CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191227_s0_p7 (2533523)

Formula C₁₉H₁₆N₅O

MW 330.37

InChIKey UXLPCQZDOXNMLN-OTHJSGKFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.82438

PSA 85.64

MR 94.4791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.31711

PM7_Total_Energy_ev -3767.94502

PM7_Electronic_Energy_ev -28288.67046

PM7_Dipole_Debye 15.70615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.584

PM7_LUMO_Energy_ev -4.461

PM7_COSMO_Area_square_ang 349.77

PM7_COSMO_Volue_cubic_ang 387.13

PM7_Electron_Affinity_ev 4.461

PM7_Ionization_Energy_ev 11.584

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -8.0225

PM7_Electronigativity_ev 8.0225

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 9.035589814684824

OPENEYE_Name 1-(4-cyanophenyl)-3-[[(5~{R})-5~{H}-imidazo[1,5-b]isoindol-2-ium-5-yl]methyl]urea

SMILES C(#N)c1ccc(cc1)NC(=O)NCC2c3ccccc3-c4n2c[nH+]c4

Canonical_SMILES N#Cc1ccc(cc1)NC(=O)NC[C@H]1c2ccccc2c2n1c[nH]c2

InChI 1/C19H15N5O/c20-9-13-5-7-14(8-6-13)23-19(25)22-11-18-16-4-2-1-3-15(16)17-10-21-12-24(17)18/h1-8,10,12,18H,11H2,(H2,22,23,25)/p+1/fC19H16N5O/h21-23H/q+1

InChI_3D 1S/C19H16N5O/c20-9-13-5-7-14(8-6-13)23-19(25)22-11-18-16-4-2-1-3-15(16)17-10-21-12-24(17)18/h1-8,10,12,18,21H,11H2,(H2,22,23,25)/t18-/m0/s1

AuxInfo 1/1/N:2,3,6,7,4,5,8,9,1,16,19,14,10,13,11,12,15,18,17,20,21,24,23,22,25/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s1s4d5;d6;d7s11;s8d9;;s11;d15;;s12;s18;t1;d14s16;s14s15s18;s13s17;s17s19;d17;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;s19;s19;s23;s24;s21;s16;/rC:5.9413,-7.2062,0;.0051,1.0055,0;;6.8094,-5.7091,0;5.0744,-5.7083,0;.8736,1.5067,0;.8635,-.5043,0;6.8099,-4.7039,0;5.0749,-4.7031,0;5.9417,-6.2062,0;1.7426,.9967,0;1.7415,-.0079,0;5.9426,-4.1958,0;4.2422,.8118,0;2.6984,1.3061,0;3.2838,2.1191,0;5.0772,-2.6954,0;2.6967,-.3194,0;4.2119,-1.1951,0;5.9408,-8.2062,0;4.2379,1.8138,0;3.2908,.4981,0;5.943,-3.1958,0;5.0777,-1.6954,0;4.211,-3.1951,0;-.4273,1.2566,0;-.4343,-.2478,0;7.242,-5.9599,0;4.6417,-5.9588,0;.8754,2.0067,0;.86,-1.0043,0;7.2437,-4.4554,0;4.6412,-4.4542,0;4.648,.5197,0;2.493,-.776,0;3.9617,-1.628,0;4.462,-.7622,0;6.3762,-2.946,0;5.5108,-1.4456,0;4.6411,2.1095,0;3.1272,2.5939,0;

Duplicates CHEMBL5191227_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191227_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191227_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191227_s0_p7.sdf

Formula	C₁₉H₁₆N₅O
MW	330.37
InChIKey	UXLPCQZDOXNMLN-OTHJSGKFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.82438
PSA	85.64
MR	94.4791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.31711
PM7_Total_Energy_ev	-3767.94502
PM7_Electronic_Energy_ev	-28288.67046
PM7_Dipole_Debye	15.70615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.584
PM7_LUMO_Energy_ev	-4.461
PM7_COSMO_Area_square_ang	349.77
PM7_COSMO_Volue_cubic_ang	387.13
PM7_Electron_Affinity_ev	4.461
PM7_Ionization_Energy_ev	11.584
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-8.0225
PM7_Electronigativity_ev	8.0225
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	9.035589814684824
OPENEYE_Name	1-(4-cyanophenyl)-3-[[(5~{R})-5~{H}-imidazo[1,5-b]isoindol-2-ium-5-yl]methyl]urea
SMILES	C(#N)c1ccc(cc1)NC(=O)NCC2c3ccccc3-c4n2c[nH+]c4
Canonical_SMILES	N#Cc1ccc(cc1)NC(=O)NC[C@H]1c2ccccc2c2n1c[nH]c2
InChI	1/C19H15N5O/c20-9-13-5-7-14(8-6-13)23-19(25)22-11-18-16-4-2-1-3-15(16)17-10-21-12-24(17)18/h1-8,10,12,18H,11H2,(H2,22,23,25)/p+1/fC19H16N5O/h21-23H/q+1
InChI_3D	1S/C19H16N5O/c20-9-13-5-7-14(8-6-13)23-19(25)22-11-18-16-4-2-1-3-15(16)17-10-21-12-24(17)18/h1-8,10,12,18,21H,11H2,(H2,22,23,25)/t18-/m0/s1
AuxInfo	1/1/N:2,3,6,7,4,5,8,9,1,16,19,14,10,13,11,12,15,18,17,20,21,24,23,22,25/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s1s4d5;d6;d7s11;s8d9;;s11;d15;;s12;s18;t1;d14s16;s14s15s18;s13s17;s17s19;d17;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;s19;s19;s23;s24;s21;s16;/rC:5.9413,-7.2062,0;.0051,1.0055,0;;6.8094,-5.7091,0;5.0744,-5.7083,0;.8736,1.5067,0;.8635,-.5043,0;6.8099,-4.7039,0;5.0749,-4.7031,0;5.9417,-6.2062,0;1.7426,.9967,0;1.7415,-.0079,0;5.9426,-4.1958,0;4.2422,.8118,0;2.6984,1.3061,0;3.2838,2.1191,0;5.0772,-2.6954,0;2.6967,-.3194,0;4.2119,-1.1951,0;5.9408,-8.2062,0;4.2379,1.8138,0;3.2908,.4981,0;5.943,-3.1958,0;5.0777,-1.6954,0;4.211,-3.1951,0;-.4273,1.2566,0;-.4343,-.2478,0;7.242,-5.9599,0;4.6417,-5.9588,0;.8754,2.0067,0;.86,-1.0043,0;7.2437,-4.4554,0;4.6412,-4.4542,0;4.648,.5197,0;2.493,-.776,0;3.9617,-1.628,0;4.462,-.7622,0;6.3762,-2.946,0;5.5108,-1.4456,0;4.6411,2.1095,0;3.1272,2.5939,0;
Duplicates	CHEMBL5191227_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191227_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191227_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191227_s0_p7.sdf