CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12593_p0 (10366)

Formula C₁₅H₁₆N₂O₄

MW 288.3

InChIKey MXPOCMVWFLDDLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

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 -0.9

logP 0.0393

PSA 82.54

MR 79.9936

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.45123

PM7_Total_Energy_ev -3608.74944

PM7_Electronic_Energy_ev -24957.40022

PM7_Dipole_Debye 4.83936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 304.17

PM7_COSMO_Volue_cubic_ang 334.1

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 3.9247030844997406

OPENEYE_Name 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-[(~{E})-3-hydroxyprop-1-enyl]-1-methyl-indole-4,7-dione

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

Canonical_SMILES OC/C=C/c1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1

InChI 1/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3

InChI_3D 1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+

AuxInfo 1/0/N:13,10,9,11,12,15,5,14,2,4,8,7,1,3,6,16,17,21,20,19,18/E:(4,5)/rA:37nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;s4;w9;;s11;;s2;s10;s3s4s13;s8s11s12;d6;d7;s14;s15;s5;s9;s10;s11;s11;s12;s12;s13;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;;4.2858,.5024,0;4.7858,1.3684,0;-1.8672,-.5038,0;-1.3659,-1.3691,0;3.0028,2.268,0;3.0028,-1.2636,0;5.7858,1.3685,0;2.6938,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;6.7858,1.3685,0;-.4337,1.2545,0;4.5358,.0694,0;4.5357,1.8014,0;-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;5.7857,1.8685,0;5.7858,.8685,0;3.8008,-2.3186,0;7.0357,1.8016,0;

Duplicates DB12593_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p0.sdf

Formula	C₁₅H₁₆N₂O₄
MW	288.3
InChIKey	MXPOCMVWFLDDLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
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	-0.9
logP	0.0393
PSA	82.54
MR	79.9936
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.45123
PM7_Total_Energy_ev	-3608.74944
PM7_Electronic_Energy_ev	-24957.40022
PM7_Dipole_Debye	4.83936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	304.17
PM7_COSMO_Volue_cubic_ang	334.1
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	3.9247030844997406
OPENEYE_Name	5-(aziridin-1-yl)-3-(hydroxymethyl)-2-[(~{E})-3-hydroxyprop-1-enyl]-1-methyl-indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C=C(C2=O)N3CC3)C)C=CCO)CO
Canonical_SMILES	OC/C=C/c1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1
InChI	1/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3
InChI_3D	1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+
AuxInfo	1/0/N:13,10,9,11,12,15,5,14,2,4,8,7,1,3,6,16,17,21,20,19,18/E:(4,5)/rA:37nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;s4;w9;;s11;;s2;s10;s3s4s13;s8s11s12;d6;d7;s14;s15;s5;s9;s10;s11;s11;s12;s12;s13;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;;4.2858,.5024,0;4.7858,1.3684,0;-1.8672,-.5038,0;-1.3659,-1.3691,0;3.0028,2.268,0;3.0028,-1.2636,0;5.7858,1.3685,0;2.6938,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;6.7858,1.3685,0;-.4337,1.2545,0;4.5358,.0694,0;4.5357,1.8014,0;-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;5.7857,1.8685,0;5.7858,.8685,0;3.8008,-2.3186,0;7.0357,1.8016,0;
Duplicates	DB12593_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p0.sdf