CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105415_p0 (5620)

Formula C₁₆H₂₀N₂O₂

MW 272.35

InChIKey VLPKXRQLMVWESP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.0323

PSA 34.47

MR 83.3705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.78888

PM7_Total_Energy_ev -3197.16287

PM7_Electronic_Energy_ev -22987.30064

PM7_Dipole_Debye 5.3556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 303.76

PM7_COSMO_Volue_cubic_ang 340.89

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.453504947189511

OPENEYE_Name 2-methyl-1-(2-morpholinoethyl)indole-3-carbaldehyde

SMILES c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C=O

Canonical_SMILES O=Cc1c(C)n(c2c1cccc2)CCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:40nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;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;

Duplicates CHEMBL105415_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p0.sdf

Formula	C₁₆H₂₀N₂O₂
MW	272.35
InChIKey	VLPKXRQLMVWESP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.0323
PSA	34.47
MR	83.3705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.78888
PM7_Total_Energy_ev	-3197.16287
PM7_Electronic_Energy_ev	-22987.30064
PM7_Dipole_Debye	5.3556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	303.76
PM7_COSMO_Volue_cubic_ang	340.89
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.453504947189511
OPENEYE_Name	2-methyl-1-(2-morpholinoethyl)indole-3-carbaldehyde
SMILES	c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C=O
Canonical_SMILES	O=Cc1c(C)n(c2c1cccc2)CCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:40nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;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;
Duplicates	CHEMBL105415_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105415_p0.sdf