CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07330_p0_t1 (6754)

Formula C₁₆H₂₃N₄O

MW 287.38

InChIKey KXSIHXHEHABEJX-IZQNARCDNA-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 132.85612

PM7_Total_Energy_ev -3309.79406

PM7_Electronic_Energy_ev -25105.53538

PM7_Dipole_Debye 20.4886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.639

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 326.19

PM7_COSMO_Volue_cubic_ang 361.28

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 11.639

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -7.7615

PM7_Electronigativity_ev 7.7615

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 7.768005448098001

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

SMILES c1cc(c2c(c1)[nH]c(n2)C3CC[NH+](CC3)CCC)C(=O)N

Canonical_SMILES CCC[N@@H+]1CC[C@H](CC1)c1nc2c([nH]1)cccc2C(=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/h18,20H,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:14,15,1,2,3,9,10,16,11,12,13,4,6,5,8,7,19,18,17,20,21/E:(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;;s9;s10;s7s9s10;;s14;s15;s5d7;s6s7;s8;s11s12s16;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;.8674,-2.5037,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;10.3272,-1.783,0;9.3272,-1.7859,0;8.3272,-1.7889,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;6.5772,-1.7942,0;.0011,-3.0032,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;10.3257,-1.283,0;10.3287,-2.283,0;10.8272,-1.7815,0;9.3287,-2.2859,0;9.3257,-1.2859,0;8.3287,-2.2889,0;8.3257,-1.2889,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;6.6635,-2.2867,0;

Duplicates DB07330_p0_t1;DB07330_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p0_t1.sdf

Formula	C₁₆H₂₃N₄O
MW	287.38
InChIKey	KXSIHXHEHABEJX-IZQNARCDNA-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	132.85612
PM7_Total_Energy_ev	-3309.79406
PM7_Electronic_Energy_ev	-25105.53538
PM7_Dipole_Debye	20.4886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.639
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	326.19
PM7_COSMO_Volue_cubic_ang	361.28
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	11.639
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-7.7615
PM7_Electronigativity_ev	7.7615
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	7.768005448098001
OPENEYE_Name	2-(1-propylpiperidin-1-ium-4-yl)-1~{H}-benzimidazole-4-carboxamide
SMILES	c1cc(c2c(c1)[nH]c(n2)C3CC[NH+](CC3)CCC)C(=O)N
Canonical_SMILES	CCC[N@@H+]1CC[C@H](CC1)c1nc2c([nH]1)cccc2C(=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/h18,20H,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:14,15,1,2,3,9,10,16,11,12,13,4,6,5,8,7,19,18,17,20,21/E:(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;;s9;s10;s7s9s10;;s14;s15;s5d7;s6s7;s8;s11s12s16;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;.8674,-2.5037,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;10.3272,-1.783,0;9.3272,-1.7859,0;8.3272,-1.7889,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;6.5772,-1.7942,0;.0011,-3.0032,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;10.3257,-1.283,0;10.3287,-2.283,0;10.8272,-1.7815,0;9.3287,-2.2859,0;9.3257,-1.2859,0;8.3287,-2.2889,0;8.3257,-1.2889,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;6.6635,-2.2867,0;
Duplicates	DB07330_p0_t1;DB07330_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07330_p0_t1.sdf