CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105938 (6201)

Formula C₃₁H₅₀O

MW 438.74

InChIKey ATMHMBRPCUZUGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.65

logP 9.9823

PSA 12.53

MR 147.296

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.34745

PM7_Total_Energy_ev -4776.78435

PM7_Electronic_Energy_ev -50833.81371

PM7_Dipole_Debye 2.04882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 495.9

PM7_COSMO_Volue_cubic_ang 665.29

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 2.0521022256164083

OPENEYE_Name (3~{S})-2,2-dimethyl-3-[(3~{E},7~{E},11~{E},15~{Z})-3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,15,19-pentaenyl]oxirane

SMILES C=CC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)CCC=C(C)C

Canonical_SMILES C=C/C(=CCC/C(=C/CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/C)/CCC=C(C)C

InChI 1/C31H50O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,22,30H,1,10-14,18,20-21,23-24H2,2-8H3

InChI_3D 1S/C31H50O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,22,30H,1,10-14,18,20-21,23-24H2,2-8H3/b26-16+,27-17+,28-19+,29-22+/t30-/m0/s1

AuxInfo 1/0/N:1,15,16,18,17,19,20,21,2,24,23,25,26,22,4,6,5,29,7,28,27,3,30,31,9,11,10,12,8,13,14,32/E:(2,3)(7,8)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2w3;d4;w5;w6;w7;;s13;s9;s9;s10;s11;s12;s14;s14;s3;s5;s6s23;s4;s7;s8s25;s10s22;s11s26;s12;s13s30;s13s14;s1;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:7.5328,-7.1638,0;6.7665,-6.5212,0;6.1735,-4.8939,0;9.7585,-4.5093,0;5.9271,-1.2967,0;3.1084,-2.3238,0;.1164,-4.3358,0;6.9398,-5.5364,0;9.9318,-3.5244,0;6.6934,-1.9393,0;2.9351,-3.3087,0;-.6498,-3.6933,0;;1,0,0;10.8714,-3.1821,0;9.1655,-2.8819,0;7.633,-1.5969,0;3.7014,-3.9512,0;-1.5894,-4.0356,0;2.6449,.5973,0;1.3033,-1.7235,0;6.3468,-3.909,0;4.9876,-1.6391,0;4.048,-1.9815,0;8.819,-4.8517,0;1.056,-3.9934,0;7.8794,-5.194,0;6.5201,-2.9241,0;1.9956,-3.6511,0;-.4766,-2.7084,0;-.3033,-1.7235,0;.5,.8682,0;7.4462,-7.6562,0;8.0026,-6.9926,0;6.2967,-6.6924,0;5.7038,-5.065,0;10.1417,-4.8306,0;6.0138,-.8043,0;2.7253,-2.0026,0;.0298,-4.8282,0;-.47,.1707,0;11.0426,-3.6519,0;10.7002,-2.7123,0;11.3412,-3.0109,0;9.4868,-2.4988,0;8.8443,-3.2651,0;8.7824,-2.5607,0;7.4618,-1.1271,0;7.8042,-2.0667,0;8.1028,-1.4257,0;4.0227,-3.5681,0;3.3802,-4.3343,0;4.0846,-4.2725,0;-1.4182,-4.5054,0;-1.7606,-3.5658,0;-2.0592,-4.2068,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;6.8393,-3.9956,0;5.8544,-3.8223,0;5.1587,-2.1089,0;4.8164,-1.1693,0;3.8768,-1.5117,0;4.2192,-2.4512,0;8.6478,-4.3819,0;8.9901,-5.3214,0;.8848,-3.5236,0;1.2272,-4.4632,0;7.7082,-4.7242,0;8.0506,-5.6638,0;7.0126,-3.0108,0;6.0277,-2.8375,0;2.1668,-4.1208,0;1.8244,-3.1813,0;-.969,-2.6217,0;.0159,-2.795,0;.1892,-1.8102,0;-.7957,-1.6369,0;

Duplicates CHEMBL105938;CHEMBL152513_s0;CHEMBL357084_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105938.sdf

Formula	C₃₁H₅₀O
MW	438.74
InChIKey	ATMHMBRPCUZUGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.65
logP	9.9823
PSA	12.53
MR	147.296
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.34745
PM7_Total_Energy_ev	-4776.78435
PM7_Electronic_Energy_ev	-50833.81371
PM7_Dipole_Debye	2.04882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	495.9
PM7_COSMO_Volue_cubic_ang	665.29
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	2.0521022256164083
OPENEYE_Name	(3~{S})-2,2-dimethyl-3-[(3~{E},7~{E},11~{E},15~{Z})-3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,15,19-pentaenyl]oxirane
SMILES	C=CC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)CCC=C(C)C
Canonical_SMILES	C=C/C(=CCC/C(=C/CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/C)/CCC=C(C)C
InChI	1/C31H50O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,22,30H,1,10-14,18,20-21,23-24H2,2-8H3
InChI_3D	1S/C31H50O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,22,30H,1,10-14,18,20-21,23-24H2,2-8H3/b26-16+,27-17+,28-19+,29-22+/t30-/m0/s1
AuxInfo	1/0/N:1,15,16,18,17,19,20,21,2,24,23,25,26,22,4,6,5,29,7,28,27,3,30,31,9,11,10,12,8,13,14,32/E:(2,3)(7,8)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2w3;d4;w5;w6;w7;;s13;s9;s9;s10;s11;s12;s14;s14;s3;s5;s6s23;s4;s7;s8s25;s10s22;s11s26;s12;s13s30;s13s14;s1;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:7.5328,-7.1638,0;6.7665,-6.5212,0;6.1735,-4.8939,0;9.7585,-4.5093,0;5.9271,-1.2967,0;3.1084,-2.3238,0;.1164,-4.3358,0;6.9398,-5.5364,0;9.9318,-3.5244,0;6.6934,-1.9393,0;2.9351,-3.3087,0;-.6498,-3.6933,0;;1,0,0;10.8714,-3.1821,0;9.1655,-2.8819,0;7.633,-1.5969,0;3.7014,-3.9512,0;-1.5894,-4.0356,0;2.6449,.5973,0;1.3033,-1.7235,0;6.3468,-3.909,0;4.9876,-1.6391,0;4.048,-1.9815,0;8.819,-4.8517,0;1.056,-3.9934,0;7.8794,-5.194,0;6.5201,-2.9241,0;1.9956,-3.6511,0;-.4766,-2.7084,0;-.3033,-1.7235,0;.5,.8682,0;7.4462,-7.6562,0;8.0026,-6.9926,0;6.2967,-6.6924,0;5.7038,-5.065,0;10.1417,-4.8306,0;6.0138,-.8043,0;2.7253,-2.0026,0;.0298,-4.8282,0;-.47,.1707,0;11.0426,-3.6519,0;10.7002,-2.7123,0;11.3412,-3.0109,0;9.4868,-2.4988,0;8.8443,-3.2651,0;8.7824,-2.5607,0;7.4618,-1.1271,0;7.8042,-2.0667,0;8.1028,-1.4257,0;4.0227,-3.5681,0;3.3802,-4.3343,0;4.0846,-4.2725,0;-1.4182,-4.5054,0;-1.7606,-3.5658,0;-2.0592,-4.2068,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;6.8393,-3.9956,0;5.8544,-3.8223,0;5.1587,-2.1089,0;4.8164,-1.1693,0;3.8768,-1.5117,0;4.2192,-2.4512,0;8.6478,-4.3819,0;8.9901,-5.3214,0;.8848,-3.5236,0;1.2272,-4.4632,0;7.7082,-4.7242,0;8.0506,-5.6638,0;7.0126,-3.0108,0;6.0277,-2.8375,0;2.1668,-4.1208,0;1.8244,-3.1813,0;-.969,-2.6217,0;.0159,-2.795,0;.1892,-1.8102,0;-.7957,-1.6369,0;
Duplicates	CHEMBL105938;CHEMBL152513_s0;CHEMBL357084_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105938.sdf