CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190071 (2532245)

Formula C₂₈H₂₂N₂O₂

MW 418.49

InChIKey BYVBRZZJYLXAMN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.8671

PSA 61.96

MR 127.085

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.49773

PM7_Total_Energy_ev -4696.34572

PM7_Electronic_Energy_ev -42666.02642

PM7_Dipole_Debye 5.51523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.389

PM7_COSMO_Area_square_ang 402.53

PM7_COSMO_Volue_cubic_ang 518.66

PM7_Electron_Affinity_ev 1.389

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.4718811554332873

OPENEYE_Name 1-benzoyl-~{N}-[2-(1~{H}-indol-3-yl)ethyl]azulene-6-carboxamide

SMILES c1ccc(cc1)C(=O)c2ccc-3ccc(ccc23)C(=O)NCCc4c[nH]c5c4cccc5

Canonical_SMILES O=C(c1ccc2c(cc1)ccc2C(=O)c1ccccc1)NCCc1c[nH]c2c1cccc2

InChI 1/C28H22N2O2/c31-27(20-6-2-1-3-7-20)25-15-12-19-10-11-21(13-14-23(19)25)28(32)29-17-16-22-18-30-26-9-5-4-8-24(22)26/h1-15,18,30H,16-17H2,(H,29,32)/f/h29H

InChI_3D 1S/C28H22N2O2/c31-27(20-6-2-1-3-7-20)25-15-12-19-10-11-21(13-14-23(19)25)28(32)29-17-16-22-18-30-26-9-5-4-8-24(22)26/h1-15,18,30H,16-17H2,(H,29,32)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,15,16,17,20,18,19,27,28,10,21,12,23,13,22,11,24,14,25,26,30,29,31,32/E:(2,3)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;d15;;;s17;s18;s15d17;d18s21;s16d20;d19s22;s12s24;s23;s13;s27;s10s14;s26s28;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s27;s27;s28;s28;s29;s30;/rC:9.14,-9.7042,0;;8.14,-9.7004,0;9.6484,-8.8431,0;0,1.0058,0;.868,-.4978,0;7.6433,-8.8264,0;9.1517,-7.9691,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;8.1466,-7.9564,0;2.6938,-.3125,0;1.736,1.0058,0;4.2745,-6.0141,0;4.1806,-5.0156,0;5.1079,-7.5702,0;6.4213,-5.3202,0;6.0583,-7.8863,0;5.9049,-4.4566,0;5.1148,-6.5686,0;6.0669,-6.2627,0;4.9078,-4.3247,0;6.6525,-7.0802,0;7.6525,-7.087,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;8.1584,-6.2244,0;5.268,-2.6306,0;9.387,-10.1389,0;-.4327,-.2506,0;7.8877,-10.132,0;10.1484,-8.8472,0;-.4337,1.2545,0;.8677,-.9978,0;7.1433,-8.8245,0;9.4059,-7.5386,0;.868,2.0138,0;3.7858,.5023,0;3.8458,-6.2714,0;3.7124,-4.84,0;4.7013,-7.8613,0;6.9193,-5.2755,0;6.2096,-8.3629,0;6.1797,-4.0389,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates CHEMBL5190071

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190071.sdf

Formula	C₂₈H₂₂N₂O₂
MW	418.49
InChIKey	BYVBRZZJYLXAMN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.8671
PSA	61.96
MR	127.085
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.49773
PM7_Total_Energy_ev	-4696.34572
PM7_Electronic_Energy_ev	-42666.02642
PM7_Dipole_Debye	5.51523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.389
PM7_COSMO_Area_square_ang	402.53
PM7_COSMO_Volue_cubic_ang	518.66
PM7_Electron_Affinity_ev	1.389
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.4718811554332873
OPENEYE_Name	1-benzoyl-~{N}-[2-(1~{H}-indol-3-yl)ethyl]azulene-6-carboxamide
SMILES	c1ccc(cc1)C(=O)c2ccc-3ccc(ccc23)C(=O)NCCc4c[nH]c5c4cccc5
Canonical_SMILES	O=C(c1ccc2c(cc1)ccc2C(=O)c1ccccc1)NCCc1c[nH]c2c1cccc2
InChI	1/C28H22N2O2/c31-27(20-6-2-1-3-7-20)25-15-12-19-10-11-21(13-14-23(19)25)28(32)29-17-16-22-18-30-26-9-5-4-8-24(22)26/h1-15,18,30H,16-17H2,(H,29,32)/f/h29H
InChI_3D	1S/C28H22N2O2/c31-27(20-6-2-1-3-7-20)25-15-12-19-10-11-21(13-14-23(19)25)28(32)29-17-16-22-18-30-26-9-5-4-8-24(22)26/h1-15,18,30H,16-17H2,(H,29,32)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,15,16,17,20,18,19,27,28,10,21,12,23,13,22,11,24,14,25,26,30,29,31,32/E:(2,3)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;d15;;;s17;s18;s15d17;d18s21;s16d20;d19s22;s12s24;s23;s13;s27;s10s14;s26s28;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s27;s27;s28;s28;s29;s30;/rC:9.14,-9.7042,0;;8.14,-9.7004,0;9.6484,-8.8431,0;0,1.0058,0;.868,-.4978,0;7.6433,-8.8264,0;9.1517,-7.9691,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;8.1466,-7.9564,0;2.6938,-.3125,0;1.736,1.0058,0;4.2745,-6.0141,0;4.1806,-5.0156,0;5.1079,-7.5702,0;6.4213,-5.3202,0;6.0583,-7.8863,0;5.9049,-4.4566,0;5.1148,-6.5686,0;6.0669,-6.2627,0;4.9078,-4.3247,0;6.6525,-7.0802,0;7.6525,-7.087,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;8.1584,-6.2244,0;5.268,-2.6306,0;9.387,-10.1389,0;-.4327,-.2506,0;7.8877,-10.132,0;10.1484,-8.8472,0;-.4337,1.2545,0;.8677,-.9978,0;7.1433,-8.8245,0;9.4059,-7.5386,0;.868,2.0138,0;3.7858,.5023,0;3.8458,-6.2714,0;3.7124,-4.84,0;4.7013,-7.8613,0;6.9193,-5.2755,0;6.2096,-8.3629,0;6.1797,-4.0389,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	CHEMBL5190071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190071.sdf