CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26718 (7536)

Formula C₄₅H₇₄O

MW 631.08

InChIKey AFPLNGZPBSKHHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 8.13

logP 14.7569

PSA 20.23

MR 215.325

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.10908

PM7_Total_Energy_ev -6821.82832

PM7_Electronic_Energy_ev -93164.15639

PM7_Dipole_Debye 2.54518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev 1.088

PM7_COSMO_Area_square_ang 630.4

PM7_COSMO_Volue_cubic_ang 993.72

PM7_Electron_Affinity_ev -1.088

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 9.931

PM7_Global_Hardness_ev 4.9655

PM7_Global_Softness_ev 0.20138958815829222

PM7_Chemical_Potential_ev -3.8775

PM7_Electronigativity_ev 3.8775

PM7_Back_Donation_Energy_ev -1.241375

PM7_Electrophilicity_ev 1.5139468583224247

OPENEYE_Name (2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C

Canonical_SMILES OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C

InChI 1/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3

InChI_3D 1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+

AuxInfo 1/0/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,1,38,2,39,3,40,4,41,5,42,6,43,7,44,8,45,9,37,10,11,12,13,14,15,16,17,18,46/E:(1,2)/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11s29;s12s30;s13s31;s14s32;s15s33;s16s34;s17s35;s18s36;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;/rC:;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-9.5,14.7224,0;-10.5,18.1865,0;-11.5,21.6506,0;-8,20.7846,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5,8.6603,0;-7.5,11.2583,0;-10,13.8564,0;-11,17.3205,0;-12,20.7846,0;-8.5,21.6506,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-4.5,9.5263,0;-7,12.1244,0;-11,13.8564,0;-12,17.3205,0;-13,20.7846,0;-8,22.5167,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-6.5,9.5263,0;-9,12.1244,0;-10,15.5885,0;-11,19.0526,0;-10.5,21.6506,0;-8.5,19.9186,0;-1,1.7321,0;-2,5.1962,0;-4.5,7.7942,0;-7,10.3923,0;-9.5,12.9904,0;-10.5,16.4545,0;-11.5,19.9186,0;-9.5,21.6506,0;-9,19.0526,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-6.25,8.2272,0;-8.75,10.8253,0;-9,14.7224,0;-10,18.1865,0;-11.75,22.0836,0;-7.5,20.7846,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-1.567,6.6782,0;-2.433,7.1782,0;-1.75,7.3612,0;-4.933,9.7763,0;-4.067,9.2763,0;-4.25,9.9593,0;-7.433,12.3744,0;-6.567,11.8744,0;-6.75,12.5574,0;-11,14.3564,0;-11,13.3564,0;-11.5,13.8564,0;-12,17.8205,0;-12,16.8205,0;-12.5,17.3205,0;-13,21.2846,0;-13,20.2846,0;-13.5,20.7846,0;-7.567,22.2667,0;-8.433,22.7667,0;-7.75,22.9497,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-6.933,9.2763,0;-6.067,9.7763,0;-9.433,11.8744,0;-8.567,12.3744,0;-9.567,15.8385,0;-10.433,15.3385,0;-10.567,19.3026,0;-11.433,18.8026,0;-10.5,21.1506,0;-10.5,22.1506,0;-8.933,20.1686,0;-8.067,19.6686,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-6.567,10.6423,0;-7.433,10.1423,0;-9.933,12.7404,0;-9.067,13.2404,0;-10.933,16.2045,0;-10.067,16.7045,0;-11.933,19.6686,0;-11.067,20.1686,0;-9.5,22.1506,0;-9.5,21.1506,0;-9.5,19.0526,0;

Duplicates ChEBI26718

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26718.sdf

Formula	C₄₅H₇₄O
MW	631.08
InChIKey	AFPLNGZPBSKHHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	8.13
logP	14.7569
PSA	20.23
MR	215.325
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.10908
PM7_Total_Energy_ev	-6821.82832
PM7_Electronic_Energy_ev	-93164.15639
PM7_Dipole_Debye	2.54518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	1.088
PM7_COSMO_Area_square_ang	630.4
PM7_COSMO_Volue_cubic_ang	993.72
PM7_Electron_Affinity_ev	-1.088
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	9.931
PM7_Global_Hardness_ev	4.9655
PM7_Global_Softness_ev	0.20138958815829222
PM7_Chemical_Potential_ev	-3.8775
PM7_Electronigativity_ev	3.8775
PM7_Back_Donation_Energy_ev	-1.241375
PM7_Electrophilicity_ev	1.5139468583224247
OPENEYE_Name	(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C
Canonical_SMILES	OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C
InChI	1/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3
InChI_3D	1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
AuxInfo	1/0/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,1,38,2,39,3,40,4,41,5,42,6,43,7,44,8,45,9,37,10,11,12,13,14,15,16,17,18,46/E:(1,2)/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11s29;s12s30;s13s31;s14s32;s15s33;s16s34;s17s35;s18s36;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;/rC:;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-9.5,14.7224,0;-10.5,18.1865,0;-11.5,21.6506,0;-8,20.7846,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5,8.6603,0;-7.5,11.2583,0;-10,13.8564,0;-11,17.3205,0;-12,20.7846,0;-8.5,21.6506,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-4.5,9.5263,0;-7,12.1244,0;-11,13.8564,0;-12,17.3205,0;-13,20.7846,0;-8,22.5167,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-6.5,9.5263,0;-9,12.1244,0;-10,15.5885,0;-11,19.0526,0;-10.5,21.6506,0;-8.5,19.9186,0;-1,1.7321,0;-2,5.1962,0;-4.5,7.7942,0;-7,10.3923,0;-9.5,12.9904,0;-10.5,16.4545,0;-11.5,19.9186,0;-9.5,21.6506,0;-9,19.0526,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-6.25,8.2272,0;-8.75,10.8253,0;-9,14.7224,0;-10,18.1865,0;-11.75,22.0836,0;-7.5,20.7846,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-1.567,6.6782,0;-2.433,7.1782,0;-1.75,7.3612,0;-4.933,9.7763,0;-4.067,9.2763,0;-4.25,9.9593,0;-7.433,12.3744,0;-6.567,11.8744,0;-6.75,12.5574,0;-11,14.3564,0;-11,13.3564,0;-11.5,13.8564,0;-12,17.8205,0;-12,16.8205,0;-12.5,17.3205,0;-13,21.2846,0;-13,20.2846,0;-13.5,20.7846,0;-7.567,22.2667,0;-8.433,22.7667,0;-7.75,22.9497,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-6.933,9.2763,0;-6.067,9.7763,0;-9.433,11.8744,0;-8.567,12.3744,0;-9.567,15.8385,0;-10.433,15.3385,0;-10.567,19.3026,0;-11.433,18.8026,0;-10.5,21.1506,0;-10.5,22.1506,0;-8.933,20.1686,0;-8.067,19.6686,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-6.567,10.6423,0;-7.433,10.1423,0;-9.933,12.7404,0;-9.067,13.2404,0;-10.933,16.2045,0;-10.067,16.7045,0;-11.933,19.6686,0;-11.067,20.1686,0;-9.5,22.1506,0;-9.5,21.1506,0;-9.5,19.0526,0;
Duplicates	ChEBI26718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026500-0000026749/ChEBI26718.sdf