CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03825_m1 (4116)

Formula C₂₈H₃₁N₂O₃

MW 443.56

InChIKey BRIVWQJCHBUVLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 5.0787

PSA 67.43

MR 136.116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.36007

PM7_Total_Energy_ev -5109.55432

PM7_Electronic_Energy_ev -49281.0086

PM7_Dipole_Debye 6.09412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.072

PM7_LUMO_Energy_ev -4.576

PM7_COSMO_Area_square_ang 461.4

PM7_COSMO_Volue_cubic_ang 556.67

PM7_Electron_Affinity_ev 4.576

PM7_Ionization_Energy_ev 11.072

PM7_Energy_Gap_ev 6.496

PM7_Global_Hardness_ev 3.248

PM7_Global_Softness_ev 0.3078817733990148

PM7_Chemical_Potential_ev -7.824

PM7_Electronigativity_ev 7.824

PM7_Back_Donation_Energy_ev -0.812

PM7_Electrophilicity_ev 9.423487684729064

OPENEYE_Name ethyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-xanthen-10-ium-9-yl]benzoate

SMILES c1ccc(c(c1)c2c3cc(c(cc3[o+]c4c2cc(c(c4)NCC)C)NCC)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC

InChI 1/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1

InChI_3D 1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3

AuxInfo 1/0/N:23,24,25,21,22,26,27,28,1,2,3,4,5,13,6,14,10,17,7,9,8,16,11,18,12,19,15,20,29,30,31,33,32/E:(1,2)(4,5)(6,7)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(29,30)/CRV:33+1/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOO+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;s6d10;d6s8;;;s7s8;s13d15;d13;d14s17;s14s16;s9;s10;s17;;;;s23;s24;s25;s11s26;s18s27;d20;s12d19;s20s28;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;1.7294,3.7595,0;.8679,.5079,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;;0,-1.0057,0;1.7371,-1.0057,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;5.2154,.0028,0;5.2158,-1.0053,0;3.4738,-1.0059,0;.8571,2.2546,0;-.8675,.4975,0;6.0818,.5022,0;-.8623,-3.507,0;6.0792,-3.5062,0;-.0083,4.7548,0;-.8638,-2.507,0;6.0803,-2.5062,0;-.0085,3.7548,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8568,1.2546,0;2.6038,-1.5046,0;-.0088,2.7548,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;1.2972,4.0109,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-.6188,.9312,0;-1.1162,.0637,0;-1.3012,.7462,0;5.8321,.9354,0;6.3315,.069,0;6.5149,.7519,0;-.3623,-3.5062,0;-1.3623,-3.5078,0;-.8615,-4.007,0;5.5792,-3.5057,0;6.5792,-3.5067,0;6.0787,-4.0062,0;.4917,4.7547,0;-.5083,4.755,0;-.0081,5.2548,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;6.5803,-2.5067,0;5.5803,-2.5057,0;.4915,3.7547,0;-.5085,3.755,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;

Duplicates DB03825_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03825_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03825_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03825_m1.sdf

Formula	C₂₈H₃₁N₂O₃
MW	443.56
InChIKey	BRIVWQJCHBUVLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	5.0787
PSA	67.43
MR	136.116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.36007
PM7_Total_Energy_ev	-5109.55432
PM7_Electronic_Energy_ev	-49281.0086
PM7_Dipole_Debye	6.09412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.072
PM7_LUMO_Energy_ev	-4.576
PM7_COSMO_Area_square_ang	461.4
PM7_COSMO_Volue_cubic_ang	556.67
PM7_Electron_Affinity_ev	4.576
PM7_Ionization_Energy_ev	11.072
PM7_Energy_Gap_ev	6.496
PM7_Global_Hardness_ev	3.248
PM7_Global_Softness_ev	0.3078817733990148
PM7_Chemical_Potential_ev	-7.824
PM7_Electronigativity_ev	7.824
PM7_Back_Donation_Energy_ev	-0.812
PM7_Electrophilicity_ev	9.423487684729064
OPENEYE_Name	ethyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-xanthen-10-ium-9-yl]benzoate
SMILES	c1ccc(c(c1)c2c3cc(c(cc3[o+]c4c2cc(c(c4)NCC)C)NCC)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC
InChI	1/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1
InChI_3D	1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3
AuxInfo	1/0/N:23,24,25,21,22,26,27,28,1,2,3,4,5,13,6,14,10,17,7,9,8,16,11,18,12,19,15,20,29,30,31,33,32/E:(1,2)(4,5)(6,7)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(29,30)/CRV:33+1/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOO+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;s6d10;d6s8;;;s7s8;s13d15;d13;d14s17;s14s16;s9;s10;s17;;;;s23;s24;s25;s11s26;s18s27;d20;s12d19;s20s28;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;1.7294,3.7595,0;.8679,.5079,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;;0,-1.0057,0;1.7371,-1.0057,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;5.2154,.0028,0;5.2158,-1.0053,0;3.4738,-1.0059,0;.8571,2.2546,0;-.8675,.4975,0;6.0818,.5022,0;-.8623,-3.507,0;6.0792,-3.5062,0;-.0083,4.7548,0;-.8638,-2.507,0;6.0803,-2.5062,0;-.0085,3.7548,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8568,1.2546,0;2.6038,-1.5046,0;-.0088,2.7548,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;1.2972,4.0109,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-.6188,.9312,0;-1.1162,.0637,0;-1.3012,.7462,0;5.8321,.9354,0;6.3315,.069,0;6.5149,.7519,0;-.3623,-3.5062,0;-1.3623,-3.5078,0;-.8615,-4.007,0;5.5792,-3.5057,0;6.5792,-3.5067,0;6.0787,-4.0062,0;.4917,4.7547,0;-.5083,4.755,0;-.0081,5.2548,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;6.5803,-2.5067,0;5.5803,-2.5057,0;.4915,3.7547,0;-.5085,3.755,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;
Duplicates	DB03825_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03825_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03825_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03825_m1.sdf