CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16848_p7 (13144)

Formula C₁₆H₂₆N₂

MW 246.39

InChIKey VHNNYAVEBXCOSG-QZDRFNTANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 0.9066

PSA 44.25

MR 78.4675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 376.85375

PM7_Total_Energy_ev -2672.69118

PM7_Electronic_Energy_ev -20057.42217

PM7_Dipole_Debye 22.84051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.171

PM7_LUMO_Energy_ev -6.187

PM7_COSMO_Area_square_ang 308.67

PM7_COSMO_Volue_cubic_ang 344.73

PM7_Electron_Affinity_ev 6.187

PM7_Ionization_Energy_ev 14.171

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -10.179

PM7_Electronigativity_ev 10.179

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 12.977460045090181

OPENEYE_Name (4-azaniumylcyclohexyl)methyl-[(1~{R},2~{S})-2-phenylcyclopropyl]ammonium

SMILES c1ccc(cc1)C2CC2[NH2+]CC3CCC(CC3)[NH3+]

Canonical_SMILES [NH3+][C@@H]1CC[C@@H](CC1)C[NH2+][C@@H]1C[C@H]1c1ccccc1

InChI 1/C16H24N2/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-5,12,14-16,18H,6-11,17H2/p+2/fC16H26N2/h17-18H/q+2

InChI_3D 1S/C16H24N2/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-5,12,14-16,18H,6-11,17H2/p+2/t12-,14+,15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,10,11,16,13,6,14,12,15,17,18/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6s11;s7s8;s9s10;s11s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.8713,6.5818,0;-4.5735,4.8725,0;-5.8616,6.4093,0;-5.5638,4.7,0;-.3413,4.7003,0;0,3.7604,0;-4.2323,5.8125,0;-6.2129,5.4675,0;-.9867,3.934,0;-2.7177,4.9359,0;-7.7249,6.3486,0;-1.8522,4.435,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4373,6.8301,0;-5.0409,7.0521,0;-4.5741,4.3725,0;-4.0811,4.7856,0;-5.8596,6.9093,0;-6.3534,6.499,0;-5.9963,4.4492,0;-5.3928,4.2301,0;.0919,4.9499,0;-.6622,5.0838,0;.4924,3.847,0;-3.9097,6.1946,0;-6.5343,5.0845,0;-1.1579,3.4642,0;-2.9682,4.5032,0;-2.4672,5.3686,0;-7.4731,6.7806,0;-7.9766,5.9166,0;-1.6017,4.8677,0;-8.1569,6.6003,0;-2.1027,4.0022,0;

Duplicates DB16848_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p7.sdf

Formula	C₁₆H₂₆N₂
MW	246.39
InChIKey	VHNNYAVEBXCOSG-QZDRFNTANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	0.9066
PSA	44.25
MR	78.4675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	376.85375
PM7_Total_Energy_ev	-2672.69118
PM7_Electronic_Energy_ev	-20057.42217
PM7_Dipole_Debye	22.84051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.171
PM7_LUMO_Energy_ev	-6.187
PM7_COSMO_Area_square_ang	308.67
PM7_COSMO_Volue_cubic_ang	344.73
PM7_Electron_Affinity_ev	6.187
PM7_Ionization_Energy_ev	14.171
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-10.179
PM7_Electronigativity_ev	10.179
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	12.977460045090181
OPENEYE_Name	(4-azaniumylcyclohexyl)methyl-[(1~{R},2~{S})-2-phenylcyclopropyl]ammonium
SMILES	c1ccc(cc1)C2CC2[NH2+]CC3CCC(CC3)[NH3+]
Canonical_SMILES	[NH3+][C@@H]1CC[C@@H](CC1)C[NH2+][C@@H]1C[C@H]1c1ccccc1
InChI	1/C16H24N2/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-5,12,14-16,18H,6-11,17H2/p+2/fC16H26N2/h17-18H/q+2
InChI_3D	1S/C16H24N2/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-5,12,14-16,18H,6-11,17H2/p+2/t12-,14+,15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,10,11,16,13,6,14,12,15,17,18/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6s11;s7s8;s9s10;s11s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.8713,6.5818,0;-4.5735,4.8725,0;-5.8616,6.4093,0;-5.5638,4.7,0;-.3413,4.7003,0;0,3.7604,0;-4.2323,5.8125,0;-6.2129,5.4675,0;-.9867,3.934,0;-2.7177,4.9359,0;-7.7249,6.3486,0;-1.8522,4.435,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4373,6.8301,0;-5.0409,7.0521,0;-4.5741,4.3725,0;-4.0811,4.7856,0;-5.8596,6.9093,0;-6.3534,6.499,0;-5.9963,4.4492,0;-5.3928,4.2301,0;.0919,4.9499,0;-.6622,5.0838,0;.4924,3.847,0;-3.9097,6.1946,0;-6.5343,5.0845,0;-1.1579,3.4642,0;-2.9682,4.5032,0;-2.4672,5.3686,0;-7.4731,6.7806,0;-7.9766,5.9166,0;-1.6017,4.8677,0;-8.1569,6.6003,0;-2.1027,4.0022,0;
Duplicates	DB16848_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p7.sdf