CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00219_s0 (155)

Formula C₂₁H₃₄NO₃

MW 348.5

InChIKey GFRUPHOKLBPHTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.4841

PSA 46.53

MR 101.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.57604

PM7_Total_Energy_ev -4104.45609

PM7_Electronic_Energy_ev -36505.6766

PM7_Dipole_Debye 20.37529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.804

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 389.47

PM7_COSMO_Volue_cubic_ang 466.72

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 11.804

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -7.951

PM7_Electronigativity_ev 7.951

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 8.203789384894888

OPENEYE_Name 2-[(2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetyl]oxyethyl-diethyl-methyl-ammonium

SMILES c1ccc(cc1)C(C(=O)OCC[N+](C)(CC)CC)(C2CCCCC2)O

Canonical_SMILES CC[N+](CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(CC)C

InChI 1/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

InChI_3D 1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1/t21-/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,1,8,2,3,9,10,4,5,11,12,19,20,6,13,7,21,22,23,24,25/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:22+1/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;;;;s14;s15;;s19;s6s7s13;s16s17s18s19;d7;s21;s7s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-4.5,2.6264,0;-4.5,6.6264,0;-5.5,4.6264,0;-4.5,3.6264,0;-4.5,5.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;1,3.7604,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-5,2.6264,0;-4,2.6264,0;-4.5,2.1264,0;-4,6.6264,0;-5,6.6264,0;-4.5,7.1264,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;-4,3.6264,0;-5,3.6264,0;-5,5.6264,0;-4,5.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;1.25,3.3274,0;

Duplicates DB00219_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00219_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00219_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00219_s0.sdf

Formula	C₂₁H₃₄NO₃
MW	348.5
InChIKey	GFRUPHOKLBPHTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.4841
PSA	46.53
MR	101.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.57604
PM7_Total_Energy_ev	-4104.45609
PM7_Electronic_Energy_ev	-36505.6766
PM7_Dipole_Debye	20.37529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.804
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	389.47
PM7_COSMO_Volue_cubic_ang	466.72
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	11.804
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-7.951
PM7_Electronigativity_ev	7.951
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	8.203789384894888
OPENEYE_Name	2-[(2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetyl]oxyethyl-diethyl-methyl-ammonium
SMILES	c1ccc(cc1)C(C(=O)OCC[N+](C)(CC)CC)(C2CCCCC2)O
Canonical_SMILES	CC[N+](CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(CC)C
InChI	1/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChI_3D	1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1/t21-/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,1,8,2,3,9,10,4,5,11,12,19,20,6,13,7,21,22,23,24,25/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:22+1/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;;;;s14;s15;;s19;s6s7s13;s16s17s18s19;d7;s21;s7s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-4.5,2.6264,0;-4.5,6.6264,0;-5.5,4.6264,0;-4.5,3.6264,0;-4.5,5.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;1,3.7604,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-5,2.6264,0;-4,2.6264,0;-4.5,2.1264,0;-4,6.6264,0;-5,6.6264,0;-4.5,7.1264,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;-4,3.6264,0;-5,3.6264,0;-5,5.6264,0;-4,5.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;1.25,3.3274,0;
Duplicates	DB00219_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00219_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00219_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00219_s0.sdf