CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196444_p7 (2539237)

Formula C₃₃H₃₈N₇O₂

MW 564.71

InChIKey PBLPUMCTPXMGKZ-JNLGPNHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 5.8867

PSA 110

MR 173.058

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.75114

PM7_Total_Energy_ev -6453.10135

PM7_Electronic_Energy_ev -64674.57518

PM7_Dipole_Debye 25.53471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.757

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 598.49

PM7_COSMO_Volue_cubic_ang 692.4

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 10.757

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -7.3805

PM7_Electronigativity_ev 7.3805

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 8.06630834443951

OPENEYE_Name ~{N}-[7-isobutyl-6-oxo-1-(3-piperidin-1-ium-1-ylpropyl)-5~{H}-imidazo[4,5-g]quinoxalin-2-yl]-4-(4-pyridyl)benzamide

SMILES c1cc(ccc1c2ccncc2)C(=O)Nc3nc4cc5c(cc4n3CCC[NH+]6CCCCC6)nc(c(=O)[nH]5)CC(C)C

Canonical_SMILES CC(Cc1nc2cc3c(cc2[nH]c1=O)nc(n3CCC[NH+]1CCCCC1)NC(=O)c1ccc(cc1)c1ccncc1)C

InChI 1/C33H37N7O2/c1-22(2)19-29-32(42)36-26-20-28-30(21-27(26)35-29)40(18-6-17-39-15-4-3-5-16-39)33(37-28)38-31(41)25-9-7-23(8-10-25)24-11-13-34-14-12-24/h7-14,20-22H,3-6,15-19H2,1-2H3,(H,36,42)(H,37,38,41)/p+1/fC33H38N7O2/h36,38-39H/q+1

InChI_3D 1S/C33H37N7O2/c1-22(2)19-29-32(42)36-26-20-28-30(21-27(26)35-29)40(18-6-17-39-15-4-3-5-16-39)33(37-28)38-31(41)25-9-7-23(8-10-25)24-11-13-34-14-12-24/h7-14,20-22H,3-6,15-19H2,1-2H3,(H,36,42)(H,37,38,41)/p+1

AuxInfo 1/1/N:27,28,22,23,24,30,1,2,3,4,5,6,9,10,25,26,32,31,29,7,8,33,11,12,13,17,15,14,19,16,21,20,18,34,36,38,35,40,39,37,42,41/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;s1d2;s5d6s11;s3d4;d7;s8;d8s14;s7d15;;;s19;s13;;s22;s22;s23;s24;;;s19;;s30;s30;s27s28s29;s9d10;s14d18;s15d19;s16s18s31;s17s20;s25s26s32;s18s21;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s40;s39;/rC:9.0363,-.5045,0;9.0357,-2.2395,0;8.0311,-.5042,0;8.0305,-2.2392,0;11.0307,-2.2402,0;11.0313,-.5052,0;2.6037,-1.5046,0;2.6012,.5067,0;12.0359,-2.2405,0;12.0365,-.5055,0;9.5335,-1.3722,0;10.5335,-1.3725,0;7.5231,-1.3715,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;5.0234,-.5047,0;;0,-1.0057,0;6.5231,-1.3712,0;7.6081,5.8892,0;7.6436,4.8898,0;6.7276,6.3633,0;6.7899,4.3591,0;5.8739,5.8326,0;-1.2374,1.8625,0;-2.6024,1.4925,0;-.8675,.4975,0;5.05,2.2127,0;4.7406,1.2617,0;5.3593,3.1636,0;-1.7349,.995,0;12.5439,-1.3732,0;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;.8679,-1.5035,0;5.9007,4.8278,0;6.0234,-.505,0;-.8653,-1.5069,0;6.0228,-2.2371,0;9.2871,-.072,0;9.2862,-2.6723,0;7.7825,-.0704,0;7.7817,-2.6729,0;10.78,-2.6728,0;10.7808,-.0725,0;2.6029,-2.0046,0;2.6005,1.0067,0;12.2845,-2.6744,0;12.2854,-.0719,0;7.7641,6.3642,0;8.1031,5.819,0;8.1327,4.9936,0;7.8302,4.426,0;6.3942,6.736,0;7.0371,6.756,0;7.1243,3.9874,0;6.4827,3.9646,0;5.3842,5.7317,0;5.6886,6.297,0;-.8037,1.6137,0;-1.6712,2.1112,0;-.9887,2.2962,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-3.0361,1.7412,0;-.6187,.9312,0;-1.1162,.0638,0;4.5745,2.3674,0;5.5255,2.058,0;5.2161,1.1071,0;4.2652,1.4164,0;4.8839,3.3183,0;5.8348,3.009,0;-1.9837,.5613,0;.8677,-2.0035,0;6.2735,-.0721,0;5.4059,4.8995,0;

Duplicates CHEMBL5196444_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p7.sdf

Formula	C₃₃H₃₈N₇O₂
MW	564.71
InChIKey	PBLPUMCTPXMGKZ-JNLGPNHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	5.8867
PSA	110
MR	173.058
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.75114
PM7_Total_Energy_ev	-6453.10135
PM7_Electronic_Energy_ev	-64674.57518
PM7_Dipole_Debye	25.53471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.757
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	598.49
PM7_COSMO_Volue_cubic_ang	692.4
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	10.757
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-7.3805
PM7_Electronigativity_ev	7.3805
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	8.06630834443951
OPENEYE_Name	~{N}-[7-isobutyl-6-oxo-1-(3-piperidin-1-ium-1-ylpropyl)-5~{H}-imidazo[4,5-g]quinoxalin-2-yl]-4-(4-pyridyl)benzamide
SMILES	c1cc(ccc1c2ccncc2)C(=O)Nc3nc4cc5c(cc4n3CCC[NH+]6CCCCC6)nc(c(=O)[nH]5)CC(C)C
Canonical_SMILES	CC(Cc1nc2cc3c(cc2[nH]c1=O)nc(n3CCC[NH+]1CCCCC1)NC(=O)c1ccc(cc1)c1ccncc1)C
InChI	1/C33H37N7O2/c1-22(2)19-29-32(42)36-26-20-28-30(21-27(26)35-29)40(18-6-17-39-15-4-3-5-16-39)33(37-28)38-31(41)25-9-7-23(8-10-25)24-11-13-34-14-12-24/h7-14,20-22H,3-6,15-19H2,1-2H3,(H,36,42)(H,37,38,41)/p+1/fC33H38N7O2/h36,38-39H/q+1
InChI_3D	1S/C33H37N7O2/c1-22(2)19-29-32(42)36-26-20-28-30(21-27(26)35-29)40(18-6-17-39-15-4-3-5-16-39)33(37-28)38-31(41)25-9-7-23(8-10-25)24-11-13-34-14-12-24/h7-14,20-22H,3-6,15-19H2,1-2H3,(H,36,42)(H,37,38,41)/p+1
AuxInfo	1/1/N:27,28,22,23,24,30,1,2,3,4,5,6,9,10,25,26,32,31,29,7,8,33,11,12,13,17,15,14,19,16,21,20,18,34,36,38,35,40,39,37,42,41/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;s1d2;s5d6s11;s3d4;d7;s8;d8s14;s7d15;;;s19;s13;;s22;s22;s23;s24;;;s19;;s30;s30;s27s28s29;s9d10;s14d18;s15d19;s16s18s31;s17s20;s25s26s32;s18s21;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s40;s39;/rC:9.0363,-.5045,0;9.0357,-2.2395,0;8.0311,-.5042,0;8.0305,-2.2392,0;11.0307,-2.2402,0;11.0313,-.5052,0;2.6037,-1.5046,0;2.6012,.5067,0;12.0359,-2.2405,0;12.0365,-.5055,0;9.5335,-1.3722,0;10.5335,-1.3725,0;7.5231,-1.3715,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;5.0234,-.5047,0;;0,-1.0057,0;6.5231,-1.3712,0;7.6081,5.8892,0;7.6436,4.8898,0;6.7276,6.3633,0;6.7899,4.3591,0;5.8739,5.8326,0;-1.2374,1.8625,0;-2.6024,1.4925,0;-.8675,.4975,0;5.05,2.2127,0;4.7406,1.2617,0;5.3593,3.1636,0;-1.7349,.995,0;12.5439,-1.3732,0;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;.8679,-1.5035,0;5.9007,4.8278,0;6.0234,-.505,0;-.8653,-1.5069,0;6.0228,-2.2371,0;9.2871,-.072,0;9.2862,-2.6723,0;7.7825,-.0704,0;7.7817,-2.6729,0;10.78,-2.6728,0;10.7808,-.0725,0;2.6029,-2.0046,0;2.6005,1.0067,0;12.2845,-2.6744,0;12.2854,-.0719,0;7.7641,6.3642,0;8.1031,5.819,0;8.1327,4.9936,0;7.8302,4.426,0;6.3942,6.736,0;7.0371,6.756,0;7.1243,3.9874,0;6.4827,3.9646,0;5.3842,5.7317,0;5.6886,6.297,0;-.8037,1.6137,0;-1.6712,2.1112,0;-.9887,2.2962,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-3.0361,1.7412,0;-.6187,.9312,0;-1.1162,.0638,0;4.5745,2.3674,0;5.5255,2.058,0;5.2161,1.1071,0;4.2652,1.4164,0;4.8839,3.3183,0;5.8348,3.009,0;-1.9837,.5613,0;.8677,-2.0035,0;6.2735,-.0721,0;5.4059,4.8995,0;
Duplicates	CHEMBL5196444_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p7.sdf