CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36731_t1 (11953)

Formula C₁₉H₁₈N₄

MW 302.38

InChIKey LSDGMSBPPKKMRH-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.2474

PSA 63.16

MR 92.5658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.2656

PM7_Total_Energy_ev -3318.84332

PM7_Electronic_Energy_ev -25926.39907

PM7_Dipole_Debye 5.7029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.597

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 321.65

PM7_COSMO_Volue_cubic_ang 383.11

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 7.597

PM7_Energy_Gap_ev 6.459

PM7_Global_Hardness_ev 3.2295

PM7_Global_Softness_ev 0.3096454559529339

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -0.807375

PM7_Electrophilicity_ev 2.9532522449295557

OPENEYE_Name 2-(1~{H}-pyrrol-2-ylmethyl)-5-[(~{Z})-[(5~{Z})-5-(1~{H}-pyrrol-2-ylmethylene)pyrrol-2-ylidene]methyl]-1~{H}-pyrrole

SMILES c1cc([nH]c1)Cc2ccc([nH]2)C=c3ccc(=Cc4ccc[nH]4)[nH]3

Canonical_SMILES c1ccc([nH]1)Cc1ccc([nH]1)/C=c1/cc/c(=Cc2ccc[nH]2)/[nH]1

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/h1-11,13,20-23H,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/h1-11,13,20-23H,12H2/b16-11-,18-13-

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;d2;;s5;d1;s2;d3;s4;d5;d6;;s13;d13;d14;w8s16;s9s11;w10s12;s15s16;s7s9;s8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s17;s18;s18;s19;s20;s21;s22;s23;/rC:;7.7005,3.5487,0;1.0015,0,0;6.7863,3.9578,0;4.0226,.9758,0;4.8339,1.563,0;-.3065,.9518,0;7.5916,2.5548,0;1.3133,.9518,0;6.113,3.2163,0;3.2163,1.5672,0;4.5284,2.5169,0;10.5986,3.1441,0;9.5971,3.1441,0;10.9051,2.1923,0;9.2853,2.1923,0;8.3338,1.8846,0;2.2648,1.2595,0;5.1188,3.324,0;10.0978,1.6015,0;.5008,1.5426,0;6.6134,2.3452,0;3.5239,2.5191,0;-.2944,-.4041,0;8.1343,3.7974,0;1.2949,-.4049,0;6.6839,4.4471,0;4.0211,.4758,0;5.309,1.4071,0;-.7821,1.1061,0;10.893,3.5482,0;9.3037,3.5489,0;11.3807,2.038,0;8.2291,1.3957,0;2.1109,1.7352,0;2.4186,.7837,0;4.9169,3.7814,0;10.0985,1.1015,0;.5,2.0426,0;6.4099,1.8885,0;3.2301,2.9237,0;

Duplicates ChEBI36731_t1;ChEBI36732_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t1.sdf

Formula	C₁₉H₁₈N₄
MW	302.38
InChIKey	LSDGMSBPPKKMRH-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.2474
PSA	63.16
MR	92.5658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.2656
PM7_Total_Energy_ev	-3318.84332
PM7_Electronic_Energy_ev	-25926.39907
PM7_Dipole_Debye	5.7029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.597
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	321.65
PM7_COSMO_Volue_cubic_ang	383.11
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	7.597
PM7_Energy_Gap_ev	6.459
PM7_Global_Hardness_ev	3.2295
PM7_Global_Softness_ev	0.3096454559529339
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-0.807375
PM7_Electrophilicity_ev	2.9532522449295557
OPENEYE_Name	2-(1~{H}-pyrrol-2-ylmethyl)-5-[(~{Z})-[(5~{Z})-5-(1~{H}-pyrrol-2-ylmethylene)pyrrol-2-ylidene]methyl]-1~{H}-pyrrole
SMILES	c1cc([nH]c1)Cc2ccc([nH]2)C=c3ccc(=Cc4ccc[nH]4)[nH]3
Canonical_SMILES	c1ccc([nH]1)Cc1ccc([nH]1)/C=c1/cc/c(=Cc2ccc[nH]2)/[nH]1
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/h1-11,13,20-23H,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/h1-11,13,20-23H,12H2/b16-11-,18-13-
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;d2;;s5;d1;s2;d3;s4;d5;d6;;s13;d13;d14;w8s16;s9s11;w10s12;s15s16;s7s9;s8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s17;s18;s18;s19;s20;s21;s22;s23;/rC:;7.7005,3.5487,0;1.0015,0,0;6.7863,3.9578,0;4.0226,.9758,0;4.8339,1.563,0;-.3065,.9518,0;7.5916,2.5548,0;1.3133,.9518,0;6.113,3.2163,0;3.2163,1.5672,0;4.5284,2.5169,0;10.5986,3.1441,0;9.5971,3.1441,0;10.9051,2.1923,0;9.2853,2.1923,0;8.3338,1.8846,0;2.2648,1.2595,0;5.1188,3.324,0;10.0978,1.6015,0;.5008,1.5426,0;6.6134,2.3452,0;3.5239,2.5191,0;-.2944,-.4041,0;8.1343,3.7974,0;1.2949,-.4049,0;6.6839,4.4471,0;4.0211,.4758,0;5.309,1.4071,0;-.7821,1.1061,0;10.893,3.5482,0;9.3037,3.5489,0;11.3807,2.038,0;8.2291,1.3957,0;2.1109,1.7352,0;2.4186,.7837,0;4.9169,3.7814,0;10.0985,1.1015,0;.5,2.0426,0;6.4099,1.8885,0;3.2301,2.9237,0;
Duplicates	ChEBI36731_t1;ChEBI36732_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36731_t1.sdf