CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191153 (2533444)

Formula C₃₀H₂₂N₄O₂

MW 470.53

InChIKey HSXBAXHREOSAEN-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.74128

PSA 82.01

MR 142.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.5936

PM7_Total_Energy_ev -5315.06368

PM7_Electronic_Energy_ev -47383.12861

PM7_Dipole_Debye 3.76096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 468.07

PM7_COSMO_Volue_cubic_ang 561.7

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.973130286825474

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

SMILES C(#N)c1ccccc1c2ccc(cc2)CN3C(=O)c4ccc(cc4OCC3)c5cc6cc[nH]c6nc5

Canonical_SMILES N#Cc1ccccc1c1ccc(cc1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2

InChI 1/C30H22N4O2/c31-17-24-3-1-2-4-26(24)21-7-5-20(6-8-21)19-34-13-14-36-28-16-22(9-10-27(28)30(34)35)25-15-23-11-12-32-29(23)33-18-25/h1-12,15-16,18H,13-14,19H2,(H,32,33)/f/h32H

InChI_3D 1S/C30H22N4O2/c31-17-24-3-1-2-4-26(24)21-7-5-20(6-8-21)19-34-13-14-36-28-16-22(9-10-27(28)30(34)35)25-15-23-11-12-32-29(23)33-18-25/h1-12,15-16,18H,13-14,19H2,(H,32,33)

AuxInfo 1/1/N:2,3,4,5,10,11,7,8,6,9,12,16,28,29,13,14,1,15,30,24,19,20,18,17,22,21,23,25,26,27,31,33,32,34,35,36/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;d7;s8;;;;;d12;s1d4;s12d13;s7d8;s6d14;d5s17s19;s13d15s20;s9;s10d11;s14d23;s18;s23;;s28;s24;t1;s15d26;s16s26;s27s28s30;d27;s25s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s33;/rC:-4.0515,3.7546,0;-3.945,6.4002,0;-2.9567,6.5532,0;-4.312,5.47,0;-2.3291,5.768,0;3.9596,.4979,0;-1.0772,4.2016,0;-2.4325,3.1184,0;3.0895,1.006,0;-.4496,3.4164,0;-1.8049,2.3332,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;-3.6844,4.6848,0;6.5566,-1.0236,0;-2.0655,4.0486,0;3.9567,-.5076,0;-2.6898,4.8298,0;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;-4.4186,2.8244,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-4.2572,6.7908,0;-2.7752,7.0191,0;-4.8065,5.3956,0;-1.835,5.8445,0;4.3936,.7462,0;-.8957,4.6675,0;-2.9269,3.044,0;3.0903,1.506,0;.0445,3.4929,0;-1.9884,1.8681,0;7.6745,-.245,0;5.6958,-.0096,0;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 CHEMBL5191153

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191153.sdf

Formula	C₃₀H₂₂N₄O₂
MW	470.53
InChIKey	HSXBAXHREOSAEN-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.74128
PSA	82.01
MR	142.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.5936
PM7_Total_Energy_ev	-5315.06368
PM7_Electronic_Energy_ev	-47383.12861
PM7_Dipole_Debye	3.76096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	468.07
PM7_COSMO_Volue_cubic_ang	561.7
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.973130286825474
OPENEYE_Name	2-[4-[[5-oxo-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-4-yl]methyl]phenyl]benzonitrile
SMILES	C(#N)c1ccccc1c2ccc(cc2)CN3C(=O)c4ccc(cc4OCC3)c5cc6cc[nH]c6nc5
Canonical_SMILES	N#Cc1ccccc1c1ccc(cc1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C30H22N4O2/c31-17-24-3-1-2-4-26(24)21-7-5-20(6-8-21)19-34-13-14-36-28-16-22(9-10-27(28)30(34)35)25-15-23-11-12-32-29(23)33-18-25/h1-12,15-16,18H,13-14,19H2,(H,32,33)/f/h32H
InChI_3D	1S/C30H22N4O2/c31-17-24-3-1-2-4-26(24)21-7-5-20(6-8-21)19-34-13-14-36-28-16-22(9-10-27(28)30(34)35)25-15-23-11-12-32-29(23)33-18-25/h1-12,15-16,18H,13-14,19H2,(H,32,33)
AuxInfo	1/1/N:2,3,4,5,10,11,7,8,6,9,12,16,28,29,13,14,1,15,30,24,19,20,18,17,22,21,23,25,26,27,31,33,32,34,35,36/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;d7;s8;;;;;d12;s1d4;s12d13;s7d8;s6d14;d5s17s19;s13d15s20;s9;s10d11;s14d23;s18;s23;;s28;s24;t1;s15d26;s16s26;s27s28s30;d27;s25s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s33;/rC:-4.0515,3.7546,0;-3.945,6.4002,0;-2.9567,6.5532,0;-4.312,5.47,0;-2.3291,5.768,0;3.9596,.4979,0;-1.0772,4.2016,0;-2.4325,3.1184,0;3.0895,1.006,0;-.4496,3.4164,0;-1.8049,2.3332,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;-3.6844,4.6848,0;6.5566,-1.0236,0;-2.0655,4.0486,0;3.9567,-.5076,0;-2.6898,4.8298,0;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;-4.4186,2.8244,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-4.2572,6.7908,0;-2.7752,7.0191,0;-4.8065,5.3956,0;-1.835,5.8445,0;4.3936,.7462,0;-.8957,4.6675,0;-2.9269,3.044,0;3.0903,1.506,0;.0445,3.4929,0;-1.9884,1.8681,0;7.6745,-.245,0;5.6958,-.0096,0;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	CHEMBL5191153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191153.sdf