CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09164_m1_p7 (8790)

Formula C₁₈H₂₅N₂O₅

MW 349.41

InChIKey UDUSOMRJOPCWHT-VFTGJQMONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP 0.999

PSA 108.14

MR 96.84

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.77339

PM7_Total_Energy_ev -4400.03263

PM7_Electronic_Energy_ev -36246.85957

PM7_Dipole_Debye 12.8529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.465

PM7_LUMO_Energy_ev 2.244

PM7_COSMO_Area_square_ang 354.3

PM7_COSMO_Volue_cubic_ang 438.35

PM7_Electron_Affinity_ev -2.244

PM7_Ionization_Energy_ev 6.465

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -2.1105

PM7_Electronigativity_ev 2.1105

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 0.5114491043747847

OPENEYE_Name 2-[carboxylatomethyl-[2-(2,6-diisopropylanilino)-2-oxo-ethyl]ammonio]acetate

SMILES c1cc(c(c(c1)C(C)C)NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C(C)C

Canonical_SMILES CC(c1cccc(c1NC(=O)C[NH+](CC(=O)O)CC(=O)O)C(C)C)C

InChI 1/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)/p-1/fC18H25N2O5/h19-20H/q-1

InChI_3D 1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)/p+1

AuxInfo 1/1/N:10,11,12,13,1,2,3,14,15,16,17,18,4,5,7,8,9,6,19,20,21,22,24,23,25/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(22,23,24,25)/gE:(2,3)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7;s8;s9;s4s10s11;s5s12s13;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.866,6.2604,0;1.134,6.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-1.866,6.2604,0;.134,6.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-3.366,7.1264,0;1.634,5.3944,0;-3.366,5.3944,0;1.634,7.1264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-1.366,5.2604,0;-.366,5.2604,0;-1.866,6.7604,0;-1.866,5.7604,0;.134,5.7604,0;.134,6.7604,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-.866,6.7604,0;

Duplicates DB09164_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p7.sdf

Formula	C₁₈H₂₅N₂O₅
MW	349.41
InChIKey	UDUSOMRJOPCWHT-VFTGJQMONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	0.999
PSA	108.14
MR	96.84
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.77339
PM7_Total_Energy_ev	-4400.03263
PM7_Electronic_Energy_ev	-36246.85957
PM7_Dipole_Debye	12.8529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.465
PM7_LUMO_Energy_ev	2.244
PM7_COSMO_Area_square_ang	354.3
PM7_COSMO_Volue_cubic_ang	438.35
PM7_Electron_Affinity_ev	-2.244
PM7_Ionization_Energy_ev	6.465
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-2.1105
PM7_Electronigativity_ev	2.1105
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	0.5114491043747847
OPENEYE_Name	2-[carboxylatomethyl-[2-(2,6-diisopropylanilino)-2-oxo-ethyl]ammonio]acetate
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C(C)C
Canonical_SMILES	CC(c1cccc(c1NC(=O)C[NH+](CC(=O)O)CC(=O)O)C(C)C)C
InChI	1/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)/p-1/fC18H25N2O5/h19-20H/q-1
InChI_3D	1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)/p+1
AuxInfo	1/1/N:10,11,12,13,1,2,3,14,15,16,17,18,4,5,7,8,9,6,19,20,21,22,24,23,25/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(22,23,24,25)/gE:(2,3)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7;s8;s9;s4s10s11;s5s12s13;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.866,6.2604,0;1.134,6.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-1.866,6.2604,0;.134,6.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-3.366,7.1264,0;1.634,5.3944,0;-3.366,5.3944,0;1.634,7.1264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-1.366,5.2604,0;-.366,5.2604,0;-1.866,6.7604,0;-1.866,5.7604,0;.134,5.7604,0;.134,6.7604,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-.866,6.7604,0;
Duplicates	DB09164_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p7.sdf