CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100574_p0_t0 (596)

Formula C₂₆H₃₈N₂O

MW 394.6

InChIKey PXFVUZDVIRDKOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 5.5722

PSA 23.55

MR 128.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.98078

PM7_Total_Energy_ev -4375.33957

PM7_Electronic_Energy_ev -42896.147

PM7_Dipole_Debye 3.82095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 423.08

PM7_COSMO_Volue_cubic_ang 520.96

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.186

PM7_Electronigativity_ev 4.186

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.12240746124031

OPENEYE_Name 1-[1-(dicyclohexylmethyl)-4-piperidyl]indolin-2-one

SMILES c1ccc2c(c1)CC(=O)N2C3CCN(CC3)C(C4CCCCC4)C5CCCCC5

Canonical_SMILES O=C1Cc2c(N1C1CCN(CC1)C(C1CCCCC1)C1CCCCC1)cccc2

InChI 1/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,20-21,23,26H,1-6,9-12,15-19H2

InChI_3D 1S/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,20-21,23,26H,1-6,9-12,15-19H2

AuxInfo 1/0/N:9,10,11,12,13,14,1,2,15,16,17,18,3,4,19,20,21,22,8,23,24,5,25,6,7,26,28,27,29/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;;s9;s9;s10;s10;s11;s12;s13;s14;;;s19;s20;s15s16;s17s18;s19s20;s23s24;s6s7s25;s21s22s26;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;9.2642,2.8783,0;5.7746,8.4508,0;9.0563,3.8565,0;8.525,2.2048,0;6.5638,7.8366,0;4.8459,8.0798,0;8.0994,4.1643,0;7.5681,2.5126,0;6.4229,6.8414,0;4.705,7.0845,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;7.3504,3.4939,0;5.4928,6.4603,0;3.2346,2.9813,0;6.4216,4.9771,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;9.5309,2.4553,0;9.7275,3.0665,0;5.5104,8.8754,0;6.1461,8.7854,0;9.556,3.8744,0;9.1249,4.3517,0;8.292,1.7624,0;8.9205,1.8989,0;6.7981,8.2783,0;7.0393,7.6821,0;4.3462,8.0633,0;4.7434,8.5692,0;8.3337,4.606,0;7.7057,4.4725,0;7.0685,2.4917,0;7.5009,2.0171,0;6.9226,6.8593,0;6.5283,6.3526,0;4.4681,6.6442,0;4.2299,7.2404,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.8878,3.3043,0;5.1202,6.1268,0;2.7393,3.0499,0;6.8454,5.2425,0;

Duplicates CHEMBL100574_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t0.sdf

Formula	C₂₆H₃₈N₂O
MW	394.6
InChIKey	PXFVUZDVIRDKOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	5.5722
PSA	23.55
MR	128.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.98078
PM7_Total_Energy_ev	-4375.33957
PM7_Electronic_Energy_ev	-42896.147
PM7_Dipole_Debye	3.82095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	423.08
PM7_COSMO_Volue_cubic_ang	520.96
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.186
PM7_Electronigativity_ev	4.186
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.12240746124031
OPENEYE_Name	1-[1-(dicyclohexylmethyl)-4-piperidyl]indolin-2-one
SMILES	c1ccc2c(c1)CC(=O)N2C3CCN(CC3)C(C4CCCCC4)C5CCCCC5
Canonical_SMILES	O=C1Cc2c(N1C1CCN(CC1)C(C1CCCCC1)C1CCCCC1)cccc2
InChI	1/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,20-21,23,26H,1-6,9-12,15-19H2
InChI_3D	1S/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,20-21,23,26H,1-6,9-12,15-19H2
AuxInfo	1/0/N:9,10,11,12,13,14,1,2,15,16,17,18,3,4,19,20,21,22,8,23,24,5,25,6,7,26,28,27,29/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;;s9;s9;s10;s10;s11;s12;s13;s14;;;s19;s20;s15s16;s17s18;s19s20;s23s24;s6s7s25;s21s22s26;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;9.2642,2.8783,0;5.7746,8.4508,0;9.0563,3.8565,0;8.525,2.2048,0;6.5638,7.8366,0;4.8459,8.0798,0;8.0994,4.1643,0;7.5681,2.5126,0;6.4229,6.8414,0;4.705,7.0845,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;7.3504,3.4939,0;5.4928,6.4603,0;3.2346,2.9813,0;6.4216,4.9771,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;9.5309,2.4553,0;9.7275,3.0665,0;5.5104,8.8754,0;6.1461,8.7854,0;9.556,3.8744,0;9.1249,4.3517,0;8.292,1.7624,0;8.9205,1.8989,0;6.7981,8.2783,0;7.0393,7.6821,0;4.3462,8.0633,0;4.7434,8.5692,0;8.3337,4.606,0;7.7057,4.4725,0;7.0685,2.4917,0;7.5009,2.0171,0;6.9226,6.8593,0;6.5283,6.3526,0;4.4681,6.6442,0;4.2299,7.2404,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.8878,3.3043,0;5.1202,6.1268,0;2.7393,3.0499,0;6.8454,5.2425,0;
Duplicates	CHEMBL100574_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t0.sdf