CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08918_p7 (8538)

Formula C₁₅H₂₃N₂O

MW 247.36

InChIKey GJJFMKBJSRMPLA-LXVYPSTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.0546

PSA 47.95

MR 74.6941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.9769

PM7_Total_Energy_ev -2814.12174

PM7_Electronic_Energy_ev -21593.03357

PM7_Dipole_Debye 8.96176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.469

PM7_LUMO_Energy_ev -2.973

PM7_COSMO_Area_square_ang 281.38

PM7_COSMO_Volue_cubic_ang 335.58

PM7_Electron_Affinity_ev 2.973

PM7_Ionization_Energy_ev 12.469

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -7.721

PM7_Electronigativity_ev 7.721

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 6.277784435551811

OPENEYE_Name [(1~{R},2~{S})-2-(diethylcarbamoyl)-2-phenyl-cyclopropyl]methylammonium

SMILES c1ccc(cc1)C2(CC2C[NH3+])C(=O)N(CC)CC

Canonical_SMILES [NH3+]C[C@@H]1C[C@]1(c1ccccc1)C(=O)N(CC)CC

InChI 1/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/p+1/fC15H23N2O/h16H/q+1

InChI_3D 1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/p+1/t13-,15+/m0/s1

AuxInfo 1/1/N:11,12,14,15,1,2,3,4,5,8,13,6,9,7,10,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;s9;s11;s12;s13;s7s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7232,4.0655,0;-.9865,3.9351,0;-.344,4.7014,0;0,3.7604,0;4.0339,5.3542,0;.7778,6.5366,0;-.9874,5.4669,0;3.0492,5.1798,0;1.4212,5.7711,0;-1.6307,6.2325,0;2.0645,5.0055,0;2.3665,3.3,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4196,4.1851,0;-1.1577,3.4653,0;.0887,4.9518,0;4.1211,4.8619,0;3.9467,5.8465,0;4.5262,5.4414,0;1.1606,6.8583,0;.3951,6.215,0;.4562,6.9194,0;-.6046,5.7886,0;-1.3702,5.1453,0;2.962,5.6722,0;3.1364,4.6875,0;1.0384,5.4494,0;1.804,6.0927,0;-2.0135,5.9109,0;-1.2479,6.5542,0;-1.9524,6.6153,0;

Duplicates DB08918_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p7.sdf

Formula	C₁₅H₂₃N₂O
MW	247.36
InChIKey	GJJFMKBJSRMPLA-LXVYPSTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.0546
PSA	47.95
MR	74.6941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.9769
PM7_Total_Energy_ev	-2814.12174
PM7_Electronic_Energy_ev	-21593.03357
PM7_Dipole_Debye	8.96176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.469
PM7_LUMO_Energy_ev	-2.973
PM7_COSMO_Area_square_ang	281.38
PM7_COSMO_Volue_cubic_ang	335.58
PM7_Electron_Affinity_ev	2.973
PM7_Ionization_Energy_ev	12.469
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-7.721
PM7_Electronigativity_ev	7.721
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	6.277784435551811
OPENEYE_Name	[(1~{R},2~{S})-2-(diethylcarbamoyl)-2-phenyl-cyclopropyl]methylammonium
SMILES	c1ccc(cc1)C2(CC2C[NH3+])C(=O)N(CC)CC
Canonical_SMILES	[NH3+]C[C@@H]1C[C@]1(c1ccccc1)C(=O)N(CC)CC
InChI	1/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/p+1/fC15H23N2O/h16H/q+1
InChI_3D	1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/p+1/t13-,15+/m0/s1
AuxInfo	1/1/N:11,12,14,15,1,2,3,4,5,8,13,6,9,7,10,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;s9;s11;s12;s13;s7s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7232,4.0655,0;-.9865,3.9351,0;-.344,4.7014,0;0,3.7604,0;4.0339,5.3542,0;.7778,6.5366,0;-.9874,5.4669,0;3.0492,5.1798,0;1.4212,5.7711,0;-1.6307,6.2325,0;2.0645,5.0055,0;2.3665,3.3,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4196,4.1851,0;-1.1577,3.4653,0;.0887,4.9518,0;4.1211,4.8619,0;3.9467,5.8465,0;4.5262,5.4414,0;1.1606,6.8583,0;.3951,6.215,0;.4562,6.9194,0;-.6046,5.7886,0;-1.3702,5.1453,0;2.962,5.6722,0;3.1364,4.6875,0;1.0384,5.4494,0;1.804,6.0927,0;-2.0135,5.9109,0;-1.2479,6.5542,0;-1.9524,6.6153,0;
Duplicates	DB08918_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p7.sdf