CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16182_p7 (12891)

Formula C₂₄H₃₀N₅O

MW 404.53

InChIKey JHDZMASHNBKTPS-PHPWBNQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.7489

PSA 77.38

MR 126.221

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.91792

PM7_Total_Energy_ev -4572.24121

PM7_Electronic_Energy_ev -39165.44054

PM7_Dipole_Debye 20.84745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 446.83

PM7_COSMO_Volue_cubic_ang 509.86

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 6.407

PM7_Global_Hardness_ev 3.2035

PM7_Global_Softness_ev 0.3121585765568909

PM7_Chemical_Potential_ev -6.7755

PM7_Electronigativity_ev 6.7755

PM7_Back_Donation_Energy_ev -0.800875

PM7_Electrophilicity_ev 7.1651943577337285

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

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C3CC[NH+](CC3)Cc4cn(nc4C)C

Canonical_SMILES Cn1nc(c(c1)C[N@@H+]1CC[C@H](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)/p+1/fC24H30N5O/h26,29H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-1.0495,4.5125,0;2.4144,-2.883,0;1.1236,-1.3417,0;-1.2886,3.54,0;3.0164,-6.3019,0;3.3555,-5.3557,0;-2.286,3.4696,0;3.0564,-3.6496,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.8128,2.6196,0;-1.971,6.0399,0;-.6443,2.7752,0;-2.667,4.3946,0;-1.8993,5.0425,0;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;-.5863,4.7008,0;-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;-2.3878,2.3562,0;-3.2378,2.8829,0;-3.0762,2.1946,0;-2.4697,6.0041,0;-1.4722,6.0758,0;-2.0068,6.5387,0;-.2619,3.0973,0;-1.0267,2.453,0;1.7098,-6.0951,0;1.8619,-6.9477,0;2.221,-4.6753,0;.3221,2.3928,0;

Duplicates DB16182_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p7.sdf

Formula	C₂₄H₃₀N₅O
MW	404.53
InChIKey	JHDZMASHNBKTPS-PHPWBNQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.7489
PSA	77.38
MR	126.221
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.91792
PM7_Total_Energy_ev	-4572.24121
PM7_Electronic_Energy_ev	-39165.44054
PM7_Dipole_Debye	20.84745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	446.83
PM7_COSMO_Volue_cubic_ang	509.86
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	6.407
PM7_Global_Hardness_ev	3.2035
PM7_Global_Softness_ev	0.3121585765568909
PM7_Chemical_Potential_ev	-6.7755
PM7_Electronigativity_ev	6.7755
PM7_Back_Donation_Energy_ev	-0.800875
PM7_Electrophilicity_ev	7.1651943577337285
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-1-ium-4-yl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C3CC[NH+](CC3)Cc4cn(nc4C)C
Canonical_SMILES	Cn1nc(c(c1)C[N@@H+]1CC[C@H](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)/p+1/fC24H30N5O/h26,29H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-1.0495,4.5125,0;2.4144,-2.883,0;1.1236,-1.3417,0;-1.2886,3.54,0;3.0164,-6.3019,0;3.3555,-5.3557,0;-2.286,3.4696,0;3.0564,-3.6496,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.8128,2.6196,0;-1.971,6.0399,0;-.6443,2.7752,0;-2.667,4.3946,0;-1.8993,5.0425,0;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;-.5863,4.7008,0;-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;-2.3878,2.3562,0;-3.2378,2.8829,0;-3.0762,2.1946,0;-2.4697,6.0041,0;-1.4722,6.0758,0;-2.0068,6.5387,0;-.2619,3.0973,0;-1.0267,2.453,0;1.7098,-6.0951,0;1.8619,-6.9477,0;2.221,-4.6753,0;.3221,2.3928,0;
Duplicates	DB16182_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16182_p7.sdf