CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01542_s0_p7 (1756)

Formula C₁₈H₂₆NO₂

MW 288.41

InChIKey KGYFOSCXVAXULR-RYTJEDKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.515

PSA 30.74

MR 90.6387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.44129

PM7_Total_Energy_ev -3332.13813

PM7_Electronic_Energy_ev -27565.78075

PM7_Dipole_Debye 10.23724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.374

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 325.08

PM7_COSMO_Volue_cubic_ang 386

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 12.374

PM7_Energy_Gap_ev 8.802

PM7_Global_Hardness_ev 4.401

PM7_Global_Softness_ev 0.22722108611679165

PM7_Chemical_Potential_ev -7.973

PM7_Electronigativity_ev 7.973

PM7_Back_Donation_Energy_ev -1.10025

PM7_Electrophilicity_ev 7.222077823221995

OPENEYE_Name [(1~{S},3~{S},4~{S})-3-allyl-1-methyl-4-phenyl-piperidin-1-ium-4-yl] propanoate

SMILES c1ccc(cc1)C2(CC[NH+](CC2CC=C)C)OC(=O)CC

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

InChI 1/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/p+1/fC18H26NO2/h19H/q+1

InChI_3D 1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/p+1/t16-,18+/m0/s1

AuxInfo 1/1/N:7,15,16,8,18,1,2,3,17,4,5,10,11,12,6,13,9,14,19,20,21/E:(7,8)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;;s12;s6s10s13;;;s8s13;s9s15;s11s12s16;d9;s9s14;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;4.2182,.2057,0;3.5762,.9724,0;-2.1086,-1.169,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-3.3926,-2.7023,0;-1.1275,3.3488,0;2.5912,.7997,0;-2.7506,-1.9356,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;4.0468,-.2639,0;4.7107,.2921,0;3.7476,1.4421,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.6776,.3072,0;2.5049,1.2922,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.3221,2.3928,0;

Duplicates DB01542_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01542_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01542_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01542_s0_p7.sdf

Formula	C₁₈H₂₆NO₂
MW	288.41
InChIKey	KGYFOSCXVAXULR-RYTJEDKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.515
PSA	30.74
MR	90.6387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.44129
PM7_Total_Energy_ev	-3332.13813
PM7_Electronic_Energy_ev	-27565.78075
PM7_Dipole_Debye	10.23724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.374
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	325.08
PM7_COSMO_Volue_cubic_ang	386
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	12.374
PM7_Energy_Gap_ev	8.802
PM7_Global_Hardness_ev	4.401
PM7_Global_Softness_ev	0.22722108611679165
PM7_Chemical_Potential_ev	-7.973
PM7_Electronigativity_ev	7.973
PM7_Back_Donation_Energy_ev	-1.10025
PM7_Electrophilicity_ev	7.222077823221995
OPENEYE_Name	[(1~{S},3~{S},4~{S})-3-allyl-1-methyl-4-phenyl-piperidin-1-ium-4-yl] propanoate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2CC=C)C)OC(=O)CC
Canonical_SMILES	C=CC[C@H]1C[N@@H+](C)CC[C@@]1(OC(=O)CC)c1ccccc1
InChI	1/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/p+1/fC18H26NO2/h19H/q+1
InChI_3D	1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/p+1/t16-,18+/m0/s1
AuxInfo	1/1/N:7,15,16,8,18,1,2,3,17,4,5,10,11,12,6,13,9,14,19,20,21/E:(7,8)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;;s12;s6s10s13;;;s8s13;s9s15;s11s12s16;d9;s9s14;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;4.2182,.2057,0;3.5762,.9724,0;-2.1086,-1.169,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-3.3926,-2.7023,0;-1.1275,3.3488,0;2.5912,.7997,0;-2.7506,-1.9356,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;4.0468,-.2639,0;4.7107,.2921,0;3.7476,1.4421,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.6776,.3072,0;2.5049,1.2922,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.3221,2.3928,0;
Duplicates	DB01542_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01542_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01542_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01542_s0_p7.sdf