CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00711_p7 (789)

Formula C₁₀H₂₂N₃O

MW 200.3

InChIKey RCKMWOKWVGPNJF-PBERDNBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.7856

PSA 27.99

MR 66.1397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.25473

PM7_Total_Energy_ev -2373.24341

PM7_Electronic_Energy_ev -16461.05043

PM7_Dipole_Debye 11.41643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.145

PM7_LUMO_Energy_ev -3.963

PM7_COSMO_Area_square_ang 244.76

PM7_COSMO_Volue_cubic_ang 277.41

PM7_Electron_Affinity_ev 3.963

PM7_Ionization_Energy_ev 12.145

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -8.054

PM7_Electronigativity_ev 8.054

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 7.928002444390125

OPENEYE_Name ~{N},~{N}-diethyl-4-methyl-piperazin-4-ium-1-carboxamide

SMILES C(=O)(N1CC[NH+](CC1)C)N(CC)CC

Canonical_SMILES CCN(C(=O)N1CC[NH+](CC1)C)CC

InChI 1/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1/fC10H22N3O/h11H/q+1

InChI_3D 1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1

AuxInfo 1/1/N:6,7,8,9,10,4,5,2,3,1,12,13,11,14/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s6;s7;s1s2s3;s4s5s8;s1s9s10;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;3.4655,-.9976,0;-.2601,2.851,0;1.7334,-2.9976,0;2.5995,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2334,-3.9976,0;2.2334,-3.9976,0;1.7334,-4.4976,0;3.7155,-1.4306,0;3.2155,-.5646,0;3.8985,-.7476,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.2334,-2.9976,0;1.2334,-2.9976,0;2.8495,-1.9306,0;2.3495,-1.0646,0;1.1895,1.895,0;

Duplicates DB00711_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p7.sdf

Formula	C₁₀H₂₂N₃O
MW	200.3
InChIKey	RCKMWOKWVGPNJF-PBERDNBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.7856
PSA	27.99
MR	66.1397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.25473
PM7_Total_Energy_ev	-2373.24341
PM7_Electronic_Energy_ev	-16461.05043
PM7_Dipole_Debye	11.41643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.145
PM7_LUMO_Energy_ev	-3.963
PM7_COSMO_Area_square_ang	244.76
PM7_COSMO_Volue_cubic_ang	277.41
PM7_Electron_Affinity_ev	3.963
PM7_Ionization_Energy_ev	12.145
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-8.054
PM7_Electronigativity_ev	8.054
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	7.928002444390125
OPENEYE_Name	~{N},~{N}-diethyl-4-methyl-piperazin-4-ium-1-carboxamide
SMILES	C(=O)(N1CC[NH+](CC1)C)N(CC)CC
Canonical_SMILES	CCN(C(=O)N1CC[NH+](CC1)C)CC
InChI	1/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1/fC10H22N3O/h11H/q+1
InChI_3D	1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1
AuxInfo	1/1/N:6,7,8,9,10,4,5,2,3,1,12,13,11,14/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s6;s7;s1s2s3;s4s5s8;s1s9s10;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;3.4655,-.9976,0;-.2601,2.851,0;1.7334,-2.9976,0;2.5995,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2334,-3.9976,0;2.2334,-3.9976,0;1.7334,-4.4976,0;3.7155,-1.4306,0;3.2155,-.5646,0;3.8985,-.7476,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.2334,-2.9976,0;1.2334,-2.9976,0;2.8495,-1.9306,0;2.3495,-1.0646,0;1.1895,1.895,0;
Duplicates	DB00711_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p7.sdf