CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199307_t0 (2542266)

Formula C₂₃H₁₈N₄O₄

MW 414.42

InChIKey VKOAPZXIQKHBLG-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.5254

PSA 107.88

MR 119.449

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.0259

PM7_Total_Energy_ev -4989.62206

PM7_Electronic_Energy_ev -40553.09789

PM7_Dipole_Debye 9.75438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 401.12

PM7_COSMO_Volue_cubic_ang 470.73

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.4464751521298176

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

SMILES c1cc(cc(c1)[N+](=O)[O-])CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4

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

InChI 1/C23H18N4O4/c28-23-20-5-4-16(18-11-17-6-7-24-22(17)25-13-18)12-21(20)31-9-8-26(23)14-15-2-1-3-19(10-15)27(29)30/h1-7,10-13H,8-9,14H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H19N4O4/c28-23-20-5-4-16(18-11-17-6-7-24-22(17)25-13-18)12-21(20)31-9-8-26(23)14-15-2-1-3-19(10-15)27(29)30/h1-7,10-13H,8-9,14H2,(H,24,25)(H,29,30)

AuxInfo 1/1/N:1,4,5,2,3,6,11,21,22,9,7,8,10,23,16,13,12,14,17,15,18,19,20,25,24,26,27,29,28,30,31/E:(29,30)/F:m/E:m/CRV:27.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;d5s9;s8d15;s12;s15;;s21;s16;s10d19;s11s19;s20s21s23;s17;s27;d20;d27;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;/rC:-2.427,3.108,0;3.9596,.4979,0;3.0895,1.006,0;-1.7992,2.3295,0;-2.0621,4.0446,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-.4454,3.4148,0;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;-1.0695,4.2028,0;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;-.7065,5.1346,0;-1.332,5.9148,0;1.654,2.1161,0;.2819,5.2862,0;1.4241,-1.1362,0;-2.9211,3.0315,0;4.3936,.7462,0;3.0903,1.506,0;-1.9807,1.8636,0;-2.376,4.4338,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;.049,3.4892,0;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 CHEMBL5199307_t0;CHEMBL5199307_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199307_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199307_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199307_t0.sdf

Formula	C₂₃H₁₈N₄O₄
MW	414.42
InChIKey	VKOAPZXIQKHBLG-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.5254
PSA	107.88
MR	119.449
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.0259
PM7_Total_Energy_ev	-4989.62206
PM7_Electronic_Energy_ev	-40553.09789
PM7_Dipole_Debye	9.75438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	401.12
PM7_COSMO_Volue_cubic_ang	470.73
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.4464751521298176
OPENEYE_Name	4-[(3-nitrophenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4
Canonical_SMILES	O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1cccc(c1)[N](=O)O
InChI	1/C23H18N4O4/c28-23-20-5-4-16(18-11-17-6-7-24-22(17)25-13-18)12-21(20)31-9-8-26(23)14-15-2-1-3-19(10-15)27(29)30/h1-7,10-13H,8-9,14H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H19N4O4/c28-23-20-5-4-16(18-11-17-6-7-24-22(17)25-13-18)12-21(20)31-9-8-26(23)14-15-2-1-3-19(10-15)27(29)30/h1-7,10-13H,8-9,14H2,(H,24,25)(H,29,30)
AuxInfo	1/1/N:1,4,5,2,3,6,11,21,22,9,7,8,10,23,16,13,12,14,17,15,18,19,20,25,24,26,27,29,28,30,31/E:(29,30)/F:m/E:m/CRV:27.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;d5s9;s8d15;s12;s15;;s21;s16;s10d19;s11s19;s20s21s23;s17;s27;d20;d27;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;/rC:-2.427,3.108,0;3.9596,.4979,0;3.0895,1.006,0;-1.7992,2.3295,0;-2.0621,4.0446,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-.4454,3.4148,0;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;-1.0695,4.2028,0;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;-.7065,5.1346,0;-1.332,5.9148,0;1.654,2.1161,0;.2819,5.2862,0;1.4241,-1.1362,0;-2.9211,3.0315,0;4.3936,.7462,0;3.0903,1.506,0;-1.9807,1.8636,0;-2.376,4.4338,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;.049,3.4892,0;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	CHEMBL5199307_t0;CHEMBL5199307_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199307_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199307_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199307_t0.sdf