CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06702_p7 (6024)

Formula C₂₆H₃₈NO₃

MW 412.59

InChIKey DCCSDBARQIPTGU-AFMVRMGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 3.964

PSA 50.97

MR 125.746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.32528

PM7_Total_Energy_ev -4773.12314

PM7_Electronic_Energy_ev -47793.95783

PM7_Dipole_Debye 12.40846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.619

PM7_LUMO_Energy_ev -3.28

PM7_COSMO_Area_square_ang 426.56

PM7_COSMO_Volue_cubic_ang 565.22

PM7_Electron_Affinity_ev 3.28

PM7_Ionization_Energy_ev 11.619

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -7.4495

PM7_Electronigativity_ev 7.4495

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 6.654880711116441

OPENEYE_Name [(3~{R})-3-[5-(hydroxymethyl)-2-(2-methylpropanoyloxy)phenyl]-3-phenyl-propyl]-diisopropyl-ammonium

SMILES c1ccc(cc1)C(c2cc(ccc2OC(=O)C(C)C)CO)CC[NH+](C(C)C)C(C)C

Canonical_SMILES OCc1ccc(c(c1)[C@@H](c1ccccc1)CC[NH+](C(C)C)C(C)C)OC(=O)C(C)C

InChI 1/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/p+1/fC26H38NO3/h27H/q+1

InChI_3D 1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/p+1/t23-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,21,22,8,20,24,25,26,10,9,23,11,12,13,27,29,28,30/E:(1,2)(3,4,5,6)(8,9)(10,11)(19,20)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;s10;;s21;s9s11s21;s13s14s15;s16s17;s18s19;s22s25s26;d13;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,7.5155,0;.8631,7.0155,0;-.872,6.0104,0;0,2.0104,0;-.8721,7.0105,0;0,5.5104,0;.872,6.0104,0;2.604,6.0155,0;2.9741,4.6506,0;3.9689,6.3856,0;-3,1.7604,0;-4,2.7604,0;-3,5.7604,0;-4,4.7604,0;-1.7396,7.5079,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;3.4715,5.5181,0;-3,2.7604,0;-3,4.7604,0;-3,3.7604,0;2.6011,7.0155,0;-2.6071,8.0053,0;1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,8.0155,0;1.2946,7.2681,0;-1.3046,5.7598,0;2.5403,4.8993,0;3.4078,4.4019,0;2.7253,4.2168,0;4.4027,6.1368,0;3.5352,6.6343,0;4.2177,6.8193,0;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-3.5,5.7604,0;-2.5,5.7604,0;-3,6.2604,0;-4,4.2604,0;-4,5.2604,0;-4.5,4.7604,0;-1.4908,7.9417,0;-1.9883,7.0742,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;3.9052,5.2694,0;-2.5,2.7604,0;-2.5,4.7604,0;-2.6085,8.5053,0;-3.5,3.7604,0;

Duplicates DB06702_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p7.sdf

Formula	C₂₆H₃₈NO₃
MW	412.59
InChIKey	DCCSDBARQIPTGU-AFMVRMGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	3.964
PSA	50.97
MR	125.746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.32528
PM7_Total_Energy_ev	-4773.12314
PM7_Electronic_Energy_ev	-47793.95783
PM7_Dipole_Debye	12.40846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.619
PM7_LUMO_Energy_ev	-3.28
PM7_COSMO_Area_square_ang	426.56
PM7_COSMO_Volue_cubic_ang	565.22
PM7_Electron_Affinity_ev	3.28
PM7_Ionization_Energy_ev	11.619
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-7.4495
PM7_Electronigativity_ev	7.4495
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	6.654880711116441
OPENEYE_Name	[(3~{R})-3-[5-(hydroxymethyl)-2-(2-methylpropanoyloxy)phenyl]-3-phenyl-propyl]-diisopropyl-ammonium
SMILES	c1ccc(cc1)C(c2cc(ccc2OC(=O)C(C)C)CO)CC[NH+](C(C)C)C(C)C
Canonical_SMILES	OCc1ccc(c(c1)[C@@H](c1ccccc1)CC[NH+](C(C)C)C(C)C)OC(=O)C(C)C
InChI	1/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/p+1/fC26H38NO3/h27H/q+1
InChI_3D	1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/p+1/t23-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,21,22,8,20,24,25,26,10,9,23,11,12,13,27,29,28,30/E:(1,2)(3,4,5,6)(8,9)(10,11)(19,20)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;s10;;s21;s9s11s21;s13s14s15;s16s17;s18s19;s22s25s26;d13;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,7.5155,0;.8631,7.0155,0;-.872,6.0104,0;0,2.0104,0;-.8721,7.0105,0;0,5.5104,0;.872,6.0104,0;2.604,6.0155,0;2.9741,4.6506,0;3.9689,6.3856,0;-3,1.7604,0;-4,2.7604,0;-3,5.7604,0;-4,4.7604,0;-1.7396,7.5079,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;3.4715,5.5181,0;-3,2.7604,0;-3,4.7604,0;-3,3.7604,0;2.6011,7.0155,0;-2.6071,8.0053,0;1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,8.0155,0;1.2946,7.2681,0;-1.3046,5.7598,0;2.5403,4.8993,0;3.4078,4.4019,0;2.7253,4.2168,0;4.4027,6.1368,0;3.5352,6.6343,0;4.2177,6.8193,0;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-3.5,5.7604,0;-2.5,5.7604,0;-3,6.2604,0;-4,4.2604,0;-4,5.2604,0;-4.5,4.7604,0;-1.4908,7.9417,0;-1.9883,7.0742,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;3.9052,5.2694,0;-2.5,2.7604,0;-2.5,4.7604,0;-2.6085,8.5053,0;-3.5,3.7604,0;
Duplicates	DB06702_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p7.sdf