CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07385_p0 (6824)

Formula C₁₉H₁₈N₂O₃

MW 322.36

InChIKey RQFCSAVLOHDQNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.0893

PSA 62.31

MR 94.1768

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.55601

PM7_Total_Energy_ev -3832.29403

PM7_Electronic_Energy_ev -29170.17714

PM7_Dipole_Debye 4.24018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 335.85

PM7_COSMO_Volue_cubic_ang 381.64

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.880327511473738

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

SMILES c1ccc(cc1)c2c(c3c(n2C)C(=O)C=C(C3=O)N4CC4C)CO

Canonical_SMILES OCc1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)N1C[C@H]1C

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

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/t11-,21-/m1/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/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;;-1.3659,-1.3691,0;-1.8672,-.5038,0;-2.043,.4806,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;.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;-1.7486,-1.6909,0;-.9827,-1.6902,0;-2.3367,-.6756,0;-1.5508,.5685,0;-2.5352,.3927,0;-2.1309,.9729,0;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;

Duplicates DB07385_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p0.sdf

Formula	C₁₉H₁₈N₂O₃
MW	322.36
InChIKey	RQFCSAVLOHDQNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.0893
PSA	62.31
MR	94.1768
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.55601
PM7_Total_Energy_ev	-3832.29403
PM7_Electronic_Energy_ev	-29170.17714
PM7_Dipole_Debye	4.24018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	335.85
PM7_COSMO_Volue_cubic_ang	381.64
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.880327511473738
OPENEYE_Name	3-(hydroxymethyl)-1-methyl-5-[(1~{R},2~{R})-2-methylaziridin-1-yl]-2-phenyl-indole-4,7-dione
SMILES	c1ccc(cc1)c2c(c3c(n2C)C(=O)C=C(C3=O)N4CC4C)CO
Canonical_SMILES	OCc1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)N1C[C@H]1C
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
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/t11-,21-/m1/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/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;;-1.3659,-1.3691,0;-1.8672,-.5038,0;-2.043,.4806,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;.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;-1.7486,-1.6909,0;-.9827,-1.6902,0;-2.3367,-.6756,0;-1.5508,.5685,0;-2.5352,.3927,0;-2.1309,.9729,0;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;
Duplicates	DB07385_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07385_p0.sdf