CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02395_p0 (2659)

Formula C₁₅H₁₈N₂O₄

MW 290.32

InChIKey JCCDRCRHGKFTQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -0.0413

PSA 82.54

MR 79.6756

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.39138

PM7_Total_Energy_ev -3636.5768

PM7_Electronic_Energy_ev -25635.73194

PM7_Dipole_Debye 4.57027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 308.62

PM7_COSMO_Volue_cubic_ang 342.11

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -5.5845

PM7_Electronigativity_ev 5.5845

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.973326570263728

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

SMILES c12c(c(n(c1C(=O)C=C(C2=O)N3CC3)C)CCCO)CO

Canonical_SMILES OCCCc1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1

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

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

AuxInfo 1/0/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)/rA:39nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;/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;;-1.8672,-.5038,0;-1.3659,-1.3691,0;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;-.8653,-.5013,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;7.2858,.5025,0;-.4337,1.2545,0;-2.3367,-.6756,0;-1.9551,-.0116,0;-.9827,-1.6902,0;-1.7486,-1.6909,0;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;

Duplicates DB02395_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p0.sdf

Formula	C₁₅H₁₈N₂O₄
MW	290.32
InChIKey	JCCDRCRHGKFTQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-0.0413
PSA	82.54
MR	79.6756
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.39138
PM7_Total_Energy_ev	-3636.5768
PM7_Electronic_Energy_ev	-25635.73194
PM7_Dipole_Debye	4.57027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	308.62
PM7_COSMO_Volue_cubic_ang	342.11
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-5.5845
PM7_Electronigativity_ev	5.5845
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.973326570263728
OPENEYE_Name	5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C=C(C2=O)N3CC3)C)CCCO)CO
Canonical_SMILES	OCCCc1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1
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
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
AuxInfo	1/0/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)/rA:39nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;/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;;-1.8672,-.5038,0;-1.3659,-1.3691,0;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;-.8653,-.5013,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;7.2858,.5025,0;-.4337,1.2545,0;-2.3367,-.6756,0;-1.9551,-.0116,0;-.9827,-1.6902,0;-1.7486,-1.6909,0;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;
Duplicates	DB02395_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02395_p0.sdf