CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13731_s0_p7 (11516)

Formula C₁₈H₃₀NO₃

MW 308.44

InChIKey DDVUMDPCZWBYRA-XMYOWAQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 1.6647

PSA 39.97

MR 90.8087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.05013

PM7_Total_Energy_ev -3681.57274

PM7_Electronic_Energy_ev -28196.05166

PM7_Dipole_Debye 24.16369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.272

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 379.26

PM7_COSMO_Volue_cubic_ang 420.94

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 11.272

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -7.627

PM7_Electronigativity_ev 7.627

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 7.979578737997256

OPENEYE_Name diethyl-[2-[2-[(2~{S})-2-phenylbutanoyl]oxyethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)OCCOCC[NH+](CC)CC)CC

Canonical_SMILES CC[C@@H](c1ccccc1)C(=O)OCCOCC[NH+](CC)CC

InChI 1/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3/p+1/fC18H30NO3/h19H/q+1

InChI_3D 1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,4,5,14,15,17,16,6,18,7,19,20,22,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;;s14;;s16;s6s7s11;s12s13s14;d7;s7s16;s15s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;0,5.7604,0;-7.5,4.8944,0;-9.5,2.8944,0;0,4.7604,0;-7.5,3.8944,0;-8.5,2.8944,0;-6.5,2.8944,0;-5.5,2.8944,0;-2.5,2.8944,0;-3.5,2.8944,0;0,3.7604,0;-7.5,2.8944,0;-1.5,4.6264,0;-1.5,2.8944,0;-4.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;-8,4.8944,0;-7,4.8944,0;-7.5,5.3944,0;-9.5,3.3944,0;-9.5,2.3944,0;-10,2.8944,0;.5,4.7604,0;-.5,4.7604,0;-7,3.8944,0;-8,3.8944,0;-8.5,2.3944,0;-8.5,3.3944,0;-6.5,2.3944,0;-6.5,3.3944,0;-5.5,3.3944,0;-5.5,2.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;-3.5,2.3944,0;-3.5,3.3944,0;.5,3.7604,0;-7.5,2.3944,0;

Duplicates DB13731_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p7.sdf

Formula	C₁₈H₃₀NO₃
MW	308.44
InChIKey	DDVUMDPCZWBYRA-XMYOWAQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	1.6647
PSA	39.97
MR	90.8087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.05013
PM7_Total_Energy_ev	-3681.57274
PM7_Electronic_Energy_ev	-28196.05166
PM7_Dipole_Debye	24.16369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.272
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	379.26
PM7_COSMO_Volue_cubic_ang	420.94
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	11.272
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-7.627
PM7_Electronigativity_ev	7.627
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	7.979578737997256
OPENEYE_Name	diethyl-[2-[2-[(2~{S})-2-phenylbutanoyl]oxyethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)OCCOCC[NH+](CC)CC)CC
Canonical_SMILES	CC[C@@H](c1ccccc1)C(=O)OCCOCC[NH+](CC)CC
InChI	1/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3/p+1/fC18H30NO3/h19H/q+1
InChI_3D	1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,4,5,14,15,17,16,6,18,7,19,20,22,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;;s14;;s16;s6s7s11;s12s13s14;d7;s7s16;s15s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;0,5.7604,0;-7.5,4.8944,0;-9.5,2.8944,0;0,4.7604,0;-7.5,3.8944,0;-8.5,2.8944,0;-6.5,2.8944,0;-5.5,2.8944,0;-2.5,2.8944,0;-3.5,2.8944,0;0,3.7604,0;-7.5,2.8944,0;-1.5,4.6264,0;-1.5,2.8944,0;-4.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;-8,4.8944,0;-7,4.8944,0;-7.5,5.3944,0;-9.5,3.3944,0;-9.5,2.3944,0;-10,2.8944,0;.5,4.7604,0;-.5,4.7604,0;-7,3.8944,0;-8,3.8944,0;-8.5,2.3944,0;-8.5,3.3944,0;-6.5,2.3944,0;-6.5,3.3944,0;-5.5,3.3944,0;-5.5,2.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;-3.5,2.3944,0;-3.5,3.3944,0;.5,3.7604,0;-7.5,2.3944,0;
Duplicates	DB13731_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p7.sdf