CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07385_p7 (6825)

Formula C₁₉H₁₉N₂O₃

MW 323.37

InChIKey RQFCSAVLOHDQNB-MGLVGYJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.3035

PSA 63.74

MR 95.1395

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.74382

PM7_Total_Energy_ev -3839.1365

PM7_Electronic_Energy_ev -29746.99462

PM7_Dipole_Debye 11.79516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.102

PM7_LUMO_Energy_ev -5.236

PM7_COSMO_Area_square_ang 336.12

PM7_COSMO_Volue_cubic_ang 389.97

PM7_Electron_Affinity_ev 5.236

PM7_Ionization_Energy_ev 12.102

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -8.669

PM7_Electronigativity_ev 8.669

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 10.945464753859598

OPENEYE_Name 3-(hydroxymethyl)-1-methyl-5-[(1~{R},2~{R})-2-methylaziridin-1-ium-1-yl]-2-phenyl-indole-4,7-dione

SMILES c1ccc(cc1)c2c(c3c(n2C)C(=O)C=C(C3=O)[NH+]4CC4C)CO

Canonical_SMILES OCc1c(c2ccccc2)n(c2c1C(=O)C(=CC2=O)[NH+]1C[C@H]1C)C

InChI 1/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/p+1/fC19H19N2O3/h21H/q+1

InChI_3D 1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/p+1/t11-,21-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,11,15,19,16,6,8,14,13,7,9,10,12,20,21,24,23,22/E:(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d8;d7;;s7;s10s11;d11s12;;s15;s16;;s8;s9s10s18;s14s15s16;d12;d13;s19;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s21;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;4.7936,-.3651,0;4.7935,1.3699,0;4.2858,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-2.1599,-.1111,0;-2.5009,-1.0512,0;-2.5003,-2.8012,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;-2.5933,.1383,0;-1.8392,.2725,0;-2.9934,-.9647,0;-2.0003,-2.801,0;-3.0003,-2.8013,0;-2.5001,-3.3012,0;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;3.8008,-2.3186,0;-1.3429,-1.3469,0;

Duplicates DB07385_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p7.sdf

Formula	C₁₉H₁₉N₂O₃
MW	323.37
InChIKey	RQFCSAVLOHDQNB-MGLVGYJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.3035
PSA	63.74
MR	95.1395
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.74382
PM7_Total_Energy_ev	-3839.1365
PM7_Electronic_Energy_ev	-29746.99462
PM7_Dipole_Debye	11.79516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.102
PM7_LUMO_Energy_ev	-5.236
PM7_COSMO_Area_square_ang	336.12
PM7_COSMO_Volue_cubic_ang	389.97
PM7_Electron_Affinity_ev	5.236
PM7_Ionization_Energy_ev	12.102
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-8.669
PM7_Electronigativity_ev	8.669
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	10.945464753859598
OPENEYE_Name	3-(hydroxymethyl)-1-methyl-5-[(1~{R},2~{R})-2-methylaziridin-1-ium-1-yl]-2-phenyl-indole-4,7-dione
SMILES	c1ccc(cc1)c2c(c3c(n2C)C(=O)C=C(C3=O)[NH+]4CC4C)CO
Canonical_SMILES	OCc1c(c2ccccc2)n(c2c1C(=O)C(=CC2=O)[NH+]1C[C@H]1C)C
InChI	1/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/p+1/fC19H19N2O3/h21H/q+1
InChI_3D	1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/p+1/t11-,21-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,11,15,19,16,6,8,14,13,7,9,10,12,20,21,24,23,22/E:(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d8;d7;;s7;s10s11;d11s12;;s15;s16;;s8;s9s10s18;s14s15s16;d12;d13;s19;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s21;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;4.7936,-.3651,0;4.7935,1.3699,0;4.2858,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-2.1599,-.1111,0;-2.5009,-1.0512,0;-2.5003,-2.8012,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;-2.5933,.1383,0;-1.8392,.2725,0;-2.9934,-.9647,0;-2.0003,-2.801,0;-3.0003,-2.8013,0;-2.5001,-3.3012,0;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;3.8008,-2.3186,0;-1.3429,-1.3469,0;
Duplicates	DB07385_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p7.sdf