CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12645_p7 (10423)

Formula C₂₄H₂₈N₃O₄

MW 422.5

InChIKey YALNUENQHAQXEA-OMIJXQQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

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 4.14

logP 3.5961

PSA 92.1

MR 121.488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.73934

PM7_Total_Energy_ev -5058.07296

PM7_Electronic_Energy_ev -40269.86601

PM7_Dipole_Debye 39.41674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 464.53

PM7_COSMO_Volue_cubic_ang 516.5

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 6.3

PM7_Global_Hardness_ev 3.15

PM7_Global_Softness_ev 0.31746031746031744

PM7_Chemical_Potential_ev -7.299

PM7_Electronigativity_ev 7.299

PM7_Back_Donation_Energy_ev -0.7875

PM7_Electrophilicity_ev 8.456412857142857

OPENEYE_Name diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]-2-naphthyl]methyl]ammonium

SMILES c1cc(cc2c1cc(cc2)COC(=O)Nc3ccc(cc3)C(=O)NO)C[NH+](CC)CC

Canonical_SMILES ONC(=O)c1ccc(cc1)NC(=O)OCc1ccc2c(c1)ccc(c2)C[NH+](CC)CC

InChI 1/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)/p+1/fC24H28N3O4/h25-27H/q+1

InChI_3D 1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)/p+1

AuxInfo 1/1/N:19,20,23,24,5,6,1,2,3,4,7,8,9,10,21,22,14,15,13,11,12,16,17,18,25,26,27,28,29,30,31/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s2s9;s1s10d11;s3d4;s5d9;s6d10;s7d8;s13;;;;s14;s15;s19;s20;s16s18;s17;s21s23s24;d17;d18;s26;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;s27;/rC:.8679,1.5135,0;2.6038,-.4989,0;6.9377,6.0217,0;5.2027,6.0213,0;0,1.0057,0;3.4748,.0022,0;6.938,5.0165,0;5.203,5.0161,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.0701,6.519,0;;3.4735,1.0079,0;6.0706,4.5086,0;6.0698,7.519,0;5.205,3.0084,0;-3.3821,.3522,0;-1.3772,-3.109,0;-1.5143,-.8772,0;4.3394,1.5081,0;-2.8808,-.5131,0;-1.8784,-2.2437,0;6.0709,3.5086,0;5.2037,8.0188,0;-2.3796,-1.3784,0;6.9357,8.0192,0;4.3389,3.5081,0;5.2034,9.0188,0;5.2053,2.0084,0;.8679,2.0135,0;2.6037,-.9989,0;7.3703,6.2725,0;4.77,6.2718,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3718,4.7679,0;4.7693,4.7672,0;.8677,-.9978,0;2.5999,2.0124,0;-2.9494,.6029,0;-3.8147,.1016,0;-3.6327,.7849,0;-1.8098,-3.3596,0;-.9445,-2.8584,0;-1.1265,-3.5417,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;4.0893,1.9411,0;4.5895,1.0752,0;-3.3135,-.7637,0;-2.4482,-.2625,0;-2.311,-2.4943,0;-1.4457,-1.9931,0;6.504,3.2587,0;4.7707,7.7686,0;4.7703,9.2686,0;-2.8123,-1.629,0;

Duplicates DB12645_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p7.sdf

Formula	C₂₄H₂₈N₃O₄
MW	422.5
InChIKey	YALNUENQHAQXEA-OMIJXQQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
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	4.14
logP	3.5961
PSA	92.1
MR	121.488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.73934
PM7_Total_Energy_ev	-5058.07296
PM7_Electronic_Energy_ev	-40269.86601
PM7_Dipole_Debye	39.41674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	464.53
PM7_COSMO_Volue_cubic_ang	516.5
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	6.3
PM7_Global_Hardness_ev	3.15
PM7_Global_Softness_ev	0.31746031746031744
PM7_Chemical_Potential_ev	-7.299
PM7_Electronigativity_ev	7.299
PM7_Back_Donation_Energy_ev	-0.7875
PM7_Electrophilicity_ev	8.456412857142857
OPENEYE_Name	diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]-2-naphthyl]methyl]ammonium
SMILES	c1cc(cc2c1cc(cc2)COC(=O)Nc3ccc(cc3)C(=O)NO)C[NH+](CC)CC
Canonical_SMILES	ONC(=O)c1ccc(cc1)NC(=O)OCc1ccc2c(c1)ccc(c2)C[NH+](CC)CC
InChI	1/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)/p+1/fC24H28N3O4/h25-27H/q+1
InChI_3D	1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)/p+1
AuxInfo	1/1/N:19,20,23,24,5,6,1,2,3,4,7,8,9,10,21,22,14,15,13,11,12,16,17,18,25,26,27,28,29,30,31/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s2s9;s1s10d11;s3d4;s5d9;s6d10;s7d8;s13;;;;s14;s15;s19;s20;s16s18;s17;s21s23s24;d17;d18;s26;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;s27;/rC:.8679,1.5135,0;2.6038,-.4989,0;6.9377,6.0217,0;5.2027,6.0213,0;0,1.0057,0;3.4748,.0022,0;6.938,5.0165,0;5.203,5.0161,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.0701,6.519,0;;3.4735,1.0079,0;6.0706,4.5086,0;6.0698,7.519,0;5.205,3.0084,0;-3.3821,.3522,0;-1.3772,-3.109,0;-1.5143,-.8772,0;4.3394,1.5081,0;-2.8808,-.5131,0;-1.8784,-2.2437,0;6.0709,3.5086,0;5.2037,8.0188,0;-2.3796,-1.3784,0;6.9357,8.0192,0;4.3389,3.5081,0;5.2034,9.0188,0;5.2053,2.0084,0;.8679,2.0135,0;2.6037,-.9989,0;7.3703,6.2725,0;4.77,6.2718,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3718,4.7679,0;4.7693,4.7672,0;.8677,-.9978,0;2.5999,2.0124,0;-2.9494,.6029,0;-3.8147,.1016,0;-3.6327,.7849,0;-1.8098,-3.3596,0;-.9445,-2.8584,0;-1.1265,-3.5417,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;4.0893,1.9411,0;4.5895,1.0752,0;-3.3135,-.7637,0;-2.4482,-.2625,0;-2.311,-2.4943,0;-1.4457,-1.9931,0;6.504,3.2587,0;4.7707,7.7686,0;4.7703,9.2686,0;-2.8123,-1.629,0;
Duplicates	DB12645_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p7.sdf