CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195826_m2 (2538562)

Formula C₃₀H₃₄NO₂

MW 440.6

InChIKey FGXXTSRTLTZKEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.71

logP 7.0339

PSA 38.02

MR 137.738

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.35699

PM7_Total_Energy_ev -4914.0585

PM7_Electronic_Energy_ev -50163.068

PM7_Dipole_Debye 12.14174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.306

PM7_LUMO_Energy_ev -5.319

PM7_COSMO_Area_square_ang 418.96

PM7_COSMO_Volue_cubic_ang 599.13

PM7_Electron_Affinity_ev 5.319

PM7_Ionization_Energy_ev 12.306

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -8.8125

PM7_Electronigativity_ev 8.8125

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 11.114950085873765

OPENEYE_Name 2-methyl-3-(10-quinolin-1-ium-1-yldecyl)naphthalene-1,4-dione

SMILES c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC3=C(C(=O)c4ccccc4C3=O)C

Canonical_SMILES O=C1C(=C(CCCCCCCCCC[n+]2cccc3c2cccc3)C(=O)c2c1cccc2)C

InChI 1/C30H34NO2/c1-23-25(30(33)27-19-11-10-18-26(27)29(23)32)17-8-6-4-2-3-5-7-13-21-31-22-14-16-24-15-9-12-20-28(24)31/h9-12,14-16,18-20,22H,2-8,13,17,21H2,1H3/q+1

InChI_3D 1S/C30H34NO2/c1-23-25(30(33)27-19-11-10-18-26(27)29(23)32)17-8-6-4-2-3-5-7-13-21-31-22-14-16-24-15-9-12-20-28(24)31/h9-12,14-16,18-20,22H,2-8,13,17,21H2,1H3/q+1

AuxInfo 1/0/N:20,25,26,24,27,23,28,22,1,2,3,4,29,5,6,7,21,8,9,10,30,11,18,12,19,13,14,15,16,17,31,32,33/CRV:31+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s4;s5;d6s7;d8;d9s13;d10s12;s13;s14;s16;s17d18;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;d11s15s30;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;1.79,16.0268,0;.9177,15.5263,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.6537,15.5218,0;.9092,14.5208,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;2.6545,14.5202,0;1.7816,14.0207,0;1.7414,1.0089,0;3.5186,14.0167,0;1.7728,13.0179,0;3.5175,13.0119,0;2.6445,12.5125,0;4.3822,12.5097,0;2.6416,11.5125,0;2.6387,10.5125,0;2.6358,9.5125,0;2.6329,8.5125,0;2.63,7.5125,0;2.6271,6.5125,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3859,14.5145,0;.9042,12.5226,0;-.4326,-.2506,0;1.792,16.5268,0;.486,15.7787,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;3.0873,15.7708,0;.4755,14.2719,0;.8707,2.0185,0;3.9191,1.2491,0;4.1311,12.0773,0;4.6333,12.9421,0;4.8146,12.2586,0;2.1416,11.5139,0;3.1416,11.511,0;2.1387,10.5139,0;3.1387,10.511,0;2.1358,9.5139,0;3.1358,9.511,0;2.1329,8.5139,0;3.1329,8.511,0;2.13,7.5139,0;3.13,7.511,0;2.1271,6.5139,0;3.1271,6.511,0;2.1242,5.5139,0;3.1242,5.511,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;

Duplicates CHEMBL5195826_m2;CHEMBL5222353

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195826_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195826_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195826_m2.sdf

Formula	C₃₀H₃₄NO₂
MW	440.6
InChIKey	FGXXTSRTLTZKEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.71
logP	7.0339
PSA	38.02
MR	137.738
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.35699
PM7_Total_Energy_ev	-4914.0585
PM7_Electronic_Energy_ev	-50163.068
PM7_Dipole_Debye	12.14174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.306
PM7_LUMO_Energy_ev	-5.319
PM7_COSMO_Area_square_ang	418.96
PM7_COSMO_Volue_cubic_ang	599.13
PM7_Electron_Affinity_ev	5.319
PM7_Ionization_Energy_ev	12.306
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-8.8125
PM7_Electronigativity_ev	8.8125
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	11.114950085873765
OPENEYE_Name	2-methyl-3-(10-quinolin-1-ium-1-yldecyl)naphthalene-1,4-dione
SMILES	c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC3=C(C(=O)c4ccccc4C3=O)C
Canonical_SMILES	O=C1C(=C(CCCCCCCCCC[n+]2cccc3c2cccc3)C(=O)c2c1cccc2)C
InChI	1/C30H34NO2/c1-23-25(30(33)27-19-11-10-18-26(27)29(23)32)17-8-6-4-2-3-5-7-13-21-31-22-14-16-24-15-9-12-20-28(24)31/h9-12,14-16,18-20,22H,2-8,13,17,21H2,1H3/q+1
InChI_3D	1S/C30H34NO2/c1-23-25(30(33)27-19-11-10-18-26(27)29(23)32)17-8-6-4-2-3-5-7-13-21-31-22-14-16-24-15-9-12-20-28(24)31/h9-12,14-16,18-20,22H,2-8,13,17,21H2,1H3/q+1
AuxInfo	1/0/N:20,25,26,24,27,23,28,22,1,2,3,4,29,5,6,7,21,8,9,10,30,11,18,12,19,13,14,15,16,17,31,32,33/CRV:31+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;d5;s2;s3;s4;s5;d6s7;d8;d9s13;d10s12;s13;s14;s16;s17d18;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;d11s15s30;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;1.79,16.0268,0;.9177,15.5263,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.6537,15.5218,0;.9092,14.5208,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;2.6545,14.5202,0;1.7816,14.0207,0;1.7414,1.0089,0;3.5186,14.0167,0;1.7728,13.0179,0;3.5175,13.0119,0;2.6445,12.5125,0;4.3822,12.5097,0;2.6416,11.5125,0;2.6387,10.5125,0;2.6358,9.5125,0;2.6329,8.5125,0;2.63,7.5125,0;2.6271,6.5125,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3859,14.5145,0;.9042,12.5226,0;-.4326,-.2506,0;1.792,16.5268,0;.486,15.7787,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;3.0873,15.7708,0;.4755,14.2719,0;.8707,2.0185,0;3.9191,1.2491,0;4.1311,12.0773,0;4.6333,12.9421,0;4.8146,12.2586,0;2.1416,11.5139,0;3.1416,11.511,0;2.1387,10.5139,0;3.1387,10.511,0;2.1358,9.5139,0;3.1358,9.511,0;2.1329,8.5139,0;3.1329,8.511,0;2.13,7.5139,0;3.13,7.511,0;2.1271,6.5139,0;3.1271,6.511,0;2.1242,5.5139,0;3.1242,5.511,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;
Duplicates	CHEMBL5195826_m2;CHEMBL5222353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195826_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195826_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195826_m2.sdf