CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00647_p7 (710)

Formula C₂₂H₃₀NO₂

MW 340.48

InChIKey XLMALTXPSGQGBX-DVANGCSDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

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 4.84

logP 2.8584

PSA 30.74

MR 104.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.06193

PM7_Total_Energy_ev -3877.57324

PM7_Electronic_Energy_ev -35067.37654

PM7_Dipole_Debye 16.80007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.826

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 364.47

PM7_COSMO_Volue_cubic_ang 466.93

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.826

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -7.827

PM7_Electronigativity_ev 7.827

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 7.659656039009753

OPENEYE_Name dimethyl-[(2~{R},3~{S})-2-methyl-3,4-diphenyl-3-propanoyloxy-butyl]ammonium

SMILES c1ccc(cc1)CC(c2ccccc2)(C(C)C[NH+](C)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@](c1ccccc1)([C@@H](C[NH+](C)C)C)Cc1ccccc1

InChI 1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/fC22H30NO2/h23H/q+1

InChI_3D 1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22+/m1/s1

AuxInfo 1/1/N:14,15,16,17,19,1,2,3,4,5,6,7,8,9,10,18,20,21,11,12,13,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s14;;s15s20;s12s18s21;s16s17s20;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;0,2.0104,0;1.75,4.0104,0;-.866,5.5104,0;-.866,7.5104,0;-1,3.0104,0;-3,3.0104,0;-4,4.0104,0;0,3.0104,0;-.866,6.5104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;-3,4.0104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-.5,3.0104,0;-1.5,3.0104,0;-1,2.5104,0;-2.5,3.0104,0;-3.5,3.0104,0;-3,2.5104,0;-4,3.5104,0;-4,4.5104,0;-4.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-2,3.5104,0;-2,4.5104,0;-1,4.5104,0;-3,4.5104,0;

Duplicates DB00647_p7;DB06793_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p7.sdf

Formula	C₂₂H₃₀NO₂
MW	340.48
InChIKey	XLMALTXPSGQGBX-DVANGCSDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
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	4.84
logP	2.8584
PSA	30.74
MR	104.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.06193
PM7_Total_Energy_ev	-3877.57324
PM7_Electronic_Energy_ev	-35067.37654
PM7_Dipole_Debye	16.80007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.826
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	364.47
PM7_COSMO_Volue_cubic_ang	466.93
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.826
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-7.827
PM7_Electronigativity_ev	7.827
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	7.659656039009753
OPENEYE_Name	dimethyl-[(2~{R},3~{S})-2-methyl-3,4-diphenyl-3-propanoyloxy-butyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccccc2)(C(C)C[NH+](C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@](c1ccccc1)([C@@H](C[NH+](C)C)C)Cc1ccccc1
InChI	1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/fC22H30NO2/h23H/q+1
InChI_3D	1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22+/m1/s1
AuxInfo	1/1/N:14,15,16,17,19,1,2,3,4,5,6,7,8,9,10,18,20,21,11,12,13,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s14;;s15s20;s12s18s21;s16s17s20;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;0,2.0104,0;1.75,4.0104,0;-.866,5.5104,0;-.866,7.5104,0;-1,3.0104,0;-3,3.0104,0;-4,4.0104,0;0,3.0104,0;-.866,6.5104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;-3,4.0104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-.5,3.0104,0;-1.5,3.0104,0;-1,2.5104,0;-2.5,3.0104,0;-3.5,3.0104,0;-3,2.5104,0;-4,3.5104,0;-4,4.5104,0;-4.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-2,3.5104,0;-2,4.5104,0;-1,4.5104,0;-3,4.5104,0;
Duplicates	DB00647_p7;DB06793_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p7.sdf