CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188802 (103090)

Formula C₃₁H₂₆O₂

MW 430.55

InChIKey LAJGZCKWKCWJOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.16

logP 6.7782

PSA 26.3

MR 133.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.24624

PM7_Total_Energy_ev -4746.17654

PM7_Electronic_Energy_ev -43301.36164

PM7_Dipole_Debye 1.75858

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 457.93

PM7_COSMO_Volue_cubic_ang 540.19

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.4201476802439554

OPENEYE_Name (4-tritylphenyl) hex-5-ynoate

SMILES C#CCCCC(=O)Oc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4

Canonical_SMILES C#CCCCC(=O)Oc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C31H26O2/c1-2-3-7-20-30(32)33-29-23-21-28(22-24-29)31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)27-18-12-6-13-19-27/h1,4-6,8-19,21-24H,3,7,20H2

InChI_3D 1S/C31H26O2/c1-2-3-7-20-30(32)33-29-23-21-28(22-24-29)31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)27-18-12-6-13-19-27/h1,4-6,8-19,21-24H,3,7,20H2

AuxInfo 1/0/N:1,2,28,3,4,5,30,6,7,8,9,10,11,12,13,14,15,16,17,29,18,19,20,21,22,23,24,25,26,27,31,32,33/E:(4,5,6)(8,9,10,11,12,13)(14,15,16,17,18,19)(21,22)(23,24)(25,26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;;;d18;s19;d12s13;d14s15;d16s17;s18d19;s20d21;;s2;s27;s28s29;s22s23s24s25;d27;s26s27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s28;s28;s29;s29;s30;s30;/rC:-.866,14.0208,0;-.866,13.0208,0;;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,5.5104,0;0,7.5208,0;-.866,9.0208,0;-.866,12.0208,0;-.866,10.0208,0;-.866,11.0208,0;0,3.7604,0;-1.7321,8.5208,0;0,8.5208,0;-.866,14.5208,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-.366,12.0208,0;-1.366,12.0208,0;-1.366,10.0208,0;-.366,10.0208,0;-.366,11.0208,0;-1.366,11.0208,0;

Duplicates ChEBI188802

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188802.sdf

Formula	C₃₁H₂₆O₂
MW	430.55
InChIKey	LAJGZCKWKCWJOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.16
logP	6.7782
PSA	26.3
MR	133.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.24624
PM7_Total_Energy_ev	-4746.17654
PM7_Electronic_Energy_ev	-43301.36164
PM7_Dipole_Debye	1.75858
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	457.93
PM7_COSMO_Volue_cubic_ang	540.19
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.4201476802439554
OPENEYE_Name	(4-tritylphenyl) hex-5-ynoate
SMILES	C#CCCCC(=O)Oc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4
Canonical_SMILES	C#CCCCC(=O)Oc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C31H26O2/c1-2-3-7-20-30(32)33-29-23-21-28(22-24-29)31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)27-18-12-6-13-19-27/h1,4-6,8-19,21-24H,3,7,20H2
InChI_3D	1S/C31H26O2/c1-2-3-7-20-30(32)33-29-23-21-28(22-24-29)31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)27-18-12-6-13-19-27/h1,4-6,8-19,21-24H,3,7,20H2
AuxInfo	1/0/N:1,2,28,3,4,5,30,6,7,8,9,10,11,12,13,14,15,16,17,29,18,19,20,21,22,23,24,25,26,27,31,32,33/E:(4,5,6)(8,9,10,11,12,13)(14,15,16,17,18,19)(21,22)(23,24)(25,26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;;;d18;s19;d12s13;d14s15;d16s17;s18d19;s20d21;;s2;s27;s28s29;s22s23s24s25;d27;s26s27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s28;s28;s29;s29;s30;s30;/rC:-.866,14.0208,0;-.866,13.0208,0;;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,5.5104,0;0,7.5208,0;-.866,9.0208,0;-.866,12.0208,0;-.866,10.0208,0;-.866,11.0208,0;0,3.7604,0;-1.7321,8.5208,0;0,8.5208,0;-.866,14.5208,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-.366,12.0208,0;-1.366,12.0208,0;-1.366,10.0208,0;-.366,10.0208,0;-.366,11.0208,0;-1.366,11.0208,0;
Duplicates	ChEBI188802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188802.sdf