CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16182_p0 (12890)

Formula C₂₄H₂₉N₅O

MW 403.53

InChIKey JHDZMASHNBKTPS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.5347

PSA 76.18

MR 125.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.7065

PM7_Total_Energy_ev -4564.61445

PM7_Electronic_Energy_ev -38826.84491

PM7_Dipole_Debye 5.02147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 439.43

PM7_COSMO_Volue_cubic_ang 509.57

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.392778833967047

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-piperidyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C3CCN(CC3)Cc4cn(nc4C)C

Canonical_SMILES Cn1nc(c(c1)CN1CCC(CC1)c1ccc(cc1)C(=O)Nc1ccccc1N)C

InChI 1/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)

AuxInfo 1/1/N:22,23,1,2,7,8,5,6,3,4,17,18,19,20,9,24,15,11,21,10,12,13,14,16,28,29,25,26,27,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;d8s13;s12;s10;;;s17;s18;s11s17s18;s15;;s12;d15;s9s23s25;s19s20s24;s13;s14s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;/rC:4.6463,-6.897,0;4.9919,-5.9586,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;3.6618,-7.0725,0;4.3466,-5.1879,0;.8095,4.6001,0;2.4144,-2.883,0;1.1236,-1.3417,0;0,4.0104,0;3.0164,-6.3019,0;3.3555,-5.3557,0;-.8082,4.5992,0;3.0564,-3.6496,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4716,4.0556,0;1.0889,6.362,0;0,3.0104,0;-.5036,5.5521,0;.501,5.553,0;0,2.0104,0;2.0319,-6.4775,0;2.7135,-4.589,0;4.0414,-3.4769,0;4.9673,-7.2803,0;5.4846,-5.8729,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;3.491,-7.5425,0;4.5194,-4.7188,0;1.285,4.4457,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.3163,3.5803,0;-2.6269,4.5308,0;-2.9469,3.9002,0;.6844,6.6559,0;1.4933,6.0681,0;1.3828,6.7665,0;.5,3.0104,0;-.5,3.0104,0;1.7098,-6.0951,0;1.8619,-6.9477,0;2.221,-4.6753,0;

Duplicates DB16182_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p0.sdf

Formula	C₂₄H₂₉N₅O
MW	403.53
InChIKey	JHDZMASHNBKTPS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.5347
PSA	76.18
MR	125.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.7065
PM7_Total_Energy_ev	-4564.61445
PM7_Electronic_Energy_ev	-38826.84491
PM7_Dipole_Debye	5.02147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	439.43
PM7_COSMO_Volue_cubic_ang	509.57
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.392778833967047
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-piperidyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C3CCN(CC3)Cc4cn(nc4C)C
Canonical_SMILES	Cn1nc(c(c1)CN1CCC(CC1)c1ccc(cc1)C(=O)Nc1ccccc1N)C
InChI	1/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)
AuxInfo	1/1/N:22,23,1,2,7,8,5,6,3,4,17,18,19,20,9,24,15,11,21,10,12,13,14,16,28,29,25,26,27,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;d8s13;s12;s10;;;s17;s18;s11s17s18;s15;;s12;d15;s9s23s25;s19s20s24;s13;s14s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;/rC:4.6463,-6.897,0;4.9919,-5.9586,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;3.6618,-7.0725,0;4.3466,-5.1879,0;.8095,4.6001,0;2.4144,-2.883,0;1.1236,-1.3417,0;0,4.0104,0;3.0164,-6.3019,0;3.3555,-5.3557,0;-.8082,4.5992,0;3.0564,-3.6496,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4716,4.0556,0;1.0889,6.362,0;0,3.0104,0;-.5036,5.5521,0;.501,5.553,0;0,2.0104,0;2.0319,-6.4775,0;2.7135,-4.589,0;4.0414,-3.4769,0;4.9673,-7.2803,0;5.4846,-5.8729,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;3.491,-7.5425,0;4.5194,-4.7188,0;1.285,4.4457,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.3163,3.5803,0;-2.6269,4.5308,0;-2.9469,3.9002,0;.6844,6.6559,0;1.4933,6.0681,0;1.3828,6.7665,0;.5,3.0104,0;-.5,3.0104,0;1.7098,-6.0951,0;1.8619,-6.9477,0;2.221,-4.6753,0;
Duplicates	DB16182_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p0.sdf