CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12259_p7 (10009)

Formula C₂₄H₃₄N₃O₄

MW 428.55

InChIKey AUGCSOFQTDKPSO-RCXMSEKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.6434

PSA 92.1

MR 123.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.42386

PM7_Total_Energy_ev -5139.12028

PM7_Electronic_Energy_ev -49897.57951

PM7_Dipole_Debye 19.82014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.95

PM7_LUMO_Energy_ev -3.153

PM7_COSMO_Area_square_ang 416.95

PM7_COSMO_Volue_cubic_ang 559.02

PM7_Electron_Affinity_ev 3.153

PM7_Ionization_Energy_ev 10.95

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -7.0515

PM7_Electronigativity_ev 7.0515

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 6.377280011542901

OPENEYE_Name 3-[[(~{E})-8-(hydroxyamino)-2-(1-naphthyloxymethyl)-8-oxo-oct-2-enoyl]amino]propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)cccc2OCC(=CCCCCC(=O)NO)C(=O)NCCC[NH+](C)C

Canonical_SMILES ONC(=O)CCCC/C=C(/C(=O)NCCC[NH+](C)C)COc1cccc2c1cccc2

InChI 1/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/p+1/fC24H34N3O4/h25-27H/q+1

InChI_3D 1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/p+1/b20-11+

AuxInfo 1/1/N:15,16,20,17,21,1,2,3,22,4,11,6,5,7,19,23,24,18,8,12,9,10,14,13,25,26,27,29,28,30,31/E:(1,2)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;w11;s12;;;;s11;s12;s14;s17;s19s20;;s22;s22;s13s23;s14;s15s16s24;d13;d14;s26;s10s18;s1;s2;s3;s4;s5;s6;s7;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;s27;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;5.1953,3.0193,0;4.3279,3.517,0;4.3252,4.517,0;9.5187,5.5309,0;2.4472,9.012,0;3.4445,10.0147,0;6.0599,3.5216,0;3.4632,3.0147,0;8.654,5.0286,0;6.9246,4.024,0;7.7893,4.5263,0;3.4525,7.0147,0;3.4552,6.0147,0;3.4499,8.0147,0;3.4579,5.0147,0;9.516,6.5309,0;3.4472,9.0147,0;5.1899,5.0193,0;10.3861,5.0332,0;10.3807,7.0332,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.1966,2.5193,0;2.4485,8.512,0;2.4459,9.512,0;1.9472,9.0107,0;2.9445,10.0133,0;3.9445,10.016,0;3.4432,10.5147,0;5.8088,3.954,0;6.3111,3.0893,0;3.2121,3.4471,0;3.7144,2.5824,0;8.9052,4.5962,0;8.4029,5.4609,0;6.6735,4.4563,0;7.1758,3.5916,0;8.0405,4.0939,0;7.5382,4.9586,0;2.9525,7.0134,0;3.9525,7.016,0;3.9552,6.016,0;2.9552,6.0134,0;2.9499,8.0134,0;3.9499,8.016,0;3.0255,4.7635,0;9.0823,6.7797,0;10.3794,7.5332,0;3.9472,9.016,0;

Duplicates DB12259_p7;DB17118_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12259_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12259_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12259_p7.sdf

Formula	C₂₄H₃₄N₃O₄
MW	428.55
InChIKey	AUGCSOFQTDKPSO-RCXMSEKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.6434
PSA	92.1
MR	123.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.42386
PM7_Total_Energy_ev	-5139.12028
PM7_Electronic_Energy_ev	-49897.57951
PM7_Dipole_Debye	19.82014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.95
PM7_LUMO_Energy_ev	-3.153
PM7_COSMO_Area_square_ang	416.95
PM7_COSMO_Volue_cubic_ang	559.02
PM7_Electron_Affinity_ev	3.153
PM7_Ionization_Energy_ev	10.95
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-7.0515
PM7_Electronigativity_ev	7.0515
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	6.377280011542901
OPENEYE_Name	3-[[(~{E})-8-(hydroxyamino)-2-(1-naphthyloxymethyl)-8-oxo-oct-2-enoyl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)cccc2OCC(=CCCCCC(=O)NO)C(=O)NCCC[NH+](C)C
Canonical_SMILES	ONC(=O)CCCC/C=C(/C(=O)NCCC[NH+](C)C)COc1cccc2c1cccc2
InChI	1/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/p+1/fC24H34N3O4/h25-27H/q+1
InChI_3D	1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/p+1/b20-11+
AuxInfo	1/1/N:15,16,20,17,21,1,2,3,22,4,11,6,5,7,19,23,24,18,8,12,9,10,14,13,25,26,27,29,28,30,31/E:(1,2)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;w11;s12;;;;s11;s12;s14;s17;s19s20;;s22;s22;s13s23;s14;s15s16s24;d13;d14;s26;s10s18;s1;s2;s3;s4;s5;s6;s7;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;s27;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;5.1953,3.0193,0;4.3279,3.517,0;4.3252,4.517,0;9.5187,5.5309,0;2.4472,9.012,0;3.4445,10.0147,0;6.0599,3.5216,0;3.4632,3.0147,0;8.654,5.0286,0;6.9246,4.024,0;7.7893,4.5263,0;3.4525,7.0147,0;3.4552,6.0147,0;3.4499,8.0147,0;3.4579,5.0147,0;9.516,6.5309,0;3.4472,9.0147,0;5.1899,5.0193,0;10.3861,5.0332,0;10.3807,7.0332,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.1966,2.5193,0;2.4485,8.512,0;2.4459,9.512,0;1.9472,9.0107,0;2.9445,10.0133,0;3.9445,10.016,0;3.4432,10.5147,0;5.8088,3.954,0;6.3111,3.0893,0;3.2121,3.4471,0;3.7144,2.5824,0;8.9052,4.5962,0;8.4029,5.4609,0;6.6735,4.4563,0;7.1758,3.5916,0;8.0405,4.0939,0;7.5382,4.9586,0;2.9525,7.0134,0;3.9525,7.016,0;3.9552,6.016,0;2.9552,6.0134,0;2.9499,8.0134,0;3.9499,8.016,0;3.0255,4.7635,0;9.0823,6.7797,0;10.3794,7.5332,0;3.9472,9.016,0;
Duplicates	DB12259_p7;DB17118_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12259_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12259_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12259_p7.sdf