CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195925_p0 (2538672)

Formula C₂₇H₃₀N₆O₃

MW 486.57

InChIKey PANDOWPAZCJFFR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.0706

PSA 84.63

MR 148.289

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.82797

PM7_Total_Energy_ev -5722.94381

PM7_Electronic_Energy_ev -52547.5088

PM7_Dipole_Debye 7.48259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 493.83

PM7_COSMO_Volue_cubic_ang 573.35

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 2.977951034435824

OPENEYE_Name (1~{S},4~{S},5~{R})-~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)N4CC5CC4CN5C)c6c(cn2)n(c(=O)n6CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1C[C@@H]2C[C@H]1CN2C)C

InChI 1/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/f/h29H

InChI_3D 1S/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/t20-,21-/m0/s1

AuxInfo 1/1/N:24,23,25,2,3,1,5,6,4,26,27,7,18,8,20,19,10,11,15,21,22,9,12,13,14,17,16,28,33,32,29,30,31,35,34,36/E:(4,5)(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;;s18s19;s18s20;;;;;s26;s8d12;s13s16s23;s14s16s26;s17s19s22;s20s21s24;s15s17;d16;d17;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;-5.6586,3.4942,0;-5.2116,4.0137,0;-6.9681,2.9945,0;-6.0906,4.5273,0;-6.0744,2.4913,0;5.2015,1.4663,0;-7.8367,4.5094,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-6.9688,4.0125,0;-3.4789,3.0007,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;-5.2626,3.7995,0;-5.2616,3.1902,0;-5.0391,4.483,0;-4.7193,3.9263,0;-7.1356,2.5234,0;-7.4609,3.0793,0;-6.0909,5.0273,0;-6.0704,1.9914,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-8.0851,4.0754,0;-7.5883,4.9433,0;-8.2706,4.7578,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;

Duplicates CHEMBL5195925_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195925_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195925_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195925_p0.sdf

Formula	C₂₇H₃₀N₆O₃
MW	486.57
InChIKey	PANDOWPAZCJFFR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.0706
PSA	84.63
MR	148.289
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.82797
PM7_Total_Energy_ev	-5722.94381
PM7_Electronic_Energy_ev	-52547.5088
PM7_Dipole_Debye	7.48259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	493.83
PM7_COSMO_Volue_cubic_ang	573.35
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	2.977951034435824
OPENEYE_Name	(1~{S},4~{S},5~{R})-~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)N4CC5CC4CN5C)c6c(cn2)n(c(=O)n6CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1C[C@@H]2C[C@H]1CN2C)C
InChI	1/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/f/h29H
InChI_3D	1S/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/t20-,21-/m0/s1
AuxInfo	1/1/N:24,23,25,2,3,1,5,6,4,26,27,7,18,8,20,19,10,11,15,21,22,9,12,13,14,17,16,28,33,32,29,30,31,35,34,36/E:(4,5)(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;;s18s19;s18s20;;;;;s26;s8d12;s13s16s23;s14s16s26;s17s19s22;s20s21s24;s15s17;d16;d17;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;-5.6586,3.4942,0;-5.2116,4.0137,0;-6.9681,2.9945,0;-6.0906,4.5273,0;-6.0744,2.4913,0;5.2015,1.4663,0;-7.8367,4.5094,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-6.9688,4.0125,0;-3.4789,3.0007,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;-5.2626,3.7995,0;-5.2616,3.1902,0;-5.0391,4.483,0;-4.7193,3.9263,0;-7.1356,2.5234,0;-7.4609,3.0793,0;-6.0909,5.0273,0;-6.0704,1.9914,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-8.0851,4.0754,0;-7.5883,4.9433,0;-8.2706,4.7578,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;
Duplicates	CHEMBL5195925_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195925_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195925_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195925_p0.sdf