CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9638 (4413)

Formula C₄₀H₅₄

MW 534.87

InChIKey AIBOHNYYKWYQMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 2

XLogP3 0

XLogP 14.28

logP 12.5479

PSA 0

MR 185.858

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.73737

PM7_Total_Energy_ev -5639.72231

PM7_Electronic_Energy_ev -51763.95074

PM7_Dipole_Debye 1.84748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.671

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 701.43

PM7_COSMO_Volue_cubic_ang 774.27

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 7.671

PM7_Energy_Gap_ev 6.761

PM7_Global_Hardness_ev 3.3805

PM7_Global_Softness_ev 0.29581422866439877

PM7_Chemical_Potential_ev -4.2905

PM7_Electronigativity_ev 4.2905

PM7_Back_Donation_Energy_ev -0.845125

PM7_Electrophilicity_ev 2.722731881378494

OPENEYE_Name 2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E},21~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene

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

InChI 1/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3

InChI_3D 1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

AuxInfo 1/0/N:37,38,34,33,36,35,32,31,39,40,6,5,10,8,9,7,28,20,16,15,14,12,11,19,18,13,17,27,4,3,29,26,23,22,25,24,21,2,1,30/E:(1,2)(9,10)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;;w7;w8;w9;w10;s5;s6;s7;s8;s9;s10;s4w17;s11w15;s12w16;s13w18;s14w19;d20;s2;s27;s28;s1s29;s2;s21;s22;s23;s24;s25;s26;s26;s30;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/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;-11.2722,7.4862,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-12.1375,6.9849,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.0013,5.4837,0;-11.2736,8.4862,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-12.136,5.9849,0;-10.4083,8.9874,0;;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;-11.2693,5.4862,0;-10.4098,9.9874,0;-9.5416,8.4887,0;-2.7195,.8296,0;-2.34,2.6473,0;-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;-13.4325,4.233,0;-10.8388,7.2368,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-12.5708,7.2343,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.4347,5.733,0;-11.707,8.7355,0;.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;-11.0199,5.9195,0;-11.5186,5.0528,0;-10.8359,5.2368,0;-10.9098,9.9867,0;-9.9098,9.9881,0;-10.4105,10.4874,0;-9.2922,8.9221,0;-9.7909,8.0553,0;-9.1082,8.2393,0;-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;

Duplicates ChEBI9638

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9638.sdf

Formula	C₄₀H₅₄
MW	534.87
InChIKey	AIBOHNYYKWYQMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	2
XLogP3	0
XLogP	14.28
logP	12.5479
PSA	0
MR	185.858
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.73737
PM7_Total_Energy_ev	-5639.72231
PM7_Electronic_Energy_ev	-51763.95074
PM7_Dipole_Debye	1.84748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.671
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	701.43
PM7_COSMO_Volue_cubic_ang	774.27
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	7.671
PM7_Energy_Gap_ev	6.761
PM7_Global_Hardness_ev	3.3805
PM7_Global_Softness_ev	0.29581422866439877
PM7_Chemical_Potential_ev	-4.2905
PM7_Electronigativity_ev	4.2905
PM7_Back_Donation_Energy_ev	-0.845125
PM7_Electrophilicity_ev	2.722731881378494
OPENEYE_Name	2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E},21~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC=C(C)C)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=C/C=C(C)C)C)C
InChI	1/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3
InChI_3D	1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
AuxInfo	1/0/N:37,38,34,33,36,35,32,31,39,40,6,5,10,8,9,7,28,20,16,15,14,12,11,19,18,13,17,27,4,3,29,26,23,22,25,24,21,2,1,30/E:(1,2)(9,10)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;;w7;w8;w9;w10;s5;s6;s7;s8;s9;s10;s4w17;s11w15;s12w16;s13w18;s14w19;d20;s2;s27;s28;s1s29;s2;s21;s22;s23;s24;s25;s26;s26;s30;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/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;-11.2722,7.4862,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-12.1375,6.9849,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.0013,5.4837,0;-11.2736,8.4862,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-12.136,5.9849,0;-10.4083,8.9874,0;;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;-11.2693,5.4862,0;-10.4098,9.9874,0;-9.5416,8.4887,0;-2.7195,.8296,0;-2.34,2.6473,0;-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;-13.4325,4.233,0;-10.8388,7.2368,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-12.5708,7.2343,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.4347,5.733,0;-11.707,8.7355,0;.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;-11.0199,5.9195,0;-11.5186,5.0528,0;-10.8359,5.2368,0;-10.9098,9.9867,0;-9.9098,9.9881,0;-10.4105,10.4874,0;-9.2922,8.9221,0;-9.7909,8.0553,0;-9.1082,8.2393,0;-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;
Duplicates	ChEBI9638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9638.sdf