CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190188 (2532362)

Formula C₂₄H₃₁NO

MW 349.52

InChIKey CZJVIHXKTVTWPL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 6.349

PSA 29.1

MR 113.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.18446

PM7_Total_Energy_ev -3848.21737

PM7_Electronic_Energy_ev -34783.31185

PM7_Dipole_Debye 2.60505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 372.53

PM7_COSMO_Volue_cubic_ang 460.84

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.7862968405584128

OPENEYE_Name (3~{Z})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]ethylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=CCC3C(=CCC4C3(CCCC4(C)C)C)C)C(=O)N2

Canonical_SMILES CC1=CC[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cccc3)(C)CCCC2(C)C

InChI 1/C24H31NO/c1-16-10-13-21-23(2,3)14-7-15-24(21,4)19(16)12-11-18-17-8-5-6-9-20(17)25-22(18)26/h5-6,8-11,19,21H,7,12-15H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H31NO/c1-16-10-13-21-23(2,3)14-7-15-24(21,4)19(16)12-11-18-17-8-5-6-9-20(17)25-22(18)26/h5-6,8-11,19,21H,7,12-15H2,1-4H3,(H,25,26)/b18-11-/t19-,21-,24+/m0/s1

AuxInfo 1/1/N:20,22,23,21,1,2,13,3,4,7,11,24,12,15,14,9,5,8,16,6,17,10,19,18,25,26/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7;s8;w8;s7;;s13;s13;s9;s12;s14s16s17;s15s17;s9;s18;s19;s19;s11s16;s6s10;d10;s1;s2;s3;s4;s7;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;7.3031,-2.4838,0;2.6938,-.3125,0;6.6828,-1.6921,0;3.2858,.5023,0;3.0028,-1.2636,0;6.933,-3.4187,0;3.9489,-3.8368,0;4.3255,-2.9051,0;4.5701,-4.6276,0;5.6926,-1.8355,0;5.9367,-3.5542,0;5.3154,-2.7634,0;5.5679,-4.4868,0;7.0549,-.7639,0;6.3057,-2.624,0;7.2815,-4.8419,0;5.5359,-5.4863,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.7979,-2.4121,0;2.6682,-1.6351,0;7.4224,-3.5211,0;6.9153,-3.9184,0;3.6149,-4.2089,0;3.5247,-3.5721,0;3.8363,-2.8015,0;4.3421,-2.4054,0;4.7252,-5.103,0;4.1291,-4.8632,0;5.7091,-1.3357,0;5.4419,-3.6263,0;6.5908,-.5778,0;7.519,-.9499,0;7.2409,-.2998,0;6.3754,-3.1191,0;6.236,-2.1288,0;6.8008,-2.5543,0;7.383,-4.3522,0;7.1801,-5.3315,0;7.7711,-4.9433,0;6.0356,-5.5023,0;5.0361,-5.4703,0;5.5199,-5.986,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;

Duplicates CHEMBL5190188;CHEMBL5207427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190188.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190188.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190188.sdf

Formula	C₂₄H₃₁NO
MW	349.52
InChIKey	CZJVIHXKTVTWPL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	6.349
PSA	29.1
MR	113.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.18446
PM7_Total_Energy_ev	-3848.21737
PM7_Electronic_Energy_ev	-34783.31185
PM7_Dipole_Debye	2.60505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	372.53
PM7_COSMO_Volue_cubic_ang	460.84
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.7862968405584128
OPENEYE_Name	(3~{Z})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]ethylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=CCC3C(=CCC4C3(CCCC4(C)C)C)C)C(=O)N2
Canonical_SMILES	CC1=CC[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cccc3)(C)CCCC2(C)C
InChI	1/C24H31NO/c1-16-10-13-21-23(2,3)14-7-15-24(21,4)19(16)12-11-18-17-8-5-6-9-20(17)25-22(18)26/h5-6,8-11,19,21H,7,12-15H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H31NO/c1-16-10-13-21-23(2,3)14-7-15-24(21,4)19(16)12-11-18-17-8-5-6-9-20(17)25-22(18)26/h5-6,8-11,19,21H,7,12-15H2,1-4H3,(H,25,26)/b18-11-/t19-,21-,24+/m0/s1
AuxInfo	1/1/N:20,22,23,21,1,2,13,3,4,7,11,24,12,15,14,9,5,8,16,6,17,10,19,18,25,26/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7;s8;w8;s7;;s13;s13;s9;s12;s14s16s17;s15s17;s9;s18;s19;s19;s11s16;s6s10;d10;s1;s2;s3;s4;s7;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;7.3031,-2.4838,0;2.6938,-.3125,0;6.6828,-1.6921,0;3.2858,.5023,0;3.0028,-1.2636,0;6.933,-3.4187,0;3.9489,-3.8368,0;4.3255,-2.9051,0;4.5701,-4.6276,0;5.6926,-1.8355,0;5.9367,-3.5542,0;5.3154,-2.7634,0;5.5679,-4.4868,0;7.0549,-.7639,0;6.3057,-2.624,0;7.2815,-4.8419,0;5.5359,-5.4863,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.7979,-2.4121,0;2.6682,-1.6351,0;7.4224,-3.5211,0;6.9153,-3.9184,0;3.6149,-4.2089,0;3.5247,-3.5721,0;3.8363,-2.8015,0;4.3421,-2.4054,0;4.7252,-5.103,0;4.1291,-4.8632,0;5.7091,-1.3357,0;5.4419,-3.6263,0;6.5908,-.5778,0;7.519,-.9499,0;7.2409,-.2998,0;6.3754,-3.1191,0;6.236,-2.1288,0;6.8008,-2.5543,0;7.383,-4.3522,0;7.1801,-5.3315,0;7.7711,-4.9433,0;6.0356,-5.5023,0;5.0361,-5.4703,0;5.5199,-5.986,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;
Duplicates	CHEMBL5190188;CHEMBL5207427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190188.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190188.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190188.sdf