CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06861_s0_p0 (6180)

Formula C₁₂H₂₂N₂O₂

MW 226.32

InChIKey FCDJKFJACUMSOZ-XHNVSEPUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 2.2589

PSA 87.17

MR 65.3439

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.93298

PM7_Total_Energy_ev -2734.31655

PM7_Electronic_Energy_ev -17872.30942

PM7_Dipole_Debye 3.65137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev 0.75

PM7_COSMO_Area_square_ang 282.7

PM7_COSMO_Volue_cubic_ang 304.3

PM7_Electron_Affinity_ev -0.75

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 10.05

PM7_Global_Hardness_ev 5.025

PM7_Global_Softness_ev 0.19900497512437812

PM7_Chemical_Potential_ev -4.275

PM7_Electronigativity_ev 4.275

PM7_Back_Donation_Energy_ev -1.25625

PM7_Electrophilicity_ev 1.8184701492537314

OPENEYE_Name (6~{R})-6-[(1~{R},2~{S})-2-hydroxycyclopentyl]-7-oxo-heptanamidine

SMILES C(=O)C(C1CCCC1O)CCCCC(=N)N

Canonical_SMILES O=C[C@@H]([C@H]1CCC[C@@H]1O)CCCCC(=N)N

InChI 1/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/f/h13H,14H2

InChI_3D 1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1

AuxInfo 1/1/N:10,9,3,11,4,5,8,1,12,6,7,2,13,14,15,16/E:(13,14)/F:m/rA:38cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s8;s9;s10;s1s6s11;w2;s2;d1;s7;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s16;/rC:-.9328,3.5113,0;-5.0282,6.5491,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.3574,5.8074,0;-3.6867,5.0657,0;-3.016,4.324,0;-2.3452,3.5823,0;-1.6745,2.8406,0;-4.7212,7.5008,0;-6.0059,6.339,0;.0189,3.2043,0;-2.9071,.2411,0;-1.0378,4.0002,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.9866,6.1427,0;-4.7283,5.472,0;-3.3158,5.401,0;-4.0575,4.7303,0;-2.6451,4.6593,0;-3.3868,3.9886,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-2.0453,2.5052,0;-5.0566,7.8716,0;-6.1593,5.8632,0;-6.3412,6.7099,0;-3.3114,.5353,0;

Duplicates DB06861_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06861_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06861_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06861_s0_p0.sdf

Formula	C₁₂H₂₂N₂O₂
MW	226.32
InChIKey	FCDJKFJACUMSOZ-XHNVSEPUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	2.2589
PSA	87.17
MR	65.3439
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.93298
PM7_Total_Energy_ev	-2734.31655
PM7_Electronic_Energy_ev	-17872.30942
PM7_Dipole_Debye	3.65137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	0.75
PM7_COSMO_Area_square_ang	282.7
PM7_COSMO_Volue_cubic_ang	304.3
PM7_Electron_Affinity_ev	-0.75
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	10.05
PM7_Global_Hardness_ev	5.025
PM7_Global_Softness_ev	0.19900497512437812
PM7_Chemical_Potential_ev	-4.275
PM7_Electronigativity_ev	4.275
PM7_Back_Donation_Energy_ev	-1.25625
PM7_Electrophilicity_ev	1.8184701492537314
OPENEYE_Name	(6~{R})-6-[(1~{R},2~{S})-2-hydroxycyclopentyl]-7-oxo-heptanamidine
SMILES	C(=O)C(C1CCCC1O)CCCCC(=N)N
Canonical_SMILES	O=C[C@@H]([C@H]1CCC[C@@H]1O)CCCCC(=N)N
InChI	1/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/f/h13H,14H2
InChI_3D	1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
AuxInfo	1/1/N:10,9,3,11,4,5,8,1,12,6,7,2,13,14,15,16/E:(13,14)/F:m/rA:38cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s8;s9;s10;s1s6s11;w2;s2;d1;s7;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s16;/rC:-.9328,3.5113,0;-5.0282,6.5491,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.3574,5.8074,0;-3.6867,5.0657,0;-3.016,4.324,0;-2.3452,3.5823,0;-1.6745,2.8406,0;-4.7212,7.5008,0;-6.0059,6.339,0;.0189,3.2043,0;-2.9071,.2411,0;-1.0378,4.0002,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.9866,6.1427,0;-4.7283,5.472,0;-3.3158,5.401,0;-4.0575,4.7303,0;-2.6451,4.6593,0;-3.3868,3.9886,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-2.0453,2.5052,0;-5.0566,7.8716,0;-6.1593,5.8632,0;-6.3412,6.7099,0;-3.3114,.5353,0;
Duplicates	DB06861_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06861_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06861_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06861_s0_p0.sdf