CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104688_p0 (4873)

Formula C₂₅H₃₀N₂O₂

MW 390.52

InChIKey LWQMDEWZROZTHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

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 4.16

logP 4.4033

PSA 34.47

MR 122.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.83757

PM7_Total_Energy_ev -4438.06863

PM7_Electronic_Energy_ev -38716.7404

PM7_Dipole_Debye 3.17595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 430.83

PM7_COSMO_Volue_cubic_ang 500.33

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.3762226292842437

OPENEYE_Name [2-methyl-1-(2-morpholinoethyl)indol-3-yl]-(4-propylphenyl)methanone

SMILES c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C(=O)c4ccc(cc4)CCC

Canonical_SMILES CCCc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1

InChI 1/C25H30N2O2/c1-3-6-20-9-11-21(12-10-20)25(28)24-19(2)27(23-8-5-4-7-22(23)24)14-13-26-15-17-29-18-16-26/h4-5,7-12H,3,6,13-18H2,1-2H3

InChI_3D 1S/C25H30N2O2/c1-3-6-20-9-11-21(12-10-20)25(28)24-19(2)27(23-8-5-4-7-22(23)24)14-13-26-15-17-29-18-16-26/h4-5,7-12H,3,6,13-18H2,1-2H3

AuxInfo 1/0/N:21,20,23,1,2,22,3,8,6,7,4,5,25,24,16,17,18,19,14,12,10,9,13,11,15,27,26,28,29/E:(9,10)(11,12)(15,16)(17,18)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s9;s6d7;d8s9;d11;s10s11;;;s16;s17;s14;;s12;s21s22;;s24;s13s14s24;s16s17s25;d15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.0859,-3.0665,0;2.3752,-4.2275,0;.4132,-3.8135,0;1.7025,-4.9745,0;.868,1.5138,0;1.736,-.0012,0;2.0635,-3.2773,0;2.6938,-.3125,0;.7182,-4.7713,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;-1.2893,-7.0006,0;.049,-5.5144,0;-.6202,-6.2575,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.9321,-2.5908,0;2.8644,-4.3308,0;-.0755,-3.7081,0;1.8584,-5.4496,0;.868,2.0138,0;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;-1.6609,-6.666,0;-.9178,-7.3352,0;-1.6239,-7.3722,0;-.3226,-5.1798,0;.4206,-5.849,0;-.2486,-6.5921,0;-.9917,-5.9229,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL104688_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p0.sdf

Formula	C₂₅H₃₀N₂O₂
MW	390.52
InChIKey	LWQMDEWZROZTHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
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	4.16
logP	4.4033
PSA	34.47
MR	122.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.83757
PM7_Total_Energy_ev	-4438.06863
PM7_Electronic_Energy_ev	-38716.7404
PM7_Dipole_Debye	3.17595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	430.83
PM7_COSMO_Volue_cubic_ang	500.33
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.3762226292842437
OPENEYE_Name	[2-methyl-1-(2-morpholinoethyl)indol-3-yl]-(4-propylphenyl)methanone
SMILES	c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C(=O)c4ccc(cc4)CCC
Canonical_SMILES	CCCc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1
InChI	1/C25H30N2O2/c1-3-6-20-9-11-21(12-10-20)25(28)24-19(2)27(23-8-5-4-7-22(23)24)14-13-26-15-17-29-18-16-26/h4-5,7-12H,3,6,13-18H2,1-2H3
InChI_3D	1S/C25H30N2O2/c1-3-6-20-9-11-21(12-10-20)25(28)24-19(2)27(23-8-5-4-7-22(23)24)14-13-26-15-17-29-18-16-26/h4-5,7-12H,3,6,13-18H2,1-2H3
AuxInfo	1/0/N:21,20,23,1,2,22,3,8,6,7,4,5,25,24,16,17,18,19,14,12,10,9,13,11,15,27,26,28,29/E:(9,10)(11,12)(15,16)(17,18)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s9;s6d7;d8s9;d11;s10s11;;;s16;s17;s14;;s12;s21s22;;s24;s13s14s24;s16s17s25;d15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.0859,-3.0665,0;2.3752,-4.2275,0;.4132,-3.8135,0;1.7025,-4.9745,0;.868,1.5138,0;1.736,-.0012,0;2.0635,-3.2773,0;2.6938,-.3125,0;.7182,-4.7713,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;-1.2893,-7.0006,0;.049,-5.5144,0;-.6202,-6.2575,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.9321,-2.5908,0;2.8644,-4.3308,0;-.0755,-3.7081,0;1.8584,-5.4496,0;.868,2.0138,0;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;-1.6609,-6.666,0;-.9178,-7.3352,0;-1.6239,-7.3722,0;-.3226,-5.1798,0;.4206,-5.849,0;-.2486,-6.5921,0;-.9917,-5.9229,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL104688_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p0.sdf