CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110671 (11542)

Formula C₂₈H₂₉NO₂

MW 411.54

InChIKey WXGNIVSLYMZMSJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.14

logP 6.5614

PSA 50.19

MR 126.312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.21366

PM7_Total_Energy_ev -4608.64467

PM7_Electronic_Energy_ev -41643.94822

PM7_Dipole_Debye 2.30202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 427.31

PM7_COSMO_Volue_cubic_ang 515.56

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.959170375740764

OPENEYE_Name 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]quinolin-4-yl)benzoic acid

SMILES c1cc(ccc1c2ccnc-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1ccnc2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C28H29NO2/c1-27(2)12-13-28(3,4)24-16-22-19(15-23(24)27)9-10-21-20(11-14-29-25(21)22)17-5-7-18(8-6-17)26(30)31/h5-8,11,14-16H,9-10,12-13H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H29NO2/c1-27(2)12-13-28(3,4)24-16-22-19(15-23(24)27)9-10-21-20(11-14-29-25(21)22)17-5-7-18(8-6-17)26(30)31/h5-8,11,14-16H,9-10,12-13H2,1-4H3,(H,30,31)

AuxInfo 1/1/N:27,28,25,26,1,2,3,4,19,20,5,22,21,8,7,6,9,12,14,10,16,11,15,13,17,18,24,23,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(30,31)/F:27,28,25,26,1,2,3,4,19,20,5,22,21,8,7,6,9,12,14,10,16,11,15,13,17,18,24,23,29,31,30/E:(1,2)(3,4)(5,6)(7,8)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5s9;d6;s3d4;s6;d7s11;s7d13;d10;s11s16;s12;s14;s16s19;;s21;s13s21;s15s22;s23;s23;s24;s24;s8d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:2.3661,-1.4073,0;1.4849,-2.9019,0;3.232,-1.9178,0;2.3509,-3.4124,0;;-3.5031,-.9878,0;-3.5117,-3.0056,0;-.874,.5136,0;1.4969,-1.9019,0;-.0106,-1.0132,0;-2.6308,-1.4988,0;3.2288,-2.9229,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;4.0902,-3.4308,0;-1.771,-3.0096,0;-.8964,-2.5132,0;-6.1156,-1.4914,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-5.2449,-2.9996,0;-6.3724,.3566,0;-4.6006,-.217,0;-4.6017,-3.7653,0;-6.3675,-4.342,0;-1.7588,.0143,0;4.0811,-4.4307,0;4.9607,-2.9387,0;2.3699,-.9073,0;1.0493,-3.1473,0;3.6665,-1.6705,0;2.3448,-3.9124,0;.4353,.2461,0;-3.5017,-.4878,0;-3.5139,-3.5056,0;-.8696,1.0136,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-6.6078,-1.5792,0;-6.2885,-1.0222,0;-6.2857,-2.9704,0;-6.6081,-2.4138,0;-6.7548,.0344,0;-5.99,.6787,0;-6.6946,.7389,0;-4.983,.1051,0;-4.2182,-.5392,0;-4.2785,.1654,0;-4.2189,-3.4438,0;-4.9846,-4.0869,0;-4.2802,-4.1482,0;-5.984,-4.6628,0;-6.7511,-4.0213,0;-6.6883,-4.7256,0;5.3915,-3.1926,0;

Duplicates CHEMBL110671

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110671.sdf

Formula	C₂₈H₂₉NO₂
MW	411.54
InChIKey	WXGNIVSLYMZMSJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.14
logP	6.5614
PSA	50.19
MR	126.312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.21366
PM7_Total_Energy_ev	-4608.64467
PM7_Electronic_Energy_ev	-41643.94822
PM7_Dipole_Debye	2.30202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	427.31
PM7_COSMO_Volue_cubic_ang	515.56
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.959170375740764
OPENEYE_Name	4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]quinolin-4-yl)benzoic acid
SMILES	c1cc(ccc1c2ccnc-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccnc2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C28H29NO2/c1-27(2)12-13-28(3,4)24-16-22-19(15-23(24)27)9-10-21-20(11-14-29-25(21)22)17-5-7-18(8-6-17)26(30)31/h5-8,11,14-16H,9-10,12-13H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H29NO2/c1-27(2)12-13-28(3,4)24-16-22-19(15-23(24)27)9-10-21-20(11-14-29-25(21)22)17-5-7-18(8-6-17)26(30)31/h5-8,11,14-16H,9-10,12-13H2,1-4H3,(H,30,31)
AuxInfo	1/1/N:27,28,25,26,1,2,3,4,19,20,5,22,21,8,7,6,9,12,14,10,16,11,15,13,17,18,24,23,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(30,31)/F:27,28,25,26,1,2,3,4,19,20,5,22,21,8,7,6,9,12,14,10,16,11,15,13,17,18,24,23,29,31,30/E:(1,2)(3,4)(5,6)(7,8)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5s9;d6;s3d4;s6;d7s11;s7d13;d10;s11s16;s12;s14;s16s19;;s21;s13s21;s15s22;s23;s23;s24;s24;s8d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:2.3661,-1.4073,0;1.4849,-2.9019,0;3.232,-1.9178,0;2.3509,-3.4124,0;;-3.5031,-.9878,0;-3.5117,-3.0056,0;-.874,.5136,0;1.4969,-1.9019,0;-.0106,-1.0132,0;-2.6308,-1.4988,0;3.2288,-2.9229,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;4.0902,-3.4308,0;-1.771,-3.0096,0;-.8964,-2.5132,0;-6.1156,-1.4914,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-5.2449,-2.9996,0;-6.3724,.3566,0;-4.6006,-.217,0;-4.6017,-3.7653,0;-6.3675,-4.342,0;-1.7588,.0143,0;4.0811,-4.4307,0;4.9607,-2.9387,0;2.3699,-.9073,0;1.0493,-3.1473,0;3.6665,-1.6705,0;2.3448,-3.9124,0;.4353,.2461,0;-3.5017,-.4878,0;-3.5139,-3.5056,0;-.8696,1.0136,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-6.6078,-1.5792,0;-6.2885,-1.0222,0;-6.2857,-2.9704,0;-6.6081,-2.4138,0;-6.7548,.0344,0;-5.99,.6787,0;-6.6946,.7389,0;-4.983,.1051,0;-4.2182,-.5392,0;-4.2785,.1654,0;-4.2189,-3.4438,0;-4.9846,-4.0869,0;-4.2802,-4.1482,0;-5.984,-4.6628,0;-6.7511,-4.0213,0;-6.6883,-4.7256,0;5.3915,-3.1926,0;
Duplicates	CHEMBL110671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110671.sdf