CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197948_t0 (2540856)

Formula C₂₅H₂₆BrN₃O₂

MW 480.4

InChIKey AEGLTOUHLYJGKA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.6422

PSA 62.3

MR 131.463

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.78141

PM7_Total_Energy_ev -4793.37446

PM7_Electronic_Energy_ev -44797.62548

PM7_Dipole_Debye 3.60723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -1.62

PM7_COSMO_Area_square_ang 425.02

PM7_COSMO_Volue_cubic_ang 540.14

PM7_Electron_Affinity_ev 1.62

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -5.4705

PM7_Electronigativity_ev 5.4705

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.8860369107908066

OPENEYE_Name 2-(7-bromo-1-oxo-9-phenyl-3~{H}-pyrrolo[3,4-b]quinolin-2-yl)-~{N}-~{tert}-butyl-2-methyl-propanamide

SMILES c1ccc(cc1)c2c3cc(ccc3nc4c2C(=O)N(C4)C(C(=O)NC(C)(C)C)(C)C)Br

Canonical_SMILES Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN(C1=O)C(C(=O)NC(C)(C)C)(C)C

InChI 1/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-13H,14H2,1-5H3,(H,28,31)/f/h28H

InChI_3D 1S/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-13H,14H2,1-5H3,(H,28,31)

AuxInfo 1/1/N:21,22,23,19,20,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,25,24,31,26,28,27,29,30/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;d12;s12;;s15;;;;;;s17s19s20;s21s22s23;d13s15;s16s18s24;s17s25;d16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:2.598,-5.265,0;1.7313,-4.7662,0;3.4663,-4.7688,0;1.7328,-3.761,0;3.4678,-3.7636,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;1.7357,0,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;7.7734,-.5056,0;4.4313,.3108,0;6.7731,-1.5053,0;6.7737,.4947,0;10.2731,-1.3724,0;9.2734,-.3721,0;9.2728,-2.3721,0;6.7734,-.5053,0;9.2731,-1.3721,0;2.6012,.5067,0;5.0234,-.5047,0;8.2731,-1.3718,0;4.7394,-2.2711,0;8.2737,.3603,0;-.8653,-1.5069,0;2.5973,-5.765,0;1.2982,-5.0162,0;3.8985,-5.0201,0;1.2994,-3.5116,0;3.9019,-3.5155,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;7.2731,-1.5054,0;6.2731,-1.5051,0;6.7729,-2.0053,0;6.2737,.4949,0;7.2737,.4946,0;6.7739,.9947,0;10.273,-1.8724,0;10.2733,-.8725,0;10.7731,-1.3726,0;9.7734,-.3723,0;8.7734,-.372,0;9.2736,.1279,0;8.7728,-2.372,0;9.7728,-2.3723,0;9.2726,-2.8721,0;8.023,-1.8047,0;

Duplicates CHEMBL5197948_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t0.sdf

Formula	C₂₅H₂₆BrN₃O₂
MW	480.4
InChIKey	AEGLTOUHLYJGKA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.6422
PSA	62.3
MR	131.463
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.78141
PM7_Total_Energy_ev	-4793.37446
PM7_Electronic_Energy_ev	-44797.62548
PM7_Dipole_Debye	3.60723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-1.62
PM7_COSMO_Area_square_ang	425.02
PM7_COSMO_Volue_cubic_ang	540.14
PM7_Electron_Affinity_ev	1.62
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-5.4705
PM7_Electronigativity_ev	5.4705
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.8860369107908066
OPENEYE_Name	2-(7-bromo-1-oxo-9-phenyl-3~{H}-pyrrolo[3,4-b]quinolin-2-yl)-~{N}-~{tert}-butyl-2-methyl-propanamide
SMILES	c1ccc(cc1)c2c3cc(ccc3nc4c2C(=O)N(C4)C(C(=O)NC(C)(C)C)(C)C)Br
Canonical_SMILES	Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN(C1=O)C(C(=O)NC(C)(C)C)(C)C
InChI	1/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-13H,14H2,1-5H3,(H,28,31)/f/h28H
InChI_3D	1S/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-13H,14H2,1-5H3,(H,28,31)
AuxInfo	1/1/N:21,22,23,19,20,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,25,24,31,26,28,27,29,30/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;d12;s12;;s15;;;;;;s17s19s20;s21s22s23;d13s15;s16s18s24;s17s25;d16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:2.598,-5.265,0;1.7313,-4.7662,0;3.4663,-4.7688,0;1.7328,-3.761,0;3.4678,-3.7636,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;1.7357,0,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;7.7734,-.5056,0;4.4313,.3108,0;6.7731,-1.5053,0;6.7737,.4947,0;10.2731,-1.3724,0;9.2734,-.3721,0;9.2728,-2.3721,0;6.7734,-.5053,0;9.2731,-1.3721,0;2.6012,.5067,0;5.0234,-.5047,0;8.2731,-1.3718,0;4.7394,-2.2711,0;8.2737,.3603,0;-.8653,-1.5069,0;2.5973,-5.765,0;1.2982,-5.0162,0;3.8985,-5.0201,0;1.2994,-3.5116,0;3.9019,-3.5155,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;7.2731,-1.5054,0;6.2731,-1.5051,0;6.7729,-2.0053,0;6.2737,.4949,0;7.2737,.4946,0;6.7739,.9947,0;10.273,-1.8724,0;10.2733,-.8725,0;10.7731,-1.3726,0;9.7734,-.3723,0;8.7734,-.372,0;9.2736,.1279,0;8.7728,-2.372,0;9.7728,-2.3723,0;9.2726,-2.8721,0;8.023,-1.8047,0;
Duplicates	CHEMBL5197948_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197948_t0.sdf