CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13091_s0_p7 (10853)

Formula C₂₈H₄₂N₃O₃

MW 468.66

InChIKey FDBWMYOFXWMGEY-GHLSKPAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 3.3707

PSA 63.08

MR 140.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.14815

PM7_Total_Energy_ev -5445.58199

PM7_Electronic_Energy_ev -57919.92525

PM7_Dipole_Debye 11.88512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.566

PM7_LUMO_Energy_ev -2.95

PM7_COSMO_Area_square_ang 470.12

PM7_COSMO_Volue_cubic_ang 638.15

PM7_Electron_Affinity_ev 2.95

PM7_Ionization_Energy_ev 11.566

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -7.258

PM7_Electronigativity_ev 7.258

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 6.114039461467038

OPENEYE_Name 2-[4-[(2~{S})-2-benzamido-3-(dipropylamino)-3-oxo-propyl]phenoxy]ethyl-diethyl-ammonium

SMILES c1ccc(cc1)C(=O)NC(C(=O)N(CCC)CCC)Cc2ccc(cc2)OCC[NH+](CC)CC

Canonical_SMILES CCCN(C(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccc(cc1)OCC[NH+](CC)CC)CCC

InChI 1/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/p+1/fC28H42N3O3/h29-30H/q+1

InChI_3D 1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/p+1/t26-/m0/s1

AuxInfo 1/1/N:15,16,17,18,20,21,22,23,1,2,3,4,5,6,7,8,9,24,25,26,27,19,11,10,12,28,13,14,29,31,30,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;;s11;s15;s16;s17;s18;s20;s21;;s26;s14s19;s13s28;s14s24s25;s22s23s26;d13;d14;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,5.3779,0;-3.3635,3.6429,0;-4.3687,5.3779,0;-4.3687,3.6429,0;0,2.0104,0;-2.866,4.5104,0;-4.8764,4.5104,0;0,3.0104,0;.134,4.5104,0;-.866,7.9745,0;3.634,5.3764,0;-9.1085,2.9123,0;-8.3764,.1803,0;-1.866,4.5104,0;-.366,7.1085,0;2.634,5.3764,0;-8.2425,2.4123,0;-7.8764,1.0463,0;.134,6.2425,0;1.634,5.3764,0;-6.8764,2.7783,0;-6.3764,3.6444,0;-.866,4.5104,0;-.866,3.5104,0;.634,5.3764,0;-7.3764,1.9123,0;.866,3.5104,0;.634,3.6444,0;-5.8764,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,5.8105,0;-3.1129,3.2102,0;-4.6174,5.8116,0;-4.6174,3.2092,0;-1.299,7.7245,0;-.433,8.2245,0;-1.116,8.4075,0;3.634,5.8764,0;3.634,4.8764,0;4.134,5.3764,0;-8.8585,3.3453,0;-9.3585,2.4793,0;-9.5415,3.1623,0;-7.9434,-.0697,0;-8.8094,.4303,0;-8.6264,-.2527,0;-1.866,5.0104,0;-1.866,4.0104,0;.067,7.3585,0;-.799,6.8585,0;2.634,4.8764,0;2.634,5.8764,0;-7.9925,2.8453,0;-8.4925,1.9793,0;-8.3094,1.2963,0;-7.4434,.7963,0;.567,6.4925,0;-.299,5.9925,0;1.634,4.8764,0;1.634,5.8764,0;-6.4434,2.5283,0;-7.3094,3.0283,0;-6.8094,3.8944,0;-5.9434,3.3944,0;-.866,5.0104,0;-1.299,3.2604,0;-6.9434,1.6623,0;

Duplicates DB13091_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p7.sdf

Formula	C₂₈H₄₂N₃O₃
MW	468.66
InChIKey	FDBWMYOFXWMGEY-GHLSKPAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	3.3707
PSA	63.08
MR	140.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.14815
PM7_Total_Energy_ev	-5445.58199
PM7_Electronic_Energy_ev	-57919.92525
PM7_Dipole_Debye	11.88512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.566
PM7_LUMO_Energy_ev	-2.95
PM7_COSMO_Area_square_ang	470.12
PM7_COSMO_Volue_cubic_ang	638.15
PM7_Electron_Affinity_ev	2.95
PM7_Ionization_Energy_ev	11.566
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-7.258
PM7_Electronigativity_ev	7.258
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	6.114039461467038
OPENEYE_Name	2-[4-[(2~{S})-2-benzamido-3-(dipropylamino)-3-oxo-propyl]phenoxy]ethyl-diethyl-ammonium
SMILES	c1ccc(cc1)C(=O)NC(C(=O)N(CCC)CCC)Cc2ccc(cc2)OCC[NH+](CC)CC
Canonical_SMILES	CCCN(C(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccc(cc1)OCC[NH+](CC)CC)CCC
InChI	1/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/p+1/fC28H42N3O3/h29-30H/q+1
InChI_3D	1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/p+1/t26-/m0/s1
AuxInfo	1/1/N:15,16,17,18,20,21,22,23,1,2,3,4,5,6,7,8,9,24,25,26,27,19,11,10,12,28,13,14,29,31,30,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;;s11;s15;s16;s17;s18;s20;s21;;s26;s14s19;s13s28;s14s24s25;s22s23s26;d13;d14;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,5.3779,0;-3.3635,3.6429,0;-4.3687,5.3779,0;-4.3687,3.6429,0;0,2.0104,0;-2.866,4.5104,0;-4.8764,4.5104,0;0,3.0104,0;.134,4.5104,0;-.866,7.9745,0;3.634,5.3764,0;-9.1085,2.9123,0;-8.3764,.1803,0;-1.866,4.5104,0;-.366,7.1085,0;2.634,5.3764,0;-8.2425,2.4123,0;-7.8764,1.0463,0;.134,6.2425,0;1.634,5.3764,0;-6.8764,2.7783,0;-6.3764,3.6444,0;-.866,4.5104,0;-.866,3.5104,0;.634,5.3764,0;-7.3764,1.9123,0;.866,3.5104,0;.634,3.6444,0;-5.8764,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,5.8105,0;-3.1129,3.2102,0;-4.6174,5.8116,0;-4.6174,3.2092,0;-1.299,7.7245,0;-.433,8.2245,0;-1.116,8.4075,0;3.634,5.8764,0;3.634,4.8764,0;4.134,5.3764,0;-8.8585,3.3453,0;-9.3585,2.4793,0;-9.5415,3.1623,0;-7.9434,-.0697,0;-8.8094,.4303,0;-8.6264,-.2527,0;-1.866,5.0104,0;-1.866,4.0104,0;.067,7.3585,0;-.799,6.8585,0;2.634,4.8764,0;2.634,5.8764,0;-7.9925,2.8453,0;-8.4925,1.9793,0;-8.3094,1.2963,0;-7.4434,.7963,0;.567,6.4925,0;-.299,5.9925,0;1.634,4.8764,0;1.634,5.8764,0;-6.4434,2.5283,0;-7.3094,3.0283,0;-6.8094,3.8944,0;-5.9434,3.3944,0;-.866,5.0104,0;-1.299,3.2604,0;-6.9434,1.6623,0;
Duplicates	DB13091_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p7.sdf