CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104688_p7 (4874)

Formula C₂₅H₃₁N₂O₂

MW 391.53

InChIKey LWQMDEWZROZTHF-LOWDGFDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

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 4.16

logP 4.6175

PSA 35.67

MR 123.4

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.28651

PM7_Total_Energy_ev -4444.87972

PM7_Electronic_Energy_ev -39118.70379

PM7_Dipole_Debye 23.43454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.07

PM7_LUMO_Energy_ev -4.374

PM7_COSMO_Area_square_ang 432.26

PM7_COSMO_Volue_cubic_ang 504.43

PM7_Electron_Affinity_ev 4.374

PM7_Ionization_Energy_ev 11.07

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -7.722

PM7_Electronigativity_ev 7.722

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 8.905209677419355

OPENEYE_Name [2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(4-propylphenyl)methanone

SMILES c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4ccc(cc4)CCC

Canonical_SMILES CCCc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1

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/p+1/fC25H31N2O2/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;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;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.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;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;-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;3.3573,4.952,0;

Duplicates CHEMBL104688_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p7.sdf

Formula	C₂₅H₃₁N₂O₂
MW	391.53
InChIKey	LWQMDEWZROZTHF-LOWDGFDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
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	4.16
logP	4.6175
PSA	35.67
MR	123.4
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.28651
PM7_Total_Energy_ev	-4444.87972
PM7_Electronic_Energy_ev	-39118.70379
PM7_Dipole_Debye	23.43454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.07
PM7_LUMO_Energy_ev	-4.374
PM7_COSMO_Area_square_ang	432.26
PM7_COSMO_Volue_cubic_ang	504.43
PM7_Electron_Affinity_ev	4.374
PM7_Ionization_Energy_ev	11.07
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-7.722
PM7_Electronigativity_ev	7.722
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	8.905209677419355
OPENEYE_Name	[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(4-propylphenyl)methanone
SMILES	c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4ccc(cc4)CCC
Canonical_SMILES	CCCc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1
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/p+1/fC25H31N2O2/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;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;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.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;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;-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;3.3573,4.952,0;
Duplicates	CHEMBL104688_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104688_p7.sdf