CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110119 (10911)

Formula C₂₇H₂₈N₂O₂

MW 412.53

InChIKey IYOYVLBTKKRLBC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.9564

PSA 63.08

MR 124.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.12225

PM7_Total_Energy_ev -4657.76257

PM7_Electronic_Energy_ev -41711.995

PM7_Dipole_Debye 4.7678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 423.86

PM7_COSMO_Volue_cubic_ang 511.08

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.2091672616810722

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

SMILES c1cc(ccc1c2cnnc-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cnnc2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C27H28N2O2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-29-24(19)20)16-5-7-17(8-6-16)25(30)31/h5-8,13-15H,9-12H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H28N2O2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-29-24(19)20)16-5-7-17(8-6-16)25(30)31/h5-8,13-15H,9-12H2,1-4H3,(H,30,31)

AuxInfo 1/1/N:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(30,31)/F:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,28,29,31,30/E:(1,2)(3,4)(5,6)(7,8)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;s12s20;s14s21;s22;s22;s23;s23;s7;s16d28;d17;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;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;;1.4969,-1.9019,0;-2.6308,-1.4988,0;-.0106,-1.0132,0;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;-.874,.5136,0;-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;-3.5017,-.4878,0;-3.5139,-3.5056,0;.4353,.2461,0;-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 CHEMBL110119

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110119.sdf

Formula	C₂₇H₂₈N₂O₂
MW	412.53
InChIKey	IYOYVLBTKKRLBC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.9564
PSA	63.08
MR	124.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.12225
PM7_Total_Energy_ev	-4657.76257
PM7_Electronic_Energy_ev	-41711.995
PM7_Dipole_Debye	4.7678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	423.86
PM7_COSMO_Volue_cubic_ang	511.08
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.2091672616810722
OPENEYE_Name	4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid
SMILES	c1cc(ccc1c2cnnc-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cnnc2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C27H28N2O2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-29-24(19)20)16-5-7-17(8-6-16)25(30)31/h5-8,13-15H,9-12H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H28N2O2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-29-24(19)20)16-5-7-17(8-6-16)25(30)31/h5-8,13-15H,9-12H2,1-4H3,(H,30,31)
AuxInfo	1/1/N:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(30,31)/F:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,28,29,31,30/E:(1,2)(3,4)(5,6)(7,8)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;s12s20;s14s21;s22;s22;s23;s23;s7;s16d28;d17;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;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;;1.4969,-1.9019,0;-2.6308,-1.4988,0;-.0106,-1.0132,0;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;-.874,.5136,0;-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;-3.5017,-.4878,0;-3.5139,-3.5056,0;.4353,.2461,0;-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	CHEMBL110119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110119.sdf