CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194701_s0 (2537333)

Formula C₂₇H₂₉N₇O₃

MW 499.57

InChIKey BKUFWNBDTQDFTG-BKPKWSADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 3.2726

PSA 133.55

MR 152.771

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.71186

PM7_Total_Energy_ev -5897.31567

PM7_Electronic_Energy_ev -53646.04683

PM7_Dipole_Debye 7.20077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 513.61

PM7_COSMO_Volue_cubic_ang 588.5

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.4954940974391007

OPENEYE_Name 4-[3-[(2~{S})-3-oxo-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,4-dihydro-1~{H}-quinoxalin-2-yl]propyl]benzamide

SMILES c1cc(ccc1C(=O)N)CCCC2C(=O)Nc3cc(ccc3N2)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES O=C1Nc2cc(ccc2N[C@H]1CCCc1ccc(cc1)C(=O)N)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C27H29N7O3/c28-24(35)19-7-5-18(6-8-19)3-1-4-22-25(36)32-23-17-20(9-10-21(23)31-22)26(37)33-13-15-34(16-14-33)27-29-11-2-12-30-27/h2,5-12,17,22,31H,1,3-4,13-16H2,(H2,28,35)(H,32,36)/f/h32H,28H2

InChI_3D 1S/C27H29N7O3/c28-24(35)19-7-5-18(6-8-19)3-1-4-22-25(36)32-23-17-20(9-10-21(23)31-22)26(37)33-13-15-34(16-14-33)27-29-11-2-12-30-27/h2,5-12,17,22,31H,1,3-4,13-16H2,(H2,28,35)(H,32,36)/t22-/m0/s1

AuxInfo 1/1/N:27,7,25,26,4,5,1,2,3,6,9,10,22,23,20,21,8,13,11,12,14,24,15,19,17,18,16,34,28,29,31,30,33,32,37,35,36/E:(5,6)(7,8)(11,12)(13,14)(15,16)(29,30)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7;s1d2;s3d8;s4d5;s6;s8d14;;;s12;s11;;;s20;s21;s17;s13;s24;s25s26;s9d16;d10s16;s15s17;s14s24;s16s20s21;s18s22s23;s19;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s30;s31;s34;s34;/rC:9.4918,-1.936,0;9.792,-.2272,0;;8.5018,-1.762,0;8.802,-.0532,0;.8679,.5078,0;-1.4969,-7.8979,0;.8679,-1.5035,0;-2.3695,-7.3992,0;-.6345,-7.3918,0;10.1319,-1.1677,0;0,-1.0057,0;8.1518,-.8198,0;1.7358,0,0;1.7371,-1.0057,0;-1.5086,-5.893,0;3.4748,-1.0035,0;-1.5143,-1.8829,0;11.1168,-1.3407,0;-2.3781,-4.3967,0;-.6433,-4.3942,0;-2.3796,-3.3916,0;-.6448,-3.3891,0;3.4735,.0022,0;7.1669,-.6467,0;5.1971,-.3006,0;6.182,-.4737,0;-2.3797,-6.3942,0;-.636,-6.3918,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.51,-4.893,0;-1.5129,-2.8829,0;11.7591,-.5743,0;4.3408,-1.5036,0;-2.381,-1.3841,0;11.4594,-2.2802,0;9.6638,-2.4055,0;10.1137,.1556,0;-.4337,.2487,0;8.1817,-2.1462,0;8.6321,.417,0;.8679,1.0078,0;-1.4941,-8.3979,0;.8677,-2.0035,0;-2.8007,-7.6523,0;-.2004,-7.64,0;-2.5476,-4.8671,0;-2.8707,-4.311,0;-.151,-4.3071,0;-.4725,-4.8641,0;-2.8717,-3.4801,0;-2.553,-2.9226,0;-.4726,-2.9197,0;-.1524,-3.4762,0;3.6445,.472,0;7.0804,-1.1392,0;7.2534,-.1543,0;5.2836,.1918,0;5.1106,-.7931,0;6.0955,-.9661,0;6.2685,.0188,0;2.6037,-2.0046,0;2.5999,1.0067,0;11.5878,-.1045,0;12.2516,-.6608,0;

Duplicates CHEMBL5194701_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194701_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194701_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194701_s0.sdf

Formula	C₂₇H₂₉N₇O₃
MW	499.57
InChIKey	BKUFWNBDTQDFTG-BKPKWSADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	3.2726
PSA	133.55
MR	152.771
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.71186
PM7_Total_Energy_ev	-5897.31567
PM7_Electronic_Energy_ev	-53646.04683
PM7_Dipole_Debye	7.20077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	513.61
PM7_COSMO_Volue_cubic_ang	588.5
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.4954940974391007
OPENEYE_Name	4-[3-[(2~{S})-3-oxo-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,4-dihydro-1~{H}-quinoxalin-2-yl]propyl]benzamide
SMILES	c1cc(ccc1C(=O)N)CCCC2C(=O)Nc3cc(ccc3N2)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	O=C1Nc2cc(ccc2N[C@H]1CCCc1ccc(cc1)C(=O)N)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C27H29N7O3/c28-24(35)19-7-5-18(6-8-19)3-1-4-22-25(36)32-23-17-20(9-10-21(23)31-22)26(37)33-13-15-34(16-14-33)27-29-11-2-12-30-27/h2,5-12,17,22,31H,1,3-4,13-16H2,(H2,28,35)(H,32,36)/f/h32H,28H2
InChI_3D	1S/C27H29N7O3/c28-24(35)19-7-5-18(6-8-19)3-1-4-22-25(36)32-23-17-20(9-10-21(23)31-22)26(37)33-13-15-34(16-14-33)27-29-11-2-12-30-27/h2,5-12,17,22,31H,1,3-4,13-16H2,(H2,28,35)(H,32,36)/t22-/m0/s1
AuxInfo	1/1/N:27,7,25,26,4,5,1,2,3,6,9,10,22,23,20,21,8,13,11,12,14,24,15,19,17,18,16,34,28,29,31,30,33,32,37,35,36/E:(5,6)(7,8)(11,12)(13,14)(15,16)(29,30)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7;s1d2;s3d8;s4d5;s6;s8d14;;;s12;s11;;;s20;s21;s17;s13;s24;s25s26;s9d16;d10s16;s15s17;s14s24;s16s20s21;s18s22s23;s19;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s30;s31;s34;s34;/rC:9.4918,-1.936,0;9.792,-.2272,0;;8.5018,-1.762,0;8.802,-.0532,0;.8679,.5078,0;-1.4969,-7.8979,0;.8679,-1.5035,0;-2.3695,-7.3992,0;-.6345,-7.3918,0;10.1319,-1.1677,0;0,-1.0057,0;8.1518,-.8198,0;1.7358,0,0;1.7371,-1.0057,0;-1.5086,-5.893,0;3.4748,-1.0035,0;-1.5143,-1.8829,0;11.1168,-1.3407,0;-2.3781,-4.3967,0;-.6433,-4.3942,0;-2.3796,-3.3916,0;-.6448,-3.3891,0;3.4735,.0022,0;7.1669,-.6467,0;5.1971,-.3006,0;6.182,-.4737,0;-2.3797,-6.3942,0;-.636,-6.3918,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.51,-4.893,0;-1.5129,-2.8829,0;11.7591,-.5743,0;4.3408,-1.5036,0;-2.381,-1.3841,0;11.4594,-2.2802,0;9.6638,-2.4055,0;10.1137,.1556,0;-.4337,.2487,0;8.1817,-2.1462,0;8.6321,.417,0;.8679,1.0078,0;-1.4941,-8.3979,0;.8677,-2.0035,0;-2.8007,-7.6523,0;-.2004,-7.64,0;-2.5476,-4.8671,0;-2.8707,-4.311,0;-.151,-4.3071,0;-.4725,-4.8641,0;-2.8717,-3.4801,0;-2.553,-2.9226,0;-.4726,-2.9197,0;-.1524,-3.4762,0;3.6445,.472,0;7.0804,-1.1392,0;7.2534,-.1543,0;5.2836,.1918,0;5.1106,-.7931,0;6.0955,-.9661,0;6.2685,.0188,0;2.6037,-2.0046,0;2.5999,1.0067,0;11.5878,-.1045,0;12.2516,-.6608,0;
Duplicates	CHEMBL5194701_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194701_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194701_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194701_s0.sdf