CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12593_p7 (10367)

Formula C₁₅H₁₇N₂O₄

MW 289.31

InChIKey MXPOCMVWFLDDLZ-FRLCMIIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

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 -0.9

logP 0.2535

PSA 83.97

MR 80.9563

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.35677

PM7_Total_Energy_ev -3615.39505

PM7_Electronic_Energy_ev -25424.15148

PM7_Dipole_Debye 10.52923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.081

PM7_LUMO_Energy_ev -5.359

PM7_COSMO_Area_square_ang 305.41

PM7_COSMO_Volue_cubic_ang 339.24

PM7_Electron_Affinity_ev 5.359

PM7_Ionization_Energy_ev 12.081

PM7_Energy_Gap_ev 6.722

PM7_Global_Hardness_ev 3.361

PM7_Global_Softness_ev 0.2975304968759298

PM7_Chemical_Potential_ev -8.72

PM7_Electronigativity_ev 8.72

PM7_Back_Donation_Energy_ev -0.84025

PM7_Electrophilicity_ev 11.31187146682535

OPENEYE_Name 5-(aziridin-1-ium-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)[NH+]3CC3)C)C=CCO)CO

Canonical_SMILES OC/C=C/c1n(C)c2c(c1CO)C(=O)C(=CC2=O)[NH+]1CC1

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/p+1/fC15H17N2O4/h17H/q+1

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/p+1/b3-2+

AuxInfo 1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHH/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;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;;4.2858,.5024,0;4.7858,1.3684,0;-2.1599,-.1111,0;-2.5009,-1.0512,0;3.0028,2.268,0;3.0028,-1.2636,0;5.7858,1.3685,0;2.6938,1.3169,0;-1.5143,-.8772,0;.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;-2.5933,.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;5.7857,1.8685,0;5.7858,.8685,0;3.8008,-2.3186,0;7.0357,1.8016,0;-1.3429,-1.3469,0;

Duplicates DB12593_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p7.sdf

Formula	C₁₅H₁₇N₂O₄
MW	289.31
InChIKey	MXPOCMVWFLDDLZ-FRLCMIIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
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	-0.9
logP	0.2535
PSA	83.97
MR	80.9563
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.35677
PM7_Total_Energy_ev	-3615.39505
PM7_Electronic_Energy_ev	-25424.15148
PM7_Dipole_Debye	10.52923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.081
PM7_LUMO_Energy_ev	-5.359
PM7_COSMO_Area_square_ang	305.41
PM7_COSMO_Volue_cubic_ang	339.24
PM7_Electron_Affinity_ev	5.359
PM7_Ionization_Energy_ev	12.081
PM7_Energy_Gap_ev	6.722
PM7_Global_Hardness_ev	3.361
PM7_Global_Softness_ev	0.2975304968759298
PM7_Chemical_Potential_ev	-8.72
PM7_Electronigativity_ev	8.72
PM7_Back_Donation_Energy_ev	-0.84025
PM7_Electrophilicity_ev	11.31187146682535
OPENEYE_Name	5-(aziridin-1-ium-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)[NH+]3CC3)C)C=CCO)CO
Canonical_SMILES	OC/C=C/c1n(C)c2c(c1CO)C(=O)C(=CC2=O)[NH+]1CC1
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/p+1/fC15H17N2O4/h17H/q+1
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/p+1/b3-2+
AuxInfo	1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHH/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;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;;4.2858,.5024,0;4.7858,1.3684,0;-2.1599,-.1111,0;-2.5009,-1.0512,0;3.0028,2.268,0;3.0028,-1.2636,0;5.7858,1.3685,0;2.6938,1.3169,0;-1.5143,-.8772,0;.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;-2.5933,.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;5.7857,1.8685,0;5.7858,.8685,0;3.8008,-2.3186,0;7.0357,1.8016,0;-1.3429,-1.3469,0;
Duplicates	DB12593_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12593_p7.sdf