CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01874_p7 (2110)

Formula C₈H₁₄NO

MW 140.2

InChIKey QQXLDOJGLXJCSE-QRARZPDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.9642

PSA 21.51

MR 44.3157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.51732

PM7_Total_Energy_ev -1646.68898

PM7_Electronic_Energy_ev -9471.26263

PM7_Dipole_Debye 7.51963

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.063

PM7_LUMO_Energy_ev -4.14

PM7_COSMO_Area_square_ang 172.69

PM7_COSMO_Volue_cubic_ang 184.13

PM7_Electron_Affinity_ev 4.14

PM7_Ionization_Energy_ev 14.063

PM7_Energy_Gap_ev 9.923

PM7_Global_Hardness_ev 4.9615

PM7_Global_Softness_ev 0.2015519500151164

PM7_Chemical_Potential_ev -9.1015

PM7_Electronigativity_ev 9.1015

PM7_Back_Donation_Energy_ev -1.240375

PM7_Electrophilicity_ev 8.348009901239545

OPENEYE_Name (1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one

SMILES C1(=O)CC2CCC(C1)[NH+]2C

Canonical_SMILES O=C1C[C@@H]2CC[C@H](C1)[N@H+]2C

InChI 1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/fC8H14NO/h9H/q+1

InChI_3D 1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+

AuxInfo 1/1/N:8,4,5,2,3,6,7,1,9,10/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:24cCCCCCCCCN+OHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;-1.9728,3.8288,0;.4327,-.9015,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;

Duplicates DB01874_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p7.sdf

Formula	C₈H₁₄NO
MW	140.2
InChIKey	QQXLDOJGLXJCSE-QRARZPDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.9642
PSA	21.51
MR	44.3157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.51732
PM7_Total_Energy_ev	-1646.68898
PM7_Electronic_Energy_ev	-9471.26263
PM7_Dipole_Debye	7.51963
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.063
PM7_LUMO_Energy_ev	-4.14
PM7_COSMO_Area_square_ang	172.69
PM7_COSMO_Volue_cubic_ang	184.13
PM7_Electron_Affinity_ev	4.14
PM7_Ionization_Energy_ev	14.063
PM7_Energy_Gap_ev	9.923
PM7_Global_Hardness_ev	4.9615
PM7_Global_Softness_ev	0.2015519500151164
PM7_Chemical_Potential_ev	-9.1015
PM7_Electronigativity_ev	9.1015
PM7_Back_Donation_Energy_ev	-1.240375
PM7_Electrophilicity_ev	8.348009901239545
OPENEYE_Name	(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one
SMILES	C1(=O)CC2CCC(C1)[NH+]2C
Canonical_SMILES	O=C1C[C@@H]2CC[C@H](C1)[N@H+]2C
InChI	1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/fC8H14NO/h9H/q+1
InChI_3D	1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+
AuxInfo	1/1/N:8,4,5,2,3,6,7,1,9,10/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:24cCCCCCCCCN+OHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;-1.9728,3.8288,0;.4327,-.9015,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;
Duplicates	DB01874_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p7.sdf