CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06702_p0 (6023)

Formula C₂₆H₃₇NO₃

MW 411.58

InChIKey DCCSDBARQIPTGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 5.3811

PSA 49.77

MR 124.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.4938

PM7_Total_Energy_ev -4765.27761

PM7_Electronic_Energy_ev -47586.41537

PM7_Dipole_Debye 1.48941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 421.56

PM7_COSMO_Volue_cubic_ang 561.44

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -4.166

PM7_Electronigativity_ev 4.166

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 2.0279920542182754

OPENEYE_Name [2-[(1~{R})-3-(diisopropylamino)-1-phenyl-propyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate

SMILES c1ccc(cc1)C(c2cc(ccc2OC(=O)C(C)C)CO)CCN(C(C)C)C(C)C

Canonical_SMILES OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(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

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/t23-/m1/s1

AuxInfo 1/0/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)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.7655,0;.8631,6.2655,0;-.872,5.2604,0;0,2.0104,0;-.8721,6.2605,0;0,4.7604,0;.872,5.2604,0;2.604,5.2655,0;2.9741,3.9006,0;3.9689,5.6356,0;-4,1.2783,0;-2.634,1.6444,0;-2.634,4.3764,0;-4.366,3.3764,0;-1.7396,6.7579,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;3.4715,4.7681,0;-3.5,2.1444,0;-3.5,3.8764,0;-3,3.0104,0;2.6011,6.2655,0;-2.6071,7.2553,0;1.7395,4.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,7.2655,0;1.2946,6.5181,0;-1.3046,5.0098,0;2.5403,4.1493,0;3.4078,3.6519,0;2.7253,3.4668,0;4.4027,5.3868,0;3.5352,5.8843,0;4.2177,6.0693,0;-4.433,1.5283,0;-3.567,1.0283,0;-4.25,.8453,0;-2.384,2.0774,0;-2.884,1.2114,0;-2.201,1.3944,0;-2.384,3.9434,0;-2.201,4.6264,0;-2.884,4.8094,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-1.9883,6.3242,0;-1.4908,7.1917,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;3.9052,4.5194,0;-3.933,2.3944,0;-3.75,4.3094,0;-3.0393,7.0041,0;

Duplicates DB06702_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p0.sdf

Formula	C₂₆H₃₇NO₃
MW	411.58
InChIKey	DCCSDBARQIPTGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	5.3811
PSA	49.77
MR	124.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.4938
PM7_Total_Energy_ev	-4765.27761
PM7_Electronic_Energy_ev	-47586.41537
PM7_Dipole_Debye	1.48941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	421.56
PM7_COSMO_Volue_cubic_ang	561.44
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-4.166
PM7_Electronigativity_ev	4.166
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	2.0279920542182754
OPENEYE_Name	[2-[(1~{R})-3-(diisopropylamino)-1-phenyl-propyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
SMILES	c1ccc(cc1)C(c2cc(ccc2OC(=O)C(C)C)CO)CCN(C(C)C)C(C)C
Canonical_SMILES	OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(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
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/t23-/m1/s1
AuxInfo	1/0/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)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.7655,0;.8631,6.2655,0;-.872,5.2604,0;0,2.0104,0;-.8721,6.2605,0;0,4.7604,0;.872,5.2604,0;2.604,5.2655,0;2.9741,3.9006,0;3.9689,5.6356,0;-4,1.2783,0;-2.634,1.6444,0;-2.634,4.3764,0;-4.366,3.3764,0;-1.7396,6.7579,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;3.4715,4.7681,0;-3.5,2.1444,0;-3.5,3.8764,0;-3,3.0104,0;2.6011,6.2655,0;-2.6071,7.2553,0;1.7395,4.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,7.2655,0;1.2946,6.5181,0;-1.3046,5.0098,0;2.5403,4.1493,0;3.4078,3.6519,0;2.7253,3.4668,0;4.4027,5.3868,0;3.5352,5.8843,0;4.2177,6.0693,0;-4.433,1.5283,0;-3.567,1.0283,0;-4.25,.8453,0;-2.384,2.0774,0;-2.884,1.2114,0;-2.201,1.3944,0;-2.384,3.9434,0;-2.201,4.6264,0;-2.884,4.8094,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-1.9883,6.3242,0;-1.4908,7.1917,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;3.9052,4.5194,0;-3.933,2.3944,0;-3.75,4.3094,0;-3.0393,7.0041,0;
Duplicates	DB06702_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06702_p0.sdf