2.6643,0;-1.2707,-1.3013,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.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;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.9378,-2.6638,0;-.0622,-2.6648,0;.4384,-3.1643,0;-1.3812,-.8137,0;-1.1601,-1.789,0;-1.7583,-1.4119,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;

Duplicates CHEMBL5195806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195806.sdf

Formula	C₂₆H₂₅N₃O₃
MW	427.5
InChIKey	JMIMNCBKHDLORO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
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	4.21
logP	4.9898
PSA	67.45
MR	128.351
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.30303
PM7_Total_Energy_ev	-4974.44869
PM7_Electronic_Energy_ev	-43918.21697
PM7_Dipole_Debye	5.30235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	434.21
PM7_COSMO_Volue_cubic_ang	515.61
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.8739885210246494
OPENEYE_Name	4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-3~{H}-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OC(C2)(C)C)c4cc5cc[nH]c5nc4
Canonical_SMILES	COc1cccc(c1)CN1CC(C)(C)Oc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C26H25N3O3/c1-26(2)16-29(15-17-5-4-6-21(11-17)31-3)25(30)22-8-7-18(13-23(22)32-26)20-12-19-9-10-27-24(19)28-14-20/h4-14H,15-16H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H25N3O3/c1-26(2)16-29(15-17-5-4-6-21(11-17)31-3)25(30)22-8-7-18(13-23(22)32-26)20-12-19-9-10-27-24(19)28-14-20/h4-14H,15-16H2,1-3H3,(H,27,28)
AuxInfo	1/1/N:23,24,25,1,4,5,2,3,6,11,9,7,8,10,26,21,16,13,12,14,18,15,17,19,20,22,28,27,29,30,32,31/E:(1,2)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;s8d15;d5s9;s12;s15;;s21;s22;s22;;s16;s10d19;s11s19;s20s21s26;d20;s17s22;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;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;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;.4378,-2.6643,0;-1.2707,-1.3013,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.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;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.9378,-2.6638,0;-.0622,-2.6648,0;.4384,-3.1643,0;-1.3812,-.8137,0;-1.1601,-1.789,0;-1.7583,-1.4119,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
Duplicates	CHEMBL5195806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195806.sdf