CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16848_p0 (13143)

Formula C₁₆H₂₄N₂

MW 244.38

InChIKey VHNNYAVEBXCOSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.7408

PSA 38.05

MR 75.9521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.04857

PM7_Total_Energy_ev -2660.95514

PM7_Electronic_Energy_ev -19478.22873

PM7_Dipole_Debye 3.48882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev 0.23

PM7_COSMO_Area_square_ang 303.95

PM7_COSMO_Volue_cubic_ang 337.62

PM7_Electron_Affinity_ev -0.23

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 9.368

PM7_Global_Hardness_ev 4.684

PM7_Global_Softness_ev 0.2134927412467976

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.171

PM7_Electrophilicity_ev 2.117646883005978

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

SMILES c1ccc(cc1)C2CC2NCC3CCC(CC3)N

Canonical_SMILES N[C@@H]1CC[C@@H](CC1)CN[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

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/t12-,14+,15-,16+/m0/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.8759,2.2947,0;4.5745,4.0033,0;5.8658,2.4694,0;5.5644,4.178,0;.3413,4.7003,0;0,3.7604,0;4.2353,3.0625,0;6.2151,3.4119,0;.9867,3.934,0;2.7188,3.9359,0;7.729,2.5341,0;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;4.4425,2.0455,0;5.0466,1.8247,0;4.5739,4.5033,0;4.0819,4.0891,0;5.8649,1.9694,0;6.3579,2.3807,0;5.9964,4.4297,0;5.3924,4.6475,0;-.0919,4.9499,0;.6622,5.0838,0;-.4924,3.847,0;3.9136,2.6798,0;6.5357,3.7956,0;1.1579,3.4642,0;2.9683,4.3692,0;2.4692,3.5026,0;7.7281,2.0341,0;8.1625,2.7833,0;1.8517,4.935,0;

Duplicates DB16848_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p0.sdf

Formula	C₁₆H₂₄N₂
MW	244.38
InChIKey	VHNNYAVEBXCOSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.7408
PSA	38.05
MR	75.9521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.04857
PM7_Total_Energy_ev	-2660.95514
PM7_Electronic_Energy_ev	-19478.22873
PM7_Dipole_Debye	3.48882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	0.23
PM7_COSMO_Area_square_ang	303.95
PM7_COSMO_Volue_cubic_ang	337.62
PM7_Electron_Affinity_ev	-0.23
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	9.368
PM7_Global_Hardness_ev	4.684
PM7_Global_Softness_ev	0.2134927412467976
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.171
PM7_Electrophilicity_ev	2.117646883005978
OPENEYE_Name	4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]cyclohexanamine
SMILES	c1ccc(cc1)C2CC2NCC3CCC(CC3)N
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)CN[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
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/t12-,14+,15-,16+/m0/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.8759,2.2947,0;4.5745,4.0033,0;5.8658,2.4694,0;5.5644,4.178,0;.3413,4.7003,0;0,3.7604,0;4.2353,3.0625,0;6.2151,3.4119,0;.9867,3.934,0;2.7188,3.9359,0;7.729,2.5341,0;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;4.4425,2.0455,0;5.0466,1.8247,0;4.5739,4.5033,0;4.0819,4.0891,0;5.8649,1.9694,0;6.3579,2.3807,0;5.9964,4.4297,0;5.3924,4.6475,0;-.0919,4.9499,0;.6622,5.0838,0;-.4924,3.847,0;3.9136,2.6798,0;6.5357,3.7956,0;1.1579,3.4642,0;2.9683,4.3692,0;2.4692,3.5026,0;7.7281,2.0341,0;8.1625,2.7833,0;1.8517,4.935,0;
Duplicates	DB16848_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16848_p0.sdf