CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00425 (426)

Formula C₁₉H₂₁N₃O

MW 307.39

InChIKey ZAFYATHCZYHLPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2488

PSA 37.61

MR 93.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.77926

PM7_Total_Energy_ev -3470.64281

PM7_Electronic_Energy_ev -27322.73962

PM7_Dipole_Debye 6.16667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 341.98

PM7_COSMO_Volue_cubic_ang 388.67

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.35498168245593

OPENEYE_Name ~{N},~{N}-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide

SMILES c1cc(ccc1c2c(n3c(n2)ccc(c3)C)CC(=O)N(C)C)C

Canonical_SMILES Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C

InChI 1/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3

InChI_3D 1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,3,4,11,1,2,10,19,12,6,13,5,8,9,14,7,20,22,21,23/E:(3,4)(5,6)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;s6;s13;;;s8s14;s7d9;s8s9s12;s14s17s18;d14;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.5437,3.9322,0;7.2962,.5024,0;-1.5181,1.8764,0;1.8964,4.4675,0;3.1836,5.6264,0;3.2346,2.9811,0;2.6938,-.3126,0;1.736,1.0058,0;2.8746,4.6753,0;4.5218,4.1401,0;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;7.2962,.0024,0;7.2962,1.0024,0;7.7962,.5025,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;2.0004,3.9784,0;1.7925,4.9565,0;1.4074,4.3635,0;2.7081,5.7809,0;3.6592,5.4719,0;3.3382,6.1019,0;2.7591,3.1357,0;3.7102,2.8266,0;

Duplicates DB00425

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00425.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00425.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00425.sdf

Formula	C₁₉H₂₁N₃O
MW	307.39
InChIKey	ZAFYATHCZYHLPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2488
PSA	37.61
MR	93.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.77926
PM7_Total_Energy_ev	-3470.64281
PM7_Electronic_Energy_ev	-27322.73962
PM7_Dipole_Debye	6.16667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	341.98
PM7_COSMO_Volue_cubic_ang	388.67
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.35498168245593
OPENEYE_Name	~{N},~{N}-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)C)CC(=O)N(C)C)C
Canonical_SMILES	Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C
InChI	1/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
InChI_3D	1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,3,4,11,1,2,10,19,12,6,13,5,8,9,14,7,20,22,21,23/E:(3,4)(5,6)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;s6;s13;;;s8s14;s7d9;s8s9s12;s14s17s18;d14;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.5437,3.9322,0;7.2962,.5024,0;-1.5181,1.8764,0;1.8964,4.4675,0;3.1836,5.6264,0;3.2346,2.9811,0;2.6938,-.3126,0;1.736,1.0058,0;2.8746,4.6753,0;4.5218,4.1401,0;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;7.2962,.0024,0;7.2962,1.0024,0;7.7962,.5025,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;2.0004,3.9784,0;1.7925,4.9565,0;1.4074,4.3635,0;2.7081,5.7809,0;3.6592,5.4719,0;3.3382,6.1019,0;2.7591,3.1357,0;3.7102,2.8266,0;
Duplicates	DB00425
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00425.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00425.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00425.sdf