CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196444_p0 (2539236)

Formula C₃₃H₃₇N₇O₂

MW 563.7

InChIKey PBLPUMCTPXMGKZ-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 5.6725

PSA 108.8

MR 172.095

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.28857

PM7_Total_Energy_ev -6445.98062

PM7_Electronic_Energy_ev -64432.17133

PM7_Dipole_Debye 8.2149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 591.18

PM7_COSMO_Volue_cubic_ang 692.35

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.3171864963503648

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

SMILES c1cc(ccc1c2ccncc2)C(=O)Nc3nc4cc5c(cc4n3CCCN6CCCCC6)nc(c(=O)[nH]5)CC(C)C

Canonical_SMILES CC(Cc1nc2cc3c(cc2[nH]c1=O)nc(n3CCCN1CCCCC1)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)/f/h36,38H

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)

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:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.2906,6.0264,0;6.9617,5.2849,0;5.3118,5.8216,0;6.6507,4.329,0;5.0008,4.8658,0;-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;5.6687,4.1146,0;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;6.1039,6.4902,0;6.7145,6.2916,0;7.2689,5.6794,0;7.4033,5.0505,0;4.8167,5.8919,0;5.2954,6.3214,0;7.1459,4.2602,0;6.6699,3.8294,0;4.6913,4.4731,0;4.5599,5.1015,0;-.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;

Duplicates CHEMBL5196444_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p0.sdf

Formula	C₃₃H₃₇N₇O₂
MW	563.7
InChIKey	PBLPUMCTPXMGKZ-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	5.6725
PSA	108.8
MR	172.095
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.28857
PM7_Total_Energy_ev	-6445.98062
PM7_Electronic_Energy_ev	-64432.17133
PM7_Dipole_Debye	8.2149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	591.18
PM7_COSMO_Volue_cubic_ang	692.35
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.3171864963503648
OPENEYE_Name	~{N}-[7-isobutyl-6-oxo-1-[3-(1-piperidyl)propyl]-5~{H}-imidazo[4,5-g]quinoxalin-2-yl]-4-(4-pyridyl)benzamide
SMILES	c1cc(ccc1c2ccncc2)C(=O)Nc3nc4cc5c(cc4n3CCCN6CCCCC6)nc(c(=O)[nH]5)CC(C)C
Canonical_SMILES	CC(Cc1nc2cc3c(cc2[nH]c1=O)nc(n3CCCN1CCCCC1)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)/f/h36,38H
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)
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:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.2906,6.0264,0;6.9617,5.2849,0;5.3118,5.8216,0;6.6507,4.329,0;5.0008,4.8658,0;-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;5.6687,4.1146,0;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;6.1039,6.4902,0;6.7145,6.2916,0;7.2689,5.6794,0;7.4033,5.0505,0;4.8167,5.8919,0;5.2954,6.3214,0;7.1459,4.2602,0;6.6699,3.8294,0;4.6913,4.4731,0;4.5599,5.1015,0;-.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;
Duplicates	CHEMBL5196444_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196444_p0.sdf