CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07330_p7_t0 (6755)

Formula C₁₆H₂₃N₄O

MW 287.38

InChIKey KXSIHXHEHABEJX-JYHDBVRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.1036

PSA 76.21

MR 88.4633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.34505

PM7_Total_Energy_ev -3310.07301

PM7_Electronic_Energy_ev -24900.66729

PM7_Dipole_Debye 13.20766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.542

PM7_LUMO_Energy_ev -3.646

PM7_COSMO_Area_square_ang 326.59

PM7_COSMO_Volue_cubic_ang 358.25

PM7_Electron_Affinity_ev 3.646

PM7_Ionization_Energy_ev 11.542

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -7.594

PM7_Electronigativity_ev 7.594

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 7.303550658561297

OPENEYE_Name 2-(1-propylpiperidin-1-ium-4-yl)-3~{H}-benzimidazole-4-carboxamide

SMILES c1cc(c2c(c1)nc([nH]2)C3CC[NH+](CC3)CCC)C(=O)N

Canonical_SMILES CCC[N@@H+]1CC[C@H](CC1)c1nc2c([nH]1)c(ccc2)C(=O)N

InChI 1/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)/p+1/fC16H23N4O/h19-20H,17H2/q+1

InChI_3D 1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)/p+1

AuxInfo 1/1/N:14,15,1,2,3,9,10,16,11,12,13,4,5,6,8,7,20,17,18,19,21/E:(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;s9;s10;s7s9s10;;s14;s15;s5d7;s6s7;s11s12s16;s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;s20;s20;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,2.5137,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1276,0;5.0358,.5023,0;10.3272,-.7772,0;9.3272,-.7802,0;8.3272,-.7831,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;1.734,3.0137,0;.002,3.0137,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;10.3257,-.2772,0;10.3287,-1.2772,0;10.8272,-.7757,0;9.3287,-1.2801,0;9.3257,-.2802,0;8.3287,-1.2831,0;8.3257,-.2831,0;2.8483,1.7923,0;2.167,2.7637,0;1.734,3.5137,0;6.6635,-1.2809,0;

Duplicates DB07330_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p7_t0.sdf

Formula	C₁₆H₂₃N₄O
MW	287.38
InChIKey	KXSIHXHEHABEJX-JYHDBVRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.1036
PSA	76.21
MR	88.4633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.34505
PM7_Total_Energy_ev	-3310.07301
PM7_Electronic_Energy_ev	-24900.66729
PM7_Dipole_Debye	13.20766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.542
PM7_LUMO_Energy_ev	-3.646
PM7_COSMO_Area_square_ang	326.59
PM7_COSMO_Volue_cubic_ang	358.25
PM7_Electron_Affinity_ev	3.646
PM7_Ionization_Energy_ev	11.542
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-7.594
PM7_Electronigativity_ev	7.594
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	7.303550658561297
OPENEYE_Name	2-(1-propylpiperidin-1-ium-4-yl)-3~{H}-benzimidazole-4-carboxamide
SMILES	c1cc(c2c(c1)nc([nH]2)C3CC[NH+](CC3)CCC)C(=O)N
Canonical_SMILES	CCC[N@@H+]1CC[C@H](CC1)c1nc2c([nH]1)c(ccc2)C(=O)N
InChI	1/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)/p+1/fC16H23N4O/h19-20H,17H2/q+1
InChI_3D	1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)/p+1
AuxInfo	1/1/N:14,15,1,2,3,9,10,16,11,12,13,4,5,6,8,7,20,17,18,19,21/E:(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;s9;s10;s7s9s10;;s14;s15;s5d7;s6s7;s11s12s16;s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;s20;s20;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,2.5137,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1276,0;5.0358,.5023,0;10.3272,-.7772,0;9.3272,-.7802,0;8.3272,-.7831,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;1.734,3.0137,0;.002,3.0137,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;10.3257,-.2772,0;10.3287,-1.2772,0;10.8272,-.7757,0;9.3287,-1.2801,0;9.3257,-.2802,0;8.3287,-1.2831,0;8.3257,-.2831,0;2.8483,1.7923,0;2.167,2.7637,0;1.734,3.5137,0;6.6635,-1.2809,0;
Duplicates	DB07330_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p7_t0.sdf