CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105415_p7 (5621)

Formula C₁₆H₂₁N₂O₂

MW 273.35

InChIKey VLPKXRQLMVWESP-OIDYBJMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.2465

PSA 35.67

MR 84.3332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.07847

PM7_Total_Energy_ev -3203.89597

PM7_Electronic_Energy_ev -23376.25964

PM7_Dipole_Debye 16.61206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.234

PM7_LUMO_Energy_ev -4.478

PM7_COSMO_Area_square_ang 305.27

PM7_COSMO_Volue_cubic_ang 345.74

PM7_Electron_Affinity_ev 4.478

PM7_Ionization_Energy_ev 11.234

PM7_Energy_Gap_ev 6.756

PM7_Global_Hardness_ev 3.378

PM7_Global_Softness_ev 0.2960331557134399

PM7_Chemical_Potential_ev -7.856

PM7_Electronigativity_ev 7.856

PM7_Back_Donation_Energy_ev -0.8445

PM7_Electrophilicity_ev 9.13510005920663

OPENEYE_Name 2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indole-3-carbaldehyde

SMILES c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C=O

Canonical_SMILES O=Cc1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1

InChI 1/C16H20N2O2/c1-13-15(12-19)14-4-2-3-5-16(14)18(13)7-6-17-8-10-20-11-9-17/h2-5,12H,6-11H2,1H3/p+1/fC16H21N2O2/h17H/q+1

InChI_3D 1S/C16H20N2O2/c1-13-15(12-19)14-4-2-3-5-16(14)18(13)7-6-17-8-10-20-11-9-17/h2-5,12H,6-11H2,1H3/p+1

AuxInfo 1/1/N:14,1,2,3,4,16,15,10,11,12,13,9,8,5,6,7,18,17,19,20/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;s10;s11;s8;;s15;s7s8s15;s10s11s16;d9;s12s13;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;

Duplicates CHEMBL105415_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p7.sdf

Formula	C₁₆H₂₁N₂O₂
MW	273.35
InChIKey	VLPKXRQLMVWESP-OIDYBJMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.2465
PSA	35.67
MR	84.3332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.07847
PM7_Total_Energy_ev	-3203.89597
PM7_Electronic_Energy_ev	-23376.25964
PM7_Dipole_Debye	16.61206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.234
PM7_LUMO_Energy_ev	-4.478
PM7_COSMO_Area_square_ang	305.27
PM7_COSMO_Volue_cubic_ang	345.74
PM7_Electron_Affinity_ev	4.478
PM7_Ionization_Energy_ev	11.234
PM7_Energy_Gap_ev	6.756
PM7_Global_Hardness_ev	3.378
PM7_Global_Softness_ev	0.2960331557134399
PM7_Chemical_Potential_ev	-7.856
PM7_Electronigativity_ev	7.856
PM7_Back_Donation_Energy_ev	-0.8445
PM7_Electrophilicity_ev	9.13510005920663
OPENEYE_Name	2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indole-3-carbaldehyde
SMILES	c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C=O
Canonical_SMILES	O=Cc1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1
InChI	1/C16H20N2O2/c1-13-15(12-19)14-4-2-3-5-16(14)18(13)7-6-17-8-10-20-11-9-17/h2-5,12H,6-11H2,1H3/p+1/fC16H21N2O2/h17H/q+1
InChI_3D	1S/C16H20N2O2/c1-13-15(12-19)14-4-2-3-5-16(14)18(13)7-6-17-8-10-20-11-9-17/h2-5,12H,6-11H2,1H3/p+1
AuxInfo	1/1/N:14,1,2,3,4,16,15,10,11,12,13,9,8,5,6,7,18,17,19,20/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;s10;s11;s8;;s15;s7s8s15;s10s11s16;d9;s12s13;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;
Duplicates	CHEMBL105415_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p7.sdf