CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11573 (4811)

Formula C₃₇H₅₀N₂O

MW 538.81

InChIKey CUHQFDMJGFZXLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 11.4624

PSA 40.81

MR 178.459

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.33853

PM7_Total_Energy_ev -5886.81982

PM7_Electronic_Energy_ev -69854.0629

PM7_Dipole_Debye 2.70593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.063

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 517.09

PM7_COSMO_Volue_cubic_ang 777.54

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 7.063

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -3.561

PM7_Electronigativity_ev 3.561

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 1.8104970017133066

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]-5,10-dihydrophenazine

SMILES c1ccc2c(c1)Nc3ccc(cc3N2)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCC/C(=C/COc1ccc2c(c1)[nH]c1c([nH]2)cccc1)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3

InChI_3D 1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+

AuxInfo 1/0/N:23,24,25,26,27,28,1,2,29,30,31,32,13,34,14,35,15,36,16,37,3,4,6,5,17,33,7,18,19,20,21,22,12,8,9,10,11,38,39,40/E:(1,2)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;;;;;d13;w14;w15;w16;w17;s18;s18;s19;s20;s21;s22;s13;s14;s15;s16;s17;s19s29;s20s30;s21s31;s22s32;s8s10;s9s11;s12s33;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;16.4766,5.5012,0;13.0131,6.5034,0;9.5497,7.5056,0;8.6814,4.0062,0;7.8132,.5067,0;17.3429,6.0006,0;13.8795,7.0029,0;10.416,8.0051,0;9.5478,4.5056,0;8.6795,1.0062,0;18.2087,5.5001,0;17.3436,7.0006,0;13.8801,8.0029,0;10.4167,9.0051,0;10.4135,4.0051,0;9.5452,.5056,0;15.6109,6.0018,0;12.1474,7.004,0;9.549,6.5056,0;8.6808,3.0062,0;6.9475,1.0073,0;14.7452,6.5023,0;11.2817,7.5045,0;9.5484,5.5056,0;8.6801,2.0062,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;16.4763,5.0012,0;13.0128,6.0034,0;9.1168,7.7559,0;8.2486,4.2565,0;7.8128,.0067,0;17.9584,5.0672,0;18.4589,5.9329,0;18.6415,5.2498,0;17.8436,7.0003,0;16.8436,7.001,0;17.3439,7.5006,0;13.3801,8.0032,0;14.3801,8.0025,0;13.8804,8.5029,0;9.9167,9.0054,0;10.9167,9.0048,0;10.417,9.5051,0;10.6637,4.4379,0;10.1632,3.5722,0;10.8463,3.7548,0;9.2949,.0728,0;9.7955,.9385,0;9.9781,.2554,0;15.3606,5.5689,0;15.8612,6.4346,0;11.8972,6.5711,0;12.3977,7.4368,0;9.049,6.5059,0;10.049,6.5053,0;8.1808,3.0065,0;9.1808,3.0059,0;7.1977,1.4401,0;6.6972,.5744,0;14.9955,6.9352,0;14.4949,6.0695,0;11.532,7.9374,0;11.0315,7.0717,0;10.0484,5.5053,0;9.0484,5.5059,0;9.1801,2.0059,0;8.1801,2.0065,0;2.6033,-.9989,0;2.5999,2.0123,0;

Duplicates ChEBI11573

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11573.sdf

Formula	C₃₇H₅₀N₂O
MW	538.81
InChIKey	CUHQFDMJGFZXLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	11.4624
PSA	40.81
MR	178.459
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.33853
PM7_Total_Energy_ev	-5886.81982
PM7_Electronic_Energy_ev	-69854.0629
PM7_Dipole_Debye	2.70593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.063
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	517.09
PM7_COSMO_Volue_cubic_ang	777.54
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	7.063
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-3.561
PM7_Electronigativity_ev	3.561
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	1.8104970017133066
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]-5,10-dihydrophenazine
SMILES	c1ccc2c(c1)Nc3ccc(cc3N2)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC/C(=C/COc1ccc2c(c1)[nH]c1c([nH]2)cccc1)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3
InChI_3D	1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+
AuxInfo	1/0/N:23,24,25,26,27,28,1,2,29,30,31,32,13,34,14,35,15,36,16,37,3,4,6,5,17,33,7,18,19,20,21,22,12,8,9,10,11,38,39,40/E:(1,2)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;;;;;d13;w14;w15;w16;w17;s18;s18;s19;s20;s21;s22;s13;s14;s15;s16;s17;s19s29;s20s30;s21s31;s22s32;s8s10;s9s11;s12s33;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;16.4766,5.5012,0;13.0131,6.5034,0;9.5497,7.5056,0;8.6814,4.0062,0;7.8132,.5067,0;17.3429,6.0006,0;13.8795,7.0029,0;10.416,8.0051,0;9.5478,4.5056,0;8.6795,1.0062,0;18.2087,5.5001,0;17.3436,7.0006,0;13.8801,8.0029,0;10.4167,9.0051,0;10.4135,4.0051,0;9.5452,.5056,0;15.6109,6.0018,0;12.1474,7.004,0;9.549,6.5056,0;8.6808,3.0062,0;6.9475,1.0073,0;14.7452,6.5023,0;11.2817,7.5045,0;9.5484,5.5056,0;8.6801,2.0062,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;16.4763,5.0012,0;13.0128,6.0034,0;9.1168,7.7559,0;8.2486,4.2565,0;7.8128,.0067,0;17.9584,5.0672,0;18.4589,5.9329,0;18.6415,5.2498,0;17.8436,7.0003,0;16.8436,7.001,0;17.3439,7.5006,0;13.3801,8.0032,0;14.3801,8.0025,0;13.8804,8.5029,0;9.9167,9.0054,0;10.9167,9.0048,0;10.417,9.5051,0;10.6637,4.4379,0;10.1632,3.5722,0;10.8463,3.7548,0;9.2949,.0728,0;9.7955,.9385,0;9.9781,.2554,0;15.3606,5.5689,0;15.8612,6.4346,0;11.8972,6.5711,0;12.3977,7.4368,0;9.049,6.5059,0;10.049,6.5053,0;8.1808,3.0065,0;9.1808,3.0059,0;7.1977,1.4401,0;6.6972,.5744,0;14.9955,6.9352,0;14.4949,6.0695,0;11.532,7.9374,0;11.0315,7.0717,0;10.0484,5.5053,0;9.0484,5.5059,0;9.1801,2.0059,0;8.1801,2.0065,0;2.6033,-.9989,0;2.5999,2.0123,0;
Duplicates	ChEBI11573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11573.sdf