CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191012 (2533282)

Formula C₂₅H₂₁N₃O₄

MW 427.46

InChIKey JMBAKXVQUAJPQM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.9892

PSA 84.52

MR 123.487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.27976

PM7_Total_Energy_ev -5092.63492

PM7_Electronic_Energy_ev -42862.70522

PM7_Dipole_Debye 6.33718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 423.92

PM7_COSMO_Volue_cubic_ang 498.12

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.952196790641872

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

SMILES c1cc(cc(c1)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2

InChI 1/C25H21N3O4/c1-31-25(30)19-4-2-3-16(11-19)15-28-9-10-32-22-13-17(5-6-21(22)24(28)29)20-12-18-7-8-26-23(18)27-14-20/h2-8,11-14H,9-10,15H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H21N3O4/c1-31-25(30)19-4-2-3-16(11-19)15-28-9-10-32-22-13-17(5-6-21(22)24(28)29)20-12-18-7-8-26-23(18)27-14-20/h2-8,11-14H,9-10,15H2,1H3,(H,26,27)

AuxInfo 1/1/N:24,1,5,4,2,3,6,11,22,23,9,7,8,10,25,17,13,12,16,14,15,18,19,20,21,27,26,28,29,30,32,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;d5s9;s8d15;s12;s15;s16;;s22;;s17;s10d19;s11s19;s20s22s25;d20;d21;s18s23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s24;s25;s25;s27;/rC:-2.4325,3.1184,0;3.9596,.4979,0;3.0895,1.006,0;-2.0655,4.0486,0;-1.8049,2.3332,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-.4496,3.4164,0;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;-1.0772,4.2016,0;-.8103,2.4782,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;-.7142,5.1334,0;;.436,-.9143,0;.6372,6.2168,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;-1.3397,5.9137,0;1.4241,-1.1362,0;.2742,5.285,0;-2.9269,3.044,0;4.3936,.7462,0;3.0903,1.506,0;-2.3776,4.4392,0;-1.9884,1.8681,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;.0445,3.4929,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.1031,6.0353,0;.1713,6.3983,0;.8187,6.6827,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;

Duplicates CHEMBL5191012

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191012.sdf

Formula	C₂₅H₂₁N₃O₄
MW	427.46
InChIKey	JMBAKXVQUAJPQM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.9892
PSA	84.52
MR	123.487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.27976
PM7_Total_Energy_ev	-5092.63492
PM7_Electronic_Energy_ev	-42862.70522
PM7_Dipole_Debye	6.33718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	423.92
PM7_COSMO_Volue_cubic_ang	498.12
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.952196790641872
OPENEYE_Name	methyl 3-[[5-oxo-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-4-yl]methyl]benzoate
SMILES	c1cc(cc(c1)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C25H21N3O4/c1-31-25(30)19-4-2-3-16(11-19)15-28-9-10-32-22-13-17(5-6-21(22)24(28)29)20-12-18-7-8-26-23(18)27-14-20/h2-8,11-14H,9-10,15H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H21N3O4/c1-31-25(30)19-4-2-3-16(11-19)15-28-9-10-32-22-13-17(5-6-21(22)24(28)29)20-12-18-7-8-26-23(18)27-14-20/h2-8,11-14H,9-10,15H2,1H3,(H,26,27)
AuxInfo	1/1/N:24,1,5,4,2,3,6,11,22,23,9,7,8,10,25,17,13,12,16,14,15,18,19,20,21,27,26,28,29,30,32,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;d5s9;s8d15;s12;s15;s16;;s22;;s17;s10d19;s11s19;s20s22s25;d20;d21;s18s23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s24;s25;s25;s27;/rC:-2.4325,3.1184,0;3.9596,.4979,0;3.0895,1.006,0;-2.0655,4.0486,0;-1.8049,2.3332,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-.4496,3.4164,0;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;-1.0772,4.2016,0;-.8103,2.4782,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;-.7142,5.1334,0;;.436,-.9143,0;.6372,6.2168,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;-1.3397,5.9137,0;1.4241,-1.1362,0;.2742,5.285,0;-2.9269,3.044,0;4.3936,.7462,0;3.0903,1.506,0;-2.3776,4.4392,0;-1.9884,1.8681,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;.0445,3.4929,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.1031,6.0353,0;.1713,6.3983,0;.8187,6.6827,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
Duplicates	CHEMBL5191012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191012.sdf