CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190822 (2533083)

Formula C₂₄H₂₃N₅O₂

MW 413.48

InChIKey SYLSYSWIXYFDKL-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 5.426

PSA 120.05

MR 123.223

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.52103

PM7_Total_Energy_ev -4779.15097

PM7_Electronic_Energy_ev -43841.67421

PM7_Dipole_Debye 6.18398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 392.37

PM7_COSMO_Volue_cubic_ang 493.01

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 3.4554246928399945

OPENEYE_Name 2-amino-8-(cyclopenten-1-yl)-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

SMILES c1cc(c2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4C)O)C)N)C(=O)N)C5=CCCC5

Canonical_SMILES Oc1ccc(c(c1C)n1c(N)c(c2c1nc1c(n2)cccc1C1=CCCC1)C(=O)N)C

InChI 1/C24H23N5O2/c1-12-10-11-17(30)13(2)21(12)29-22(25)18(23(26)31)20-24(29)28-19-15(14-6-3-4-7-14)8-5-9-16(19)27-20/h5-6,8-11,30H,3-4,7,25H2,1-2H3,(H2,26,31)/f/h26H2

InChI_3D 1S/C24H23N5O2/c1-12-10-11-17(30)13(2)21(12)29-22(25)18(23(26)31)20-24(29)28-19-15(14-6-3-4-7-14)8-5-9-16(19)27-20/h5-6,8-11,30H,3-4,7,25H2,1-2H3,(H2,26,31)

AuxInfo 1/1/N:23,24,20,22,1,17,21,2,4,3,5,8,9,18,6,10,14,7,11,12,13,16,19,15,28,29,25,26,27,31,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;;d4;d6s10;s7;d8s9;s5d9;s12;d7;;s6d17;s7;s17;s18;s20s21;s8;s9;s10d12;s11d15;s13s15s16;s16;s19;d19;s14;s1;s2;s3;s4;s5;s17;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s28;s29;s29;s31;/rC:;0,-1.0057,0;6.2616,-4.1439,0;.8679,.5078,0;5.5898,-4.8917,0;.8679,-1.5035,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.9709,-2.9844,0;4.6052,-4.6896,0;3.4722,-1.0081,0;5.0234,-.5047,0;1.6768,-3.0934,0;.8676,-2.5035,0;4.7406,1.2617,0;1.3678,-4.0463,0;.0591,-3.0921,0;.3634,-4.045,0;6.617,-2.4502,0;3.3214,-3.5225,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;3.9368,-5.4335,0;-.4337,.2487,0;-.4327,-1.2563,0;6.7509,-4.2466,0;.8679,1.0078,0;5.7462,-5.3666,0;2.1524,-2.9392,0;1.3153,-4.5435,0;1.8569,-4.1502,0;-.1904,-2.6588,0;-.3983,-3.2941,0;-.1261,-4.1471,0;.4144,-4.5424,0;6.989,-2.7844,0;6.2451,-2.1161,0;6.9512,-2.0783,0;3.2165,-4.0114,0;3.4262,-3.0336,0;2.8325,-3.4176,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;4.0919,-5.9089,0;

Duplicates CHEMBL5190822

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190822.sdf

Formula	C₂₄H₂₃N₅O₂
MW	413.48
InChIKey	SYLSYSWIXYFDKL-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	5.426
PSA	120.05
MR	123.223
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.52103
PM7_Total_Energy_ev	-4779.15097
PM7_Electronic_Energy_ev	-43841.67421
PM7_Dipole_Debye	6.18398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	392.37
PM7_COSMO_Volue_cubic_ang	493.01
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	3.4554246928399945
OPENEYE_Name	2-amino-8-(cyclopenten-1-yl)-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1cc(c2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4C)O)C)N)C(=O)N)C5=CCCC5
Canonical_SMILES	Oc1ccc(c(c1C)n1c(N)c(c2c1nc1c(n2)cccc1C1=CCCC1)C(=O)N)C
InChI	1/C24H23N5O2/c1-12-10-11-17(30)13(2)21(12)29-22(25)18(23(26)31)20-24(29)28-19-15(14-6-3-4-7-14)8-5-9-16(19)27-20/h5-6,8-11,30H,3-4,7,25H2,1-2H3,(H2,26,31)/f/h26H2
InChI_3D	1S/C24H23N5O2/c1-12-10-11-17(30)13(2)21(12)29-22(25)18(23(26)31)20-24(29)28-19-15(14-6-3-4-7-14)8-5-9-16(19)27-20/h5-6,8-11,30H,3-4,7,25H2,1-2H3,(H2,26,31)
AuxInfo	1/1/N:23,24,20,22,1,17,21,2,4,3,5,8,9,18,6,10,14,7,11,12,13,16,19,15,28,29,25,26,27,31,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;;d4;d6s10;s7;d8s9;s5d9;s12;d7;;s6d17;s7;s17;s18;s20s21;s8;s9;s10d12;s11d15;s13s15s16;s16;s19;d19;s14;s1;s2;s3;s4;s5;s17;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s28;s29;s29;s31;/rC:;0,-1.0057,0;6.2616,-4.1439,0;.8679,.5078,0;5.5898,-4.8917,0;.8679,-1.5035,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.9709,-2.9844,0;4.6052,-4.6896,0;3.4722,-1.0081,0;5.0234,-.5047,0;1.6768,-3.0934,0;.8676,-2.5035,0;4.7406,1.2617,0;1.3678,-4.0463,0;.0591,-3.0921,0;.3634,-4.045,0;6.617,-2.4502,0;3.3214,-3.5225,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;3.9368,-5.4335,0;-.4337,.2487,0;-.4327,-1.2563,0;6.7509,-4.2466,0;.8679,1.0078,0;5.7462,-5.3666,0;2.1524,-2.9392,0;1.3153,-4.5435,0;1.8569,-4.1502,0;-.1904,-2.6588,0;-.3983,-3.2941,0;-.1261,-4.1471,0;.4144,-4.5424,0;6.989,-2.7844,0;6.2451,-2.1161,0;6.9512,-2.0783,0;3.2165,-4.0114,0;3.4262,-3.0336,0;2.8325,-3.4176,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;4.0919,-5.9089,0;
Duplicates	CHEMBL5190822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190822.sdf