CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36732_t0 (11954)

Formula C₁₉H₁₈N₄

MW 302.38

InChIKey AWZAJKCMZKXLPZ-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 2.96

logP 3.2917

PSA 59.73

MR 97.1761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.97418

PM7_Total_Energy_ev -3318.51245

PM7_Electronic_Energy_ev -24167.72832

PM7_Dipole_Debye 2.83268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 346

PM7_COSMO_Volue_cubic_ang 377.8

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 3.3936377856365616

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

SMILES c1cc([nH]c1)Cc2ccc([nH]2)C=C3C=CC(=N3)Cc4ccc[nH]4

Canonical_SMILES c1c[nH]c(c1)CC1=N/C(=C/c2ccc([nH]2)Cc2[nH]ccc2)/C=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/h1-10,13,20-22H,11-12H2

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/h1-10,13,20-22H,11-12H2/b19-13+

AuxInfo 1/0/N:1,2,4,5,6,14,3,13,7,8,18,19,17,10,12,11,16,9,15,21,22,23,20/rA:41nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;d1;d2;d3;d4;d6;d5;;d13;s13;s14;s9w15;s10s11;s12s16;s15d16;s7s10;s8s12;s9s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;s18;s19;s19;s21;s22;s23;/rC:;7.591,6.8997,0;4.5296,2.519,0;1.0015,0,0;7.0902,6.0324,0;3.5281,2.519,0;-.3065,.9518,0;8.5685,6.6893,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;7.7586,5.2865,0;7.5077,1.7175,0;8.0084,2.5848,0;6.5301,1.928,0;7.34,3.3308,0;5.7873,1.2585,0;2.2648,1.2595,0;7.5493,4.3086,0;6.4221,2.9225,0;.5008,1.5426,0;8.6765,5.6947,0;4.0288,.9764,0;-.2944,-.4041,0;7.3882,7.3568,0;4.824,2.9231,0;1.2949,-.4049,0;6.5929,5.9807,0;3.2347,2.9238,0;-.7821,1.1061,0;8.9399,7.024,0;7.7104,1.2605,0;8.5057,2.6365,0;5.8914,.7695,0;2.1109,1.7352,0;2.4186,.7837,0;8.0382,4.204,0;7.0604,4.4133,0;.5,2.0426,0;9.1099,5.4454,0;4.0295,.4764,0;

Duplicates ChEBI36732_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36732_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36732_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36732_t0.sdf

Formula	C₁₉H₁₈N₄
MW	302.38
InChIKey	AWZAJKCMZKXLPZ-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	2.96
logP	3.2917
PSA	59.73
MR	97.1761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.97418
PM7_Total_Energy_ev	-3318.51245
PM7_Electronic_Energy_ev	-24167.72832
PM7_Dipole_Debye	2.83268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	346
PM7_COSMO_Volue_cubic_ang	377.8
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	3.3936377856365616
OPENEYE_Name	(5~{E})-2-(1~{H}-pyrrol-2-ylmethyl)-5-[[5-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-pyrrol-2-yl]methylene]pyrrole
SMILES	c1cc([nH]c1)Cc2ccc([nH]2)C=C3C=CC(=N3)Cc4ccc[nH]4
Canonical_SMILES	c1c[nH]c(c1)CC1=N/C(=C/c2ccc([nH]2)Cc2[nH]ccc2)/C=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/h1-10,13,20-22H,11-12H2
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/h1-10,13,20-22H,11-12H2/b19-13+
AuxInfo	1/0/N:1,2,4,5,6,14,3,13,7,8,18,19,17,10,12,11,16,9,15,21,22,23,20/rA:41nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;d1;d2;d3;d4;d6;d5;;d13;s13;s14;s9w15;s10s11;s12s16;s15d16;s7s10;s8s12;s9s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;s18;s19;s19;s21;s22;s23;/rC:;7.591,6.8997,0;4.5296,2.519,0;1.0015,0,0;7.0902,6.0324,0;3.5281,2.519,0;-.3065,.9518,0;8.5685,6.6893,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;7.7586,5.2865,0;7.5077,1.7175,0;8.0084,2.5848,0;6.5301,1.928,0;7.34,3.3308,0;5.7873,1.2585,0;2.2648,1.2595,0;7.5493,4.3086,0;6.4221,2.9225,0;.5008,1.5426,0;8.6765,5.6947,0;4.0288,.9764,0;-.2944,-.4041,0;7.3882,7.3568,0;4.824,2.9231,0;1.2949,-.4049,0;6.5929,5.9807,0;3.2347,2.9238,0;-.7821,1.1061,0;8.9399,7.024,0;7.7104,1.2605,0;8.5057,2.6365,0;5.8914,.7695,0;2.1109,1.7352,0;2.4186,.7837,0;8.0382,4.204,0;7.0604,4.4133,0;.5,2.0426,0;9.1099,5.4454,0;4.0295,.4764,0;
Duplicates	ChEBI36732_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36732_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36732_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36732_t0.sdf