CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192015 (2534370)

Formula C₂₉H₂₃N₃O₂

MW 445.52

InChIKey BUFNKQITDPHWKS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.8696

PSA 58.22

MR 137.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.12318

PM7_Total_Energy_ev -5020.05858

PM7_Electronic_Energy_ev -44892.64655

PM7_Dipole_Debye 6.05585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 447.4

PM7_COSMO_Volue_cubic_ang 532.43

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.926332604004316

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

SMILES c1ccc(cc1)c2cccc(c2)CN3C(=O)c4ccc(cc4OCC3)c5cc6cc[nH]c6nc5

Canonical_SMILES O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1cccc(c1)c1ccccc1

InChI 1/C29H23N3O2/c33-29-26-10-9-23(25-16-24-11-12-30-28(24)31-18-25)17-27(26)34-14-13-32(29)19-20-5-4-8-22(15-20)21-6-2-1-3-7-21/h1-12,15-18H,13-14,19H2,(H,30,31)/f/h30H

InChI_3D 1S/C29H23N3O2/c33-29-26-10-9-23(25-16-24-11-12-30-28(24)31-18-25)17-27(26)34-14-13-32(29)19-20-5-4-8-22(15-20)21-6-2-1-3-7-21/h1-12,15-18H,13-14,19H2,(H,30,31)

AuxInfo 1/1/N:1,2,3,4,10,5,6,7,8,9,11,16,27,28,13,12,14,15,29,23,18,19,20,17,21,22,24,25,26,31,30,32,33,34/E:(2,3)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;;;;d11;s11d12;d5s6;s7d13s18;s8d14;s12d15s20;s9;d10s13;s14d22;s17;s22;;s27;s23;s15d25;s16s25;s26s27s29;d26;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s31;/rC:-5.4094,2.6708,0;-5.0465,3.6026,0;-4.7885,1.8869,0;-1.0772,4.2016,0;-4.0524,3.7521,0;-3.7945,2.0364,0;-2.0655,4.0486,0;3.9596,.4979,0;3.0895,1.006,0;-.4496,3.4164,0;7.5166,-.7194,0;5.6922,-.5095,0;-1.8049,2.3332,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;-3.4214,2.9697,0;-2.4325,3.1184,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.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;-5.9039,2.5964,0;-5.3586,3.9932,0;-4.972,1.4218,0;-.8957,4.6675,0;-3.871,4.218,0;-3.484,1.6444,0;-2.3776,4.4392,0;4.3936,.7462,0;3.0903,1.506,0;.0445,3.4929,0;7.6745,-.245,0;5.6958,-.0096,0;-1.9884,1.8681,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;

Duplicates CHEMBL5192015

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192015.sdf

Formula	C₂₉H₂₃N₃O₂
MW	445.52
InChIKey	BUFNKQITDPHWKS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.8696
PSA	58.22
MR	137.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.12318
PM7_Total_Energy_ev	-5020.05858
PM7_Electronic_Energy_ev	-44892.64655
PM7_Dipole_Debye	6.05585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	447.4
PM7_COSMO_Volue_cubic_ang	532.43
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.926332604004316
OPENEYE_Name	4-[(3-phenylphenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1ccc(cc1)c2cccc(c2)CN3C(=O)c4ccc(cc4OCC3)c5cc6cc[nH]c6nc5
Canonical_SMILES	O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1cccc(c1)c1ccccc1
InChI	1/C29H23N3O2/c33-29-26-10-9-23(25-16-24-11-12-30-28(24)31-18-25)17-27(26)34-14-13-32(29)19-20-5-4-8-22(15-20)21-6-2-1-3-7-21/h1-12,15-18H,13-14,19H2,(H,30,31)/f/h30H
InChI_3D	1S/C29H23N3O2/c33-29-26-10-9-23(25-16-24-11-12-30-28(24)31-18-25)17-27(26)34-14-13-32(29)19-20-5-4-8-22(15-20)21-6-2-1-3-7-21/h1-12,15-18H,13-14,19H2,(H,30,31)
AuxInfo	1/1/N:1,2,3,4,10,5,6,7,8,9,11,16,27,28,13,12,14,15,29,23,18,19,20,17,21,22,24,25,26,31,30,32,33,34/E:(2,3)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;;;;d11;s11d12;d5s6;s7d13s18;s8d14;s12d15s20;s9;d10s13;s14d22;s17;s22;;s27;s23;s15d25;s16s25;s26s27s29;d26;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s31;/rC:-5.4094,2.6708,0;-5.0465,3.6026,0;-4.7885,1.8869,0;-1.0772,4.2016,0;-4.0524,3.7521,0;-3.7945,2.0364,0;-2.0655,4.0486,0;3.9596,.4979,0;3.0895,1.006,0;-.4496,3.4164,0;7.5166,-.7194,0;5.6922,-.5095,0;-1.8049,2.3332,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;-3.4214,2.9697,0;-2.4325,3.1184,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.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;-5.9039,2.5964,0;-5.3586,3.9932,0;-4.972,1.4218,0;-.8957,4.6675,0;-3.871,4.218,0;-3.484,1.6444,0;-2.3776,4.4392,0;4.3936,.7462,0;3.0903,1.506,0;.0445,3.4929,0;7.6745,-.245,0;5.6958,-.0096,0;-1.9884,1.8681,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
Duplicates	CHEMBL5192015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192015.sdf