CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186534 (2528387)

Formula C₂₅H₂₀N₂O₃

MW 396.44

InChIKey SOIZAFVNIXAZFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.5469

PSA 43.7

MR 117.207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.92055

PM7_Total_Energy_ev -4596.5531

PM7_Electronic_Energy_ev -41075.47652

PM7_Dipole_Debye 2.11212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 380.88

PM7_COSMO_Volue_cubic_ang 465.35

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.7973294520547944

OPENEYE_Name [6-(1-naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] ~{N},~{N}-dimethylcarbamate

SMILES c1ccc2c(c1)cccc2C3=C(c4cccn4-c5ccccc5O3)OC(=O)N(C)C

Canonical_SMILES CN(C(=O)OC1=C(Oc2c(n3c1ccc3)cccc2)c1cccc2c1cccc2)C

InChI 1/C25H20N2O3/c1-26(2)25(28)30-24-21-14-8-16-27(21)20-13-5-6-15-22(20)29-23(24)19-12-7-10-17-9-3-4-11-18(17)19/h3-16H,1-2H3

InChI_3D 1S/C25H20N2O3/c1-26(2)25(28)30-24-21-14-8-16-27(21)20-13-5-6-15-22(20)29-23(24)19-12-7-10-17-9-3-4-11-18(17)19/h3-16H,1-2H3

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,9,8,10,11,13,12,14,15,16,17,18,20,19,21,22,23,27,26,28,29,30/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s5;s3;s4;s6;d6;d7s9;d8s15;d10s16;d11;d12s18;d13;s17;s20d21;;;;s14s18s20;s23s24s25;d23;s19s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;/rC:;0,1.0057,0;.7356,5.778,0;.1142,4.9945,0;3.4748,.0022,0;4.606,5.2769,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7248,5.6316,0;.4821,4.0646,0;4.6535,4.2781,0;3.6413,5.5404,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.0927,4.7017,0;1.4713,3.9182,0;3.7182,3.9242,0;2.5985,2.5124,0;3.4983,2.9487,0;5.7993,2.2291,0;6.4364,.6184,0;7.5127,1.9755,0;3.0927,4.7044,0;6.5828,1.6077,0;5.9457,3.2183,0;1.6964,2.9439,0;4.8694,1.8612,0;-.4327,-.2506,0;-.4337,1.2544,0;.5517,6.2429,0;-.3804,5.0677,0;3.9078,-.2478,0;4.9961,5.5897,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0355,6.0233,0;.1714,3.6728,0;5.0716,4.0037,0;3.4644,6.0081,0;5.9418,.6916,0;6.9311,.5452,0;6.3632,.1238,0;7.6966,1.5105,0;7.3288,2.4404,0;7.9777,2.1594,0;

Duplicates CHEMBL5186534

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186534.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186534.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186534.sdf

Formula	C₂₅H₂₀N₂O₃
MW	396.44
InChIKey	SOIZAFVNIXAZFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.5469
PSA	43.7
MR	117.207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.92055
PM7_Total_Energy_ev	-4596.5531
PM7_Electronic_Energy_ev	-41075.47652
PM7_Dipole_Debye	2.11212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	380.88
PM7_COSMO_Volue_cubic_ang	465.35
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.7973294520547944
OPENEYE_Name	[6-(1-naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc2c(c1)cccc2C3=C(c4cccn4-c5ccccc5O3)OC(=O)N(C)C
Canonical_SMILES	CN(C(=O)OC1=C(Oc2c(n3c1ccc3)cccc2)c1cccc2c1cccc2)C
InChI	1/C25H20N2O3/c1-26(2)25(28)30-24-21-14-8-16-27(21)20-13-5-6-15-22(20)29-23(24)19-12-7-10-17-9-3-4-11-18(17)19/h3-16H,1-2H3
InChI_3D	1S/C25H20N2O3/c1-26(2)25(28)30-24-21-14-8-16-27(21)20-13-5-6-15-22(20)29-23(24)19-12-7-10-17-9-3-4-11-18(17)19/h3-16H,1-2H3
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,9,8,10,11,13,12,14,15,16,17,18,20,19,21,22,23,27,26,28,29,30/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s5;s3;s4;s6;d6;d7s9;d8s15;d10s16;d11;d12s18;d13;s17;s20d21;;;;s14s18s20;s23s24s25;d23;s19s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;/rC:;0,1.0057,0;.7356,5.778,0;.1142,4.9945,0;3.4748,.0022,0;4.606,5.2769,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7248,5.6316,0;.4821,4.0646,0;4.6535,4.2781,0;3.6413,5.5404,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.0927,4.7017,0;1.4713,3.9182,0;3.7182,3.9242,0;2.5985,2.5124,0;3.4983,2.9487,0;5.7993,2.2291,0;6.4364,.6184,0;7.5127,1.9755,0;3.0927,4.7044,0;6.5828,1.6077,0;5.9457,3.2183,0;1.6964,2.9439,0;4.8694,1.8612,0;-.4327,-.2506,0;-.4337,1.2544,0;.5517,6.2429,0;-.3804,5.0677,0;3.9078,-.2478,0;4.9961,5.5897,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0355,6.0233,0;.1714,3.6728,0;5.0716,4.0037,0;3.4644,6.0081,0;5.9418,.6916,0;6.9311,.5452,0;6.3632,.1238,0;7.6966,1.5105,0;7.3288,2.4404,0;7.9777,2.1594,0;
Duplicates	CHEMBL5186534
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186534.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186534.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186534.sdf