CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29118_s0 (8592)

Formula C₃₇H₅₀N₂O

MW 538.81

InChIKey VRHMBACMYZITGD-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 16

Unbranched_Chain 3

Chiral_Centers 1

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 2

XLogP3 0

XLogP 8.52

logP 11.1139

PSA 35.01

MR 177.008

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.46523

PM7_Total_Energy_ev -5886.12486

PM7_Electronic_Energy_ev -69293.64118

PM7_Dipole_Debye 2.3451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 518.81

PM7_COSMO_Volue_cubic_ang 779.03

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 3.9631617603768032

OPENEYE_Name 2-[(3~{S},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phenazine

SMILES c1ccc2c(c1)nc3ccc(cc3n2)OCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C[C@@H](CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)CCOc1ccc2c(c1)nc1c(n2)cccc1

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/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3

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/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+/t32-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,26,1,2,27,28,29,30,13,31,14,32,15,33,16,34,3,4,6,5,35,36,7,17,18,19,20,37,12,8,9,10,11,38,39,40/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7s10;s6d7;;;;;d13;w14;w15;w16;s17;s17;s18;s19;s20;;s13;s14;s15;s16;s18s27;s19s28;s20s29;s30;;s35;s26s34s35;s8d10;s9d11;s12s36;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/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;15.609,3.0018,0;12.1455,4.004,0;9.549,6.5056,0;6.0856,7.5078,0;16.4753,3.5012,0;13.0119,4.5034,0;9.5484,5.5056,0;6.9519,8.0073,0;17.341,3.0006,0;16.476,4.5012,0;13.0125,5.5034,0;8.6821,5.0062,0;6.9526,9.0073,0;5.0837,4.5085,0;14.7433,3.5023,0;11.2798,4.5045,0;8.6833,7.0062,0;6.0849,6.5078,0;13.8776,4.0029,0;10.4141,5.0051,0;7.8176,7.5067,0;6.0843,5.5078,0;6.083,3.5078,0;6.0824,2.5078,0;6.0837,4.5078,0;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;15.6087,2.5018,0;12.1452,3.504,0;9.9822,6.7554,0;5.6527,7.7581,0;17.0908,2.5678,0;17.5913,3.4335,0;17.7739,2.7504,0;16.976,4.5009,0;15.976,4.5015,0;16.4763,5.0012,0;12.5125,5.5037,0;13.5125,5.5031,0;13.0128,6.0034,0;8.4323,5.4394,0;8.9318,4.573,0;8.2489,4.7565,0;6.4526,9.0076,0;7.4526,9.007,0;6.9529,9.5073,0;5.0833,4.0085,0;5.084,5.0085,0;4.5837,4.5088,0;14.493,3.0695,0;14.9936,3.9352,0;11.5301,4.9374,0;11.0295,4.0717,0;8.4331,6.5733,0;8.9336,7.439,0;6.5849,6.5075,0;5.5849,6.5082,0;14.1278,4.4357,0;13.6273,3.57,0;10.1638,4.5722,0;10.6644,5.4379,0;8.0679,7.9396,0;7.5674,7.0739,0;6.5843,5.5075,0;5.5843,5.5082,0;5.583,3.5082,0;6.583,3.5075,0;6.5824,2.5075,0;5.5824,2.5082,0;6.5837,4.5075,0;

Duplicates ChEBI29118_s0;ChEBI50375_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29118_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29118_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29118_s0.sdf

Formula	C₃₇H₅₀N₂O
MW	538.81
InChIKey	VRHMBACMYZITGD-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	16
Unbranched_Chain	3
Chiral_Centers	1
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	2
XLogP3	0
XLogP	8.52
logP	11.1139
PSA	35.01
MR	177.008
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.46523
PM7_Total_Energy_ev	-5886.12486
PM7_Electronic_Energy_ev	-69293.64118
PM7_Dipole_Debye	2.3451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	518.81
PM7_COSMO_Volue_cubic_ang	779.03
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	3.9631617603768032
OPENEYE_Name	2-[(3~{S},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phenazine
SMILES	c1ccc2c(c1)nc3ccc(cc3n2)OCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C[C@@H](CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)CCOc1ccc2c(c1)nc1c(n2)cccc1
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/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3
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/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+/t32-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,26,1,2,27,28,29,30,13,31,14,32,15,33,16,34,3,4,6,5,35,36,7,17,18,19,20,37,12,8,9,10,11,38,39,40/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7s10;s6d7;;;;;d13;w14;w15;w16;s17;s17;s18;s19;s20;;s13;s14;s15;s16;s18s27;s19s28;s20s29;s30;;s35;s26s34s35;s8d10;s9d11;s12s36;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/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;15.609,3.0018,0;12.1455,4.004,0;9.549,6.5056,0;6.0856,7.5078,0;16.4753,3.5012,0;13.0119,4.5034,0;9.5484,5.5056,0;6.9519,8.0073,0;17.341,3.0006,0;16.476,4.5012,0;13.0125,5.5034,0;8.6821,5.0062,0;6.9526,9.0073,0;5.0837,4.5085,0;14.7433,3.5023,0;11.2798,4.5045,0;8.6833,7.0062,0;6.0849,6.5078,0;13.8776,4.0029,0;10.4141,5.0051,0;7.8176,7.5067,0;6.0843,5.5078,0;6.083,3.5078,0;6.0824,2.5078,0;6.0837,4.5078,0;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;15.6087,2.5018,0;12.1452,3.504,0;9.9822,6.7554,0;5.6527,7.7581,0;17.0908,2.5678,0;17.5913,3.4335,0;17.7739,2.7504,0;16.976,4.5009,0;15.976,4.5015,0;16.4763,5.0012,0;12.5125,5.5037,0;13.5125,5.5031,0;13.0128,6.0034,0;8.4323,5.4394,0;8.9318,4.573,0;8.2489,4.7565,0;6.4526,9.0076,0;7.4526,9.007,0;6.9529,9.5073,0;5.0833,4.0085,0;5.084,5.0085,0;4.5837,4.5088,0;14.493,3.0695,0;14.9936,3.9352,0;11.5301,4.9374,0;11.0295,4.0717,0;8.4331,6.5733,0;8.9336,7.439,0;6.5849,6.5075,0;5.5849,6.5082,0;14.1278,4.4357,0;13.6273,3.57,0;10.1638,4.5722,0;10.6644,5.4379,0;8.0679,7.9396,0;7.5674,7.0739,0;6.5843,5.5075,0;5.5843,5.5082,0;5.583,3.5082,0;6.583,3.5075,0;6.5824,2.5075,0;5.5824,2.5082,0;6.5837,4.5075,0;
Duplicates	ChEBI29118_s0;ChEBI50375_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29118_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29118_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29118_s0.sdf