CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187289 (2529183)

Formula C₂₆H₂₅N₃O₃

MW 427.5

InChIKey NWDVTHKZYSEYIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.7045

PSA 56.59

MR 128.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.6106

PM7_Total_Energy_ev -4974.03665

PM7_Electronic_Energy_ev -43150.17929

PM7_Dipole_Debye 5.64423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 435.63

PM7_COSMO_Volue_cubic_ang 517.86

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.7825004887585534

OPENEYE_Name 8-(1-ethylpyrrolo[2,3-b]pyridin-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc5ccn(c5nc4)CC

Canonical_SMILES COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)ccn2CC

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

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

AuxInfo 1/0/N:23,24,26,1,4,5,2,3,6,11,21,22,9,7,8,10,25,16,13,12,14,18,15,17,19,20,27,28,29,30,32,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;s8d15;d5s9;s12;s15;;s21;;;s16;s23;s10d19;s11s19s26;s20s21s25;d20;s17s22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;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;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;8.1093,-4.2553,0;-4.0474,3.7445,0;-.1859,1.6971,0;7.8071,-3.302,0;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;.4365,-1.4143,0;-.0516,-1.0249,0;8.586,-4.1042,0;7.6327,-4.4064,0;8.2604,-4.7319,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.3305,-3.4531,0;8.2838,-3.1509,0;

Duplicates CHEMBL5187289

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187289.sdf

Formula	C₂₆H₂₅N₃O₃
MW	427.5
InChIKey	NWDVTHKZYSEYIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.7045
PSA	56.59
MR	128.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.6106
PM7_Total_Energy_ev	-4974.03665
PM7_Electronic_Energy_ev	-43150.17929
PM7_Dipole_Debye	5.64423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	435.63
PM7_COSMO_Volue_cubic_ang	517.86
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.7825004887585534
OPENEYE_Name	8-(1-ethylpyrrolo[2,3-b]pyridin-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc5ccn(c5nc4)CC
Canonical_SMILES	COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)ccn2CC
InChI	1/C26H25N3O3/c1-3-28-10-9-20-14-21(16-27-25(20)28)19-7-8-23-24(15-19)32-12-11-29(26(23)30)17-18-5-4-6-22(13-18)31-2/h4-10,13-16H,3,11-12,17H2,1-2H3
InChI_3D	1S/C26H25N3O3/c1-3-28-10-9-20-14-21(16-27-25(20)28)19-7-8-23-24(15-19)32-12-11-29(26(23)30)17-18-5-4-6-22(13-18)31-2/h4-10,13-16H,3,11-12,17H2,1-2H3
AuxInfo	1/0/N:23,24,26,1,4,5,2,3,6,11,21,22,9,7,8,10,25,16,13,12,14,18,15,17,19,20,27,28,29,30,32,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;s8d15;d5s9;s12;s15;;s21;;;s16;s23;s10d19;s11s19s26;s20s21s25;d20;s17s22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;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;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;8.1093,-4.2553,0;-4.0474,3.7445,0;-.1859,1.6971,0;7.8071,-3.302,0;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;.4365,-1.4143,0;-.0516,-1.0249,0;8.586,-4.1042,0;7.6327,-4.4064,0;8.2604,-4.7319,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.3305,-3.4531,0;8.2838,-3.1509,0;
Duplicates	CHEMBL5187289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187289.sdf