CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178123 (94281)

Formula C₃₇H₄₈O

MW 508.79

InChIKey BHSZYKGHISLXHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 10.61

logP 10.7806

PSA 17.07

MR 172.111

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.70068

PM7_Total_Energy_ev -5484.96504

PM7_Electronic_Energy_ev -52189.56369

PM7_Dipole_Debye 5.61509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.898

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 644.87

PM7_COSMO_Volue_cubic_ang 733.67

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 7.898

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 2.639092644581696

OPENEYE_Name (2~{Z},4~{Z},6~{Z},8~{E},10~{E},12~{E},14~{Z},16~{E},18~{E},20~{Z},22~{E})-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

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

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

InChI 1/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3

InChI_3D 1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23-

AuxInfo 1/0/N:33,32,34,35,31,30,36,37,6,5,8,9,7,27,10,16,15,12,11,18,13,19,17,14,26,4,3,28,20,23,22,24,25,21,2,1,29,38/E:(7,8)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;;w7;w8;w9;w10;s5;s6;s7;s8;s9;s10;s4w17;s11w15;s12w16;s13w18;s14w19;s2;s26;s27;s1s28;s2;s21;s22;s23;s24;s25;s29;s29;d20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;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;-16.464,4.4786,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-15.5972,3.9799,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.8652,3.9824,0;-17.3293,3.9774,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-14.7319,4.4811,0;;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;-17.3278,2.9774,0;-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;-16.4647,4.9786,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-15.5965,3.4799,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.8644,3.4824,0;-17.7626,4.2267,0;.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;

Duplicates ChEBI178123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178123.sdf

Formula	C₃₇H₄₈O
MW	508.79
InChIKey	BHSZYKGHISLXHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	10.61
logP	10.7806
PSA	17.07
MR	172.111
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.70068
PM7_Total_Energy_ev	-5484.96504
PM7_Electronic_Energy_ev	-52189.56369
PM7_Dipole_Debye	5.61509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.898
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	644.87
PM7_COSMO_Volue_cubic_ang	733.67
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	7.898
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	2.639092644581696
OPENEYE_Name	(2~{Z},4~{Z},6~{Z},8~{E},10~{E},12~{E},14~{Z},16~{E},18~{E},20~{Z},22~{E})-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC=O)C)C)C)C)C
Canonical_SMILES	O=C/C=CC(=C/C=CC(=CC=CC(=CC=C/C=C(/C=C/C=C(C=CC1=C(C)CCCC1(C)C)/C)C)C)C)C
InChI	1/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3
InChI_3D	1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23-
AuxInfo	1/0/N:33,32,34,35,31,30,36,37,6,5,8,9,7,27,10,16,15,12,11,18,13,19,17,14,26,4,3,28,20,23,22,24,25,21,2,1,29,38/E:(7,8)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;;w7;w8;w9;w10;s5;s6;s7;s8;s9;s10;s4w17;s11w15;s12w16;s13w18;s14w19;s2;s26;s27;s1s28;s2;s21;s22;s23;s24;s25;s29;s29;d20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;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;-16.464,4.4786,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-15.5972,3.9799,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.8652,3.9824,0;-17.3293,3.9774,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-14.7319,4.4811,0;;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;-17.3278,2.9774,0;-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;-16.4647,4.9786,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-15.5965,3.4799,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.8644,3.4824,0;-17.7626,4.2267,0;.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;
Duplicates	ChEBI178123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178123.sdf