CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101925_s0 (2073)

Formula C₂₃H₃₅N₂O₅P

MW 450.51

InChIKey AKYKXMGNIITTBX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.1439

PSA 94.67

MR 123.969

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.25527

PM7_Total_Energy_ev -5323.8574

PM7_Electronic_Energy_ev -47589.00744

PM7_Dipole_Debye 17.8623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 464.76

PM7_COSMO_Volue_cubic_ang 562.67

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 2.717726281092837

OPENEYE_Name [(2~{R})-4-methyl-2-[[2-(2-naphthyl)acetyl]amino]pentyl] 2-(trimethylammonio)ethyl phosphate

SMILES c1ccc2cc(ccc2c1)CC(=O)NC(CC(C)C)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CC(C[C@@H](NC(=O)Cc1ccc2c(c1)cccc2)CO[P@@](=O)(OCC[N+](C)(C)C)O)C

InChI 1/C23H35N2O5P/c1-18(2)14-22(17-30-31(27,28)29-13-12-25(3,4)5)24-23(26)16-19-10-11-20-8-6-7-9-21(20)15-19/h6-11,15,18,22H,12-14,16-17H2,1-5H3,(H-,24,26,27,28)/f/h24H

InChI_3D 1S/C23H35N2O5P/c1-18(2)14-22(17-30-31(27,28)29-13-12-25(3,4)5)24-23(26)16-19-10-11-20-8-6-7-9-21(20)15-19/h6-11,15,18,22H,12-14,16-17H2,1-5H3,(H-,24,26,27,28)/p+1/t22-/m1/s1

AuxInfo 1/2/N:12,13,14,15,16,1,2,3,4,6,5,19,20,18,7,17,21,22,10,8,9,23,11,24,25,27,26,28,29,30,31/E:(1,2)(3,4,5)(27,28)/F:m/E:m/CRV:25+1,27-1/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;s10s11;;;s19;;s12s13s18;s18s21;s11s23;s14s15s16s19;;d11;;s20;s21;s26d28s29s30;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2053,2.0084,0;7.0719,-.2232,0;8.438,-.5888,0;1.8385,4.8376,0;2.2041,6.2037,0;3.2046,4.4719,0;4.3394,1.5081,0;7.4376,1.1429,0;3.5703,5.8381,0;4.4362,6.3383,0;6.4371,2.8747,0;7.9378,.2771,0;6.9373,2.0088,0;6.0714,1.5086,0;2.7044,5.3378,0;4.5707,4.1063,0;5.205,3.0084,0;6.3025,5.1067,0;4.9364,5.4724,0;5.9369,3.7406,0;5.4366,4.6065,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;7.322,-.6561,0;6.8218,.2098,0;6.639,-.4733,0;8.0051,-.839,0;8.6882,-1.0218,0;8.871,-.3387,0;2.0886,4.4046,0;1.5884,5.2705,0;1.4055,4.5875,0;1.7712,5.9536,0;2.6371,6.4538,0;1.954,6.6367,0;3.6376,4.722,0;2.7717,4.2218,0;3.4547,4.039,0;4.5895,1.0752,0;4.0893,1.9411,0;7.8705,1.3931,0;7.0046,.8928,0;3.8204,5.4051,0;3.3202,6.271,0;4.8691,6.5884,0;4.186,6.7712,0;6.0042,2.6246,0;6.87,3.1248,0;8.3707,.5272,0;7.3703,2.259,0;6.0716,1.0086,0;

Duplicates CHEMBL101925_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101925_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101925_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101925_s0.sdf

Formula	C₂₃H₃₅N₂O₅P
MW	450.51
InChIKey	AKYKXMGNIITTBX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.1439
PSA	94.67
MR	123.969
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.25527
PM7_Total_Energy_ev	-5323.8574
PM7_Electronic_Energy_ev	-47589.00744
PM7_Dipole_Debye	17.8623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	464.76
PM7_COSMO_Volue_cubic_ang	562.67
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	2.717726281092837
OPENEYE_Name	[(2~{R})-4-methyl-2-[[2-(2-naphthyl)acetyl]amino]pentyl] 2-(trimethylammonio)ethyl phosphate
SMILES	c1ccc2cc(ccc2c1)CC(=O)NC(CC(C)C)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CC(C[C@@H](NC(=O)Cc1ccc2c(c1)cccc2)CO[P@@](=O)(OCC[N+](C)(C)C)O)C
InChI	1/C23H35N2O5P/c1-18(2)14-22(17-30-31(27,28)29-13-12-25(3,4)5)24-23(26)16-19-10-11-20-8-6-7-9-21(20)15-19/h6-11,15,18,22H,12-14,16-17H2,1-5H3,(H-,24,26,27,28)/f/h24H
InChI_3D	1S/C23H35N2O5P/c1-18(2)14-22(17-30-31(27,28)29-13-12-25(3,4)5)24-23(26)16-19-10-11-20-8-6-7-9-21(20)15-19/h6-11,15,18,22H,12-14,16-17H2,1-5H3,(H-,24,26,27,28)/p+1/t22-/m1/s1
AuxInfo	1/2/N:12,13,14,15,16,1,2,3,4,6,5,19,20,18,7,17,21,22,10,8,9,23,11,24,25,27,26,28,29,30,31/E:(1,2)(3,4,5)(27,28)/F:m/E:m/CRV:25+1,27-1/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;s10s11;;;s19;;s12s13s18;s18s21;s11s23;s14s15s16s19;;d11;;s20;s21;s26d28s29s30;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2053,2.0084,0;7.0719,-.2232,0;8.438,-.5888,0;1.8385,4.8376,0;2.2041,6.2037,0;3.2046,4.4719,0;4.3394,1.5081,0;7.4376,1.1429,0;3.5703,5.8381,0;4.4362,6.3383,0;6.4371,2.8747,0;7.9378,.2771,0;6.9373,2.0088,0;6.0714,1.5086,0;2.7044,5.3378,0;4.5707,4.1063,0;5.205,3.0084,0;6.3025,5.1067,0;4.9364,5.4724,0;5.9369,3.7406,0;5.4366,4.6065,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;7.322,-.6561,0;6.8218,.2098,0;6.639,-.4733,0;8.0051,-.839,0;8.6882,-1.0218,0;8.871,-.3387,0;2.0886,4.4046,0;1.5884,5.2705,0;1.4055,4.5875,0;1.7712,5.9536,0;2.6371,6.4538,0;1.954,6.6367,0;3.6376,4.722,0;2.7717,4.2218,0;3.4547,4.039,0;4.5895,1.0752,0;4.0893,1.9411,0;7.8705,1.3931,0;7.0046,.8928,0;3.8204,5.4051,0;3.3202,6.271,0;4.8691,6.5884,0;4.186,6.7712,0;6.0042,2.6246,0;6.87,3.1248,0;8.3707,.5272,0;7.3703,2.259,0;6.0716,1.0086,0;
Duplicates	CHEMBL101925_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101925_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101925_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101925_s0.sdf