CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187415 (101838)

Formula C₃₀H₃₉NO₃

MW 461.64

InChIKey IQPBUDMTXHWSHB-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.11

logP 8.2586

PSA 59.31

MR 146.393

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.36513

PM7_Total_Energy_ev -5282.77236

PM7_Electronic_Energy_ev -53498.35165

PM7_Dipole_Debye 9.19877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 463.35

PM7_COSMO_Volue_cubic_ang 643.86

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.0731452825612418

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(4-methyl-2-oxo-chromen-7-yl)icosa-5,8,11,14-tetraenamide

SMILES c1cc(cc2c1c(cc(=O)o2)C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccc2c(c1)oc(=O)cc2C

InChI 1/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)31-26-21-22-27-25(2)23-30(33)34-28(27)24-26/h7-8,10-11,13-14,16-17,21-24H,3-6,9,12,15,18-20H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)31-26-21-22-27-25(2)23-30(33)34-28(27)24-26/h7-8,10-11,13-14,16-17,21-24H,3-6,9,12,15,18-20H2,1-2H3,(H,31,32)/b8-7-,11-10-,14-13-,17-16-

AuxInfo 1/1/N:20,19,27,30,29,25,17,15,23,13,11,21,10,12,22,14,16,24,28,26,2,1,7,3,8,5,4,6,18,9,31,33,32,34/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;;;w10;w11;;;w14;w15;;s8;;s10s11;s12s14;s13s15;s16;s17;s18;s20;s24s26;s25;s27s29;s5s18;d9;d18;s6s9;s1;s2;s3;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-7.8047,4.4823,0;-7.7987,2.4823,0;-6.9402,4.9849,0;-8.6632,1.9797,0;-5.2051,3.9901,0;-8.6572,-.0202,0;-4.3406,4.4927,0;-9.5217,-.5228,0;-.8705,2.5031,0;2.5999,-1.5032,0;-9.5068,-5.5228,0;-7.8017,3.4823,0;-6.0726,4.4875,0;-8.6602,.9797,0;-3.4731,3.9953,0;-9.5187,-1.5228,0;-1.738,3.0005,0;-9.5098,-4.5228,0;-2.6056,3.4979,0;-9.5157,-2.5228,0;-9.5128,-3.5228,0;-.8675,1.5031,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-8.2384,4.731,0;-7.3649,2.2336,0;-6.9417,5.4849,0;-9.097,2.2284,0;-5.2036,3.4901,0;-8.2235,-.2689,0;-4.3421,4.9927,0;-9.9555,-.2741,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-9.0068,-5.5213,0;-10.0068,-5.5243,0;-9.5053,-6.0228,0;-7.3017,3.4838,0;-8.3017,3.4808,0;-6.3213,4.0538,0;-5.8239,4.9213,0;-8.1602,.9812,0;-9.1602,.9783,0;-3.7218,3.5615,0;-3.2244,4.4291,0;-9.0187,-1.5213,0;-10.0187,-1.5243,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-10.0098,-4.5243,0;-9.0098,-4.5213,0;-2.8543,3.0641,0;-2.3569,3.9317,0;-9.0158,-2.5213,0;-10.0157,-2.5243,0;-10.0128,-3.5243,0;-9.0128,-3.5213,0;-1.2998,1.2518,0;

Duplicates ChEBI187415

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187415.sdf

Formula	C₃₀H₃₉NO₃
MW	461.64
InChIKey	IQPBUDMTXHWSHB-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.11
logP	8.2586
PSA	59.31
MR	146.393
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.36513
PM7_Total_Energy_ev	-5282.77236
PM7_Electronic_Energy_ev	-53498.35165
PM7_Dipole_Debye	9.19877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	463.35
PM7_COSMO_Volue_cubic_ang	643.86
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.0731452825612418
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(4-methyl-2-oxo-chromen-7-yl)icosa-5,8,11,14-tetraenamide
SMILES	c1cc(cc2c1c(cc(=O)o2)C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccc2c(c1)oc(=O)cc2C
InChI	1/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)31-26-21-22-27-25(2)23-30(33)34-28(27)24-26/h7-8,10-11,13-14,16-17,21-24H,3-6,9,12,15,18-20H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)31-26-21-22-27-25(2)23-30(33)34-28(27)24-26/h7-8,10-11,13-14,16-17,21-24H,3-6,9,12,15,18-20H2,1-2H3,(H,31,32)/b8-7-,11-10-,14-13-,17-16-
AuxInfo	1/1/N:20,19,27,30,29,25,17,15,23,13,11,21,10,12,22,14,16,24,28,26,2,1,7,3,8,5,4,6,18,9,31,33,32,34/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;;;w10;w11;;;w14;w15;;s8;;s10s11;s12s14;s13s15;s16;s17;s18;s20;s24s26;s25;s27s29;s5s18;d9;d18;s6s9;s1;s2;s3;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-7.8047,4.4823,0;-7.7987,2.4823,0;-6.9402,4.9849,0;-8.6632,1.9797,0;-5.2051,3.9901,0;-8.6572,-.0202,0;-4.3406,4.4927,0;-9.5217,-.5228,0;-.8705,2.5031,0;2.5999,-1.5032,0;-9.5068,-5.5228,0;-7.8017,3.4823,0;-6.0726,4.4875,0;-8.6602,.9797,0;-3.4731,3.9953,0;-9.5187,-1.5228,0;-1.738,3.0005,0;-9.5098,-4.5228,0;-2.6056,3.4979,0;-9.5157,-2.5228,0;-9.5128,-3.5228,0;-.8675,1.5031,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-8.2384,4.731,0;-7.3649,2.2336,0;-6.9417,5.4849,0;-9.097,2.2284,0;-5.2036,3.4901,0;-8.2235,-.2689,0;-4.3421,4.9927,0;-9.9555,-.2741,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-9.0068,-5.5213,0;-10.0068,-5.5243,0;-9.5053,-6.0228,0;-7.3017,3.4838,0;-8.3017,3.4808,0;-6.3213,4.0538,0;-5.8239,4.9213,0;-8.1602,.9812,0;-9.1602,.9783,0;-3.7218,3.5615,0;-3.2244,4.4291,0;-9.0187,-1.5213,0;-10.0187,-1.5243,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-10.0098,-4.5243,0;-9.0098,-4.5213,0;-2.8543,3.0641,0;-2.3569,3.9317,0;-9.0158,-2.5213,0;-10.0157,-2.5243,0;-10.0128,-3.5243,0;-9.0128,-3.5213,0;-1.2998,1.2518,0;
Duplicates	ChEBI187415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187415.sdf