CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186433 (2528284)

Formula C₂₆H₂₃N₃O₂

MW 409.49

InChIKey REICCZQFLTVXOA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 6.9563

PSA 67.01

MR 126.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.38312

PM7_Total_Energy_ev -4653.13509

PM7_Electronic_Energy_ev -39679.95671

PM7_Dipole_Debye 2.53025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 427.85

PM7_COSMO_Volue_cubic_ang 487.33

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.8792654982997647

OPENEYE_Name ~{tert}-butyl ~{N}-[4-(11~{H}-indolo[3,2-c]quinolin-6-yl)phenyl]carbamate

SMILES c1ccc2c(c1)c3c(c4ccccc4[nH]3)c(n2)c5ccc(cc5)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)c1nc2ccccc2c2c1c1ccccc1[nH]2

InChI 1/C26H23N3O2/c1-26(2,3)31-25(30)27-17-14-12-16(13-15-17)23-22-18-8-4-6-10-20(18)29-24(22)19-9-5-7-11-21(19)28-23/h4-15,29H,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H23N3O2/c1-26(2,3)31-25(30)27-17-14-12-16(13-15-17)23-22-18-8-4-6-10-20(18)29-24(22)19-9-5-7-11-21(19)28-23/h4-15,29H,1-3H3,(H,27,30)

AuxInfo 1/1/N:23,24,25,2,1,4,3,5,6,10,9,7,8,11,12,16,20,13,14,18,17,15,21,19,22,26,29,27,28,30,31/E:(1,2,3)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4;d7;s8;d5;d6;s13;s7d8;d9s14;d10s13;s14d15;s11d12;s15s16;;;;;s23s24s25;s17d21;s18s19;s20s22;d22;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;/rC:-.8777,.4982,0;-6.1086,-2.5318,0;;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-5.232,-1.0097,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7366,-6.0447,0;-1.7342,-3.0343,0;-2.6039,-7.544,0;-5.2024,-8.0419,0;-3.8366,-8.409,0;-4.8352,-6.6762,0;-4.3359,-7.5426,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-1.7375,-7.0447,0;-2.6047,-8.544,0;-3.4695,-7.0433,0;-.8815,.9982,0;-6.5411,-2.7827,0;.4316,.2524,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-5.231,-.5097,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-4.9527,-8.4751,0;-5.452,-7.6087,0;-5.6356,-8.2915,0;-4.2699,-8.6587,0;-3.4034,-8.1594,0;-3.587,-8.8422,0;-5.2685,-6.9258,0;-4.402,-6.4265,0;-5.0849,-6.2429,0;-3.4911,-.5017,0;-1.3047,-7.2951,0;

Duplicates CHEMBL5186433

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186433.sdf

Formula	C₂₆H₂₃N₃O₂
MW	409.49
InChIKey	REICCZQFLTVXOA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	6.9563
PSA	67.01
MR	126.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.38312
PM7_Total_Energy_ev	-4653.13509
PM7_Electronic_Energy_ev	-39679.95671
PM7_Dipole_Debye	2.53025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	427.85
PM7_COSMO_Volue_cubic_ang	487.33
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.8792654982997647
OPENEYE_Name	~{tert}-butyl ~{N}-[4-(11~{H}-indolo[3,2-c]quinolin-6-yl)phenyl]carbamate
SMILES	c1ccc2c(c1)c3c(c4ccccc4[nH]3)c(n2)c5ccc(cc5)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)c1nc2ccccc2c2c1c1ccccc1[nH]2
InChI	1/C26H23N3O2/c1-26(2,3)31-25(30)27-17-14-12-16(13-15-17)23-22-18-8-4-6-10-20(18)29-24(22)19-9-5-7-11-21(19)28-23/h4-15,29H,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H23N3O2/c1-26(2,3)31-25(30)27-17-14-12-16(13-15-17)23-22-18-8-4-6-10-20(18)29-24(22)19-9-5-7-11-21(19)28-23/h4-15,29H,1-3H3,(H,27,30)
AuxInfo	1/1/N:23,24,25,2,1,4,3,5,6,10,9,7,8,11,12,16,20,13,14,18,17,15,21,19,22,26,29,27,28,30,31/E:(1,2,3)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4;d7;s8;d5;d6;s13;s7d8;d9s14;d10s13;s14d15;s11d12;s15s16;;;;;s23s24s25;s17d21;s18s19;s20s22;d22;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;/rC:-.8777,.4982,0;-6.1086,-2.5318,0;;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-5.232,-1.0097,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7366,-6.0447,0;-1.7342,-3.0343,0;-2.6039,-7.544,0;-5.2024,-8.0419,0;-3.8366,-8.409,0;-4.8352,-6.6762,0;-4.3359,-7.5426,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-1.7375,-7.0447,0;-2.6047,-8.544,0;-3.4695,-7.0433,0;-.8815,.9982,0;-6.5411,-2.7827,0;.4316,.2524,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-5.231,-.5097,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-4.9527,-8.4751,0;-5.452,-7.6087,0;-5.6356,-8.2915,0;-4.2699,-8.6587,0;-3.4034,-8.1594,0;-3.587,-8.8422,0;-5.2685,-6.9258,0;-4.402,-6.4265,0;-5.0849,-6.2429,0;-3.4911,-.5017,0;-1.3047,-7.2951,0;
Duplicates	CHEMBL5186433
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186433.sdf