CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36731_t0 (11952)

Formula C₁₉H₁₈N₄

MW 302.38

InChIKey KLHZOSKFGKRMLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.2696

PSA 59.73

MR 97.3351

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.10458

PM7_Total_Energy_ev -3318.32853

PM7_Electronic_Energy_ev -26311.95672

PM7_Dipole_Debye 2.94631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 314.42

PM7_COSMO_Volue_cubic_ang 381.3

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 3.6262594534915817

OPENEYE_Name 2-[(~{E})-pyrrol-2-ylidenemethyl]-5-[[5-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrole

SMILES c1cc([nH]c1)Cc2ccc([nH]2)Cc3ccc([nH]3)C=C4C=CC=N4

Canonical_SMILES C1=C/C(=Cc2ccc([nH]2)Cc2ccc([nH]2)Cc2ccc[nH]2)/N=C1

InChI 1/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2

InChI_3D 1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2/b14-11+

AuxInfo 1/0/N:13,1,14,3,2,5,4,6,15,7,17,18,19,16,9,8,11,10,12,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;d1;d2;d3;d4;d5;d6;;d13;s13;s14;s8w16;s9s11;s10s12;d15s16;s7s9;s8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s17;s18;s18;s19;s19;s21;s22;s23;/rC:;6.215,5.6722,0;1.0015,0,0;5.4037,5.085,0;4.0226,.9758,0;4.8339,1.563,0;-.3065,.9518,0;7.0214,5.0808,0;1.3133,.9518,0;5.7092,4.1311,0;3.2163,1.5672,0;4.5284,2.5169,0;8.0145,7.9796,0;7.5138,7.1123,0;8.9921,7.7692,0;8.1822,6.3664,0;7.9729,5.3885,0;2.2648,1.2595,0;5.1188,3.324,0;9.1001,6.7746,0;.5008,1.5426,0;6.7138,4.1289,0;3.5239,2.5191,0;-.2944,-.4041,0;6.2166,6.1722,0;1.2949,-.4049,0;4.9287,5.2409,0;4.0211,.4758,0;5.309,1.4071,0;-.7821,1.1061,0;7.8118,8.4367,0;7.0164,7.0606,0;9.3635,8.1039,0;8.344,5.0534,0;2.1109,1.7352,0;2.4186,.7837,0;5.5224,3.0288,0;4.7153,3.6192,0;.5,2.0426,0;7.0076,3.7243,0;3.2301,2.9237,0;

Duplicates ChEBI36731_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t0.sdf

Formula	C₁₉H₁₈N₄
MW	302.38
InChIKey	KLHZOSKFGKRMLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.2696
PSA	59.73
MR	97.3351
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.10458
PM7_Total_Energy_ev	-3318.32853
PM7_Electronic_Energy_ev	-26311.95672
PM7_Dipole_Debye	2.94631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	314.42
PM7_COSMO_Volue_cubic_ang	381.3
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	3.6262594534915817
OPENEYE_Name	2-[(~{E})-pyrrol-2-ylidenemethyl]-5-[[5-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrole
SMILES	c1cc([nH]c1)Cc2ccc([nH]2)Cc3ccc([nH]3)C=C4C=CC=N4
Canonical_SMILES	C1=C/C(=Cc2ccc([nH]2)Cc2ccc([nH]2)Cc2ccc[nH]2)/N=C1
InChI	1/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2
InChI_3D	1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2/b14-11+
AuxInfo	1/0/N:13,1,14,3,2,5,4,6,15,7,17,18,19,16,9,8,11,10,12,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;d1;d2;d3;d4;d5;d6;;d13;s13;s14;s8w16;s9s11;s10s12;d15s16;s7s9;s8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s17;s18;s18;s19;s19;s21;s22;s23;/rC:;6.215,5.6722,0;1.0015,0,0;5.4037,5.085,0;4.0226,.9758,0;4.8339,1.563,0;-.3065,.9518,0;7.0214,5.0808,0;1.3133,.9518,0;5.7092,4.1311,0;3.2163,1.5672,0;4.5284,2.5169,0;8.0145,7.9796,0;7.5138,7.1123,0;8.9921,7.7692,0;8.1822,6.3664,0;7.9729,5.3885,0;2.2648,1.2595,0;5.1188,3.324,0;9.1001,6.7746,0;.5008,1.5426,0;6.7138,4.1289,0;3.5239,2.5191,0;-.2944,-.4041,0;6.2166,6.1722,0;1.2949,-.4049,0;4.9287,5.2409,0;4.0211,.4758,0;5.309,1.4071,0;-.7821,1.1061,0;7.8118,8.4367,0;7.0164,7.0606,0;9.3635,8.1039,0;8.344,5.0534,0;2.1109,1.7352,0;2.4186,.7837,0;5.5224,3.0288,0;4.7153,3.6192,0;.5,2.0426,0;7.0076,3.7243,0;3.2301,2.9237,0;
Duplicates	ChEBI36731_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t0.sdf