CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00711_p0 (788)

Formula C₁₀H₂₁N₃O

MW 199.3

InChIKey RCKMWOKWVGPNJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.5714

PSA 26.79

MR 65.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.07555

PM7_Total_Energy_ev -2366.00706

PM7_Electronic_Energy_ev -16088.77043

PM7_Dipole_Debye 3.01533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev 1.463

PM7_COSMO_Area_square_ang 242.82

PM7_COSMO_Volue_cubic_ang 272.19

PM7_Electron_Affinity_ev -1.463

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 10.101

PM7_Global_Hardness_ev 5.0505

PM7_Global_Softness_ev 0.198000198000198

PM7_Chemical_Potential_ev -3.5875

PM7_Electronigativity_ev 3.5875

PM7_Back_Donation_Energy_ev -1.262625

PM7_Electrophilicity_ev 1.2741467428967428

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

SMILES C(=O)(N1CCN(CC1)C)N(CC)CC

Canonical_SMILES CCN(C(=O)N1CCN(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

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

AuxInfo 1/0/N:6,7,8,9,10,4,5,2,3,1,12,13,11,14/E:(1,2)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.2334,-2.9976,0;1.2334,-2.9976,0;2.8495,-1.9306,0;2.3495,-1.0646,0;

Duplicates DB00711_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p0.sdf

Formula	C₁₀H₂₁N₃O
MW	199.3
InChIKey	RCKMWOKWVGPNJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.5714
PSA	26.79
MR	65.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.07555
PM7_Total_Energy_ev	-2366.00706
PM7_Electronic_Energy_ev	-16088.77043
PM7_Dipole_Debye	3.01533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	1.463
PM7_COSMO_Area_square_ang	242.82
PM7_COSMO_Volue_cubic_ang	272.19
PM7_Electron_Affinity_ev	-1.463
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	10.101
PM7_Global_Hardness_ev	5.0505
PM7_Global_Softness_ev	0.198000198000198
PM7_Chemical_Potential_ev	-3.5875
PM7_Electronigativity_ev	3.5875
PM7_Back_Donation_Energy_ev	-1.262625
PM7_Electrophilicity_ev	1.2741467428967428
OPENEYE_Name	~{N},~{N}-diethyl-4-methyl-piperazine-1-carboxamide
SMILES	C(=O)(N1CCN(CC1)C)N(CC)CC
Canonical_SMILES	CCN(C(=O)N1CCN(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
InChI_3D	1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3
AuxInfo	1/0/N:6,7,8,9,10,4,5,2,3,1,12,13,11,14/E:(1,2)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.2334,-2.9976,0;1.2334,-2.9976,0;2.8495,-1.9306,0;2.3495,-1.0646,0;
Duplicates	DB00711_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00711_p0.sdf