CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7540 (3373)

Formula C₃₅H₄₆O₂

MW 498.75

InChIKey UGJYMKZYSUMAKJ-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.21

logP 10.1101

PSA 37.3

MR 164.543

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.12381

PM7_Total_Energy_ev -5508.87444

PM7_Electronic_Energy_ev -48167.66802

PM7_Dipole_Debye 3.74461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.923

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 629.77

PM7_COSMO_Volue_cubic_ang 699.37

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 7.923

PM7_Energy_Gap_ev 6.941

PM7_Global_Hardness_ev 3.4705

PM7_Global_Softness_ev 0.28814291888776833

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -0.867625

PM7_Electrophilicity_ev 2.856181566056764

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E})-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C(=O)O)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)C)C

InChI 1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/f/h36H

InChI_3D 1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+

AuxInfo 1/1/N:31,30,32,29,28,33,34,35,6,5,8,7,9,25,14,13,11,10,16,15,12,17,24,4,3,26,20,19,21,18,2,22,1,23,27,36,37/E:(7,8)(36,37)/F:31,30,32,29,28,33,34,35,6,5,8,7,9,25,14,13,11,10,16,15,12,17,24,4,3,26,20,19,21,18,2,22,1,23,27,37,36/E:(7,8)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s5;s6;s7;s8;s9;s4w15;s10w13;s11w14;s12w16;w17;s22;s2;s24;s25;s1s26;s2;s18;s19;s20;s21;s22;s27;s27;d23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s37;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-8.6603,-2.0101,0;-9.527,-1.5113,0;-5.1962,-2.005,0;-11.2634,1.4862,0;-12.9999,4.4837,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.8652,3.9824,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-14.7319,4.4811,0;-15.5972,3.9799,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-11.2605,-.5138,0;-12.9969,2.4837,0;-14.7334,5.4811,0;-2.7195,.8296,0;-2.34,2.6473,0;-16.464,4.4786,0;-15.5958,2.9799,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.6596,-2.5101,0;-9.9597,-1.7619,0;-5.1955,-2.505,0;-11.6961,1.2355,0;-13.0006,4.9837,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.8644,3.4824,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-6.4268,-3.0068,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-11.5112,-.0812,0;-11.0099,-.9465,0;-11.6932,-.7645,0;-13.2476,2.9163,0;-12.7463,2.051,0;-13.4296,2.233,0;-15.2334,5.4804,0;-14.2334,5.4819,0;-14.7341,5.9811,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-16.0284,2.7293,0;

Duplicates ChEBI7540

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7540.sdf

Formula	C₃₅H₄₆O₂
MW	498.75
InChIKey	UGJYMKZYSUMAKJ-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.21
logP	10.1101
PSA	37.3
MR	164.543
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.12381
PM7_Total_Energy_ev	-5508.87444
PM7_Electronic_Energy_ev	-48167.66802
PM7_Dipole_Debye	3.74461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.923
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	629.77
PM7_COSMO_Volue_cubic_ang	699.37
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	7.923
PM7_Energy_Gap_ev	6.941
PM7_Global_Hardness_ev	3.4705
PM7_Global_Softness_ev	0.28814291888776833
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-0.867625
PM7_Electrophilicity_ev	2.856181566056764
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E})-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C(=O)O)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)C)C
InChI	1/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/f/h36H
InChI_3D	1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+
AuxInfo	1/1/N:31,30,32,29,28,33,34,35,6,5,8,7,9,25,14,13,11,10,16,15,12,17,24,4,3,26,20,19,21,18,2,22,1,23,27,36,37/E:(7,8)(36,37)/F:31,30,32,29,28,33,34,35,6,5,8,7,9,25,14,13,11,10,16,15,12,17,24,4,3,26,20,19,21,18,2,22,1,23,27,37,36/E:(7,8)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s5;s6;s7;s8;s9;s4w15;s10w13;s11w14;s12w16;w17;s22;s2;s24;s25;s1s26;s2;s18;s19;s20;s21;s22;s27;s27;d23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s37;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-8.6603,-2.0101,0;-9.527,-1.5113,0;-5.1962,-2.005,0;-11.2634,1.4862,0;-12.9999,4.4837,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.8652,3.9824,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-14.7319,4.4811,0;-15.5972,3.9799,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-11.2605,-.5138,0;-12.9969,2.4837,0;-14.7334,5.4811,0;-2.7195,.8296,0;-2.34,2.6473,0;-16.464,4.4786,0;-15.5958,2.9799,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.6596,-2.5101,0;-9.9597,-1.7619,0;-5.1955,-2.505,0;-11.6961,1.2355,0;-13.0006,4.9837,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.8644,3.4824,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-6.4268,-3.0068,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-11.5112,-.0812,0;-11.0099,-.9465,0;-11.6932,-.7645,0;-13.2476,2.9163,0;-12.7463,2.051,0;-13.4296,2.233,0;-15.2334,5.4804,0;-14.2334,5.4819,0;-14.7341,5.9811,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-16.0284,2.7293,0;
Duplicates	ChEBI7540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7540.sdf