CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02395_p7 (2660)

Formula C₁₅H₁₉N₂O₄

MW 291.33

InChIKey JCCDRCRHGKFTQS-WKWDGCFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 0.1729

PSA 83.97

MR 80.6383

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.00324

PM7_Total_Energy_ev -3643.19162

PM7_Electronic_Energy_ev -26067.40373

PM7_Dipole_Debye 11.7981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.357

PM7_LUMO_Energy_ev -5.411

PM7_COSMO_Area_square_ang 310.51

PM7_COSMO_Volue_cubic_ang 348.39

PM7_Electron_Affinity_ev 5.411

PM7_Ionization_Energy_ev 12.357

PM7_Energy_Gap_ev 6.946

PM7_Global_Hardness_ev 3.473

PM7_Global_Softness_ev 0.28793550244745175

PM7_Chemical_Potential_ev -8.884

PM7_Electronigativity_ev 8.884

PM7_Back_Donation_Energy_ev -0.86825

PM7_Electrophilicity_ev 11.362720414627123

OPENEYE_Name 5-(aziridin-1-ium-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione

SMILES c12c(c(n(c1C(=O)C=C(C2=O)[NH+]3CC3)C)CCCO)CO

Canonical_SMILES OCCCc1n(C)c2c(c1CO)C(=O)C(=CC2=O)[NH+]1CC1

InChI 1/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3/p+1/fC15H19N2O4/h17H/q+1

InChI_3D 1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3/p+1

AuxInfo 1/1/N:11,14,13,9,10,15,5,12,2,4,8,7,1,3,6,16,17,21,20,19,18/E:(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;;s9;;s2;s4;s13;s14;s3s4s11;s8s9s10;d6;d7;s12;s15;s5;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s17;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-2.1599,-.1111,0;-2.5009,-1.0512,0;3.0028,2.268,0;3.0028,-1.2636,0;4.2858,.5024,0;5.2858,.5024,0;6.2858,.5025,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;7.2858,.5025,0;-.4337,1.2545,0;-2.5933,.1383,0;-1.8392,.2725,0;-2.5008,-1.5512,0;-2.9934,-.9647,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,1.0024,0;5.2858,.0024,0;6.2858,1.0025,0;6.2858,.0025,0;3.8008,-2.3186,0;7.5358,.9356,0;-1.3429,-1.3469,0;

Duplicates DB02395_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p7.sdf

Formula	C₁₅H₁₉N₂O₄
MW	291.33
InChIKey	JCCDRCRHGKFTQS-WKWDGCFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	0.1729
PSA	83.97
MR	80.6383
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.00324
PM7_Total_Energy_ev	-3643.19162
PM7_Electronic_Energy_ev	-26067.40373
PM7_Dipole_Debye	11.7981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.357
PM7_LUMO_Energy_ev	-5.411
PM7_COSMO_Area_square_ang	310.51
PM7_COSMO_Volue_cubic_ang	348.39
PM7_Electron_Affinity_ev	5.411
PM7_Ionization_Energy_ev	12.357
PM7_Energy_Gap_ev	6.946
PM7_Global_Hardness_ev	3.473
PM7_Global_Softness_ev	0.28793550244745175
PM7_Chemical_Potential_ev	-8.884
PM7_Electronigativity_ev	8.884
PM7_Back_Donation_Energy_ev	-0.86825
PM7_Electrophilicity_ev	11.362720414627123
OPENEYE_Name	5-(aziridin-1-ium-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C=C(C2=O)[NH+]3CC3)C)CCCO)CO
Canonical_SMILES	OCCCc1n(C)c2c(c1CO)C(=O)C(=CC2=O)[NH+]1CC1
InChI	1/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3/p+1/fC15H19N2O4/h17H/q+1
InChI_3D	1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3/p+1
AuxInfo	1/1/N:11,14,13,9,10,15,5,12,2,4,8,7,1,3,6,16,17,21,20,19,18/E:(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;;s9;;s2;s4;s13;s14;s3s4s11;s8s9s10;d6;d7;s12;s15;s5;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s17;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-2.1599,-.1111,0;-2.5009,-1.0512,0;3.0028,2.268,0;3.0028,-1.2636,0;4.2858,.5024,0;5.2858,.5024,0;6.2858,.5025,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;7.2858,.5025,0;-.4337,1.2545,0;-2.5933,.1383,0;-1.8392,.2725,0;-2.5008,-1.5512,0;-2.9934,-.9647,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,1.0024,0;5.2858,.0024,0;6.2858,1.0025,0;6.2858,.0025,0;3.8008,-2.3186,0;7.5358,.9356,0;-1.3429,-1.3469,0;
Duplicates	DB02395_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p7.sdf