CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180757_s0 (96540)

Formula C₃₄H₄₄O₂

MW 484.72

InChIKey KQBKJSVYIBRYNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.57

logP 8.8051

PSA 37.3

MR 159.326

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.67404

PM7_Total_Energy_ev -5358.19116

PM7_Electronic_Energy_ev -50047.32141

PM7_Dipole_Debye 5.24623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 607.74

PM7_COSMO_Volue_cubic_ang 686.13

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 2.9334411580703463

OPENEYE_Name (3~{E},5~{E},7~{E},9~{E},11~{Z},13~{E},15~{E},17~{E},19~{Z},21~{Z})-21-[(4~{S})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-ylidene]-6,10,15,19-tetramethyl-henicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

SMILES C1=C(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=CC(=O)C)C)C)C)C)C(CC1O)(C)C)C

Canonical_SMILES C/C(=CC=CC(=C/C=C/1C(=C[C@H](CC1(C)C)O)C)C)/C=C/C=CC(=CC=CC(=CC=CC(=O)C)C)C

InChI 1/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3

InChI_3D 1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+/t32-/m1/s1

AuxInfo 1/0/N:30,29,31,28,27,32,33,34,7,6,9,8,10,12,11,17,16,14,13,18,15,5,4,1,24,21,20,22,19,2,23,25,3,26,35,36/E:(7,8)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;;s6;;;;w6;w7;w8;w9;w10;s8;s9;s10;w5s13;s11w16;s12w17;s14w18;s15;;s1s24;s3s24;s2;s19;s20;s21;s22;s23;s26;s26;d23;s25;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;/rC:;.8675,-.4975,0;1.735,0,0;3.2493,-.8772,0;3.2478,-1.8772,0;4.9726,-6.8797,0;4.9712,-7.8797,0;4.977,-3.8797,0;4.9668,-10.8797,0;4.9625,-13.8797,0;5.8394,-6.381,0;4.1044,-8.3784,0;4.1117,-3.3785,0;5.8321,-11.381,0;4.0957,-14.3784,0;4.9755,-4.8797,0;4.9683,-9.8797,0;4.9639,-12.8797,0;4.1131,-2.3785,0;5.8408,-5.381,0;4.103,-9.3784,0;5.8307,-12.381,0;4.0943,-15.3784,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.2475,0;4.9799,-1.8797,0;6.7076,-4.8822,0;3.2362,-9.8772,0;6.696,-12.8822,0;3.2275,-15.8772,0;2.34,2.6473,0;2.7195,.8296,0;4.9596,-15.8797,0;-.9845,.8296,0;-.4326,-.2506,0;3.6826,-.6278,0;2.8144,-2.1266,0;4.54,-6.6291,0;5.4038,-8.1303,0;5.4103,-3.6303,0;4.5334,-11.1291,0;5.3951,-14.1303,0;6.272,-6.6316,0;3.6718,-8.1278,0;3.6783,-3.6278,0;6.2655,-11.1316,0;3.6631,-14.1278,0;4.5421,-5.1291,0;5.4016,-9.6303,0;4.5313,-12.6291,0;.5454,1.8953,0;1.1896,1.8953,0;-.1729,1.4744,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;5.2292,-2.3131,0;4.7305,-1.4463,0;5.4132,-1.6303,0;6.9569,-5.3156,0;6.4582,-4.4488,0;7.1409,-4.6328,0;2.9868,-9.4438,0;3.4856,-10.3106,0;2.8028,-10.1266,0;6.4453,-13.3149,0;6.9466,-12.4496,0;7.1286,-13.1328,0;3.4769,-16.3106,0;2.9781,-15.4438,0;2.7941,-16.1266,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;-1.3066,1.212,0;

Duplicates ChEBI180757_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180757_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180757_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180757_s0.sdf

Formula	C₃₄H₄₄O₂
MW	484.72
InChIKey	KQBKJSVYIBRYNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.57
logP	8.8051
PSA	37.3
MR	159.326
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.67404
PM7_Total_Energy_ev	-5358.19116
PM7_Electronic_Energy_ev	-50047.32141
PM7_Dipole_Debye	5.24623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	607.74
PM7_COSMO_Volue_cubic_ang	686.13
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	2.9334411580703463
OPENEYE_Name	(3~{E},5~{E},7~{E},9~{E},11~{Z},13~{E},15~{E},17~{E},19~{Z},21~{Z})-21-[(4~{S})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-ylidene]-6,10,15,19-tetramethyl-henicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
SMILES	C1=C(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=CC(=O)C)C)C)C)C)C(CC1O)(C)C)C
Canonical_SMILES	C/C(=CC=CC(=C/C=C/1C(=C[C@H](CC1(C)C)O)C)C)/C=C/C=CC(=CC=CC(=CC=CC(=O)C)C)C
InChI	1/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3
InChI_3D	1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+/t32-/m1/s1
AuxInfo	1/0/N:30,29,31,28,27,32,33,34,7,6,9,8,10,12,11,17,16,14,13,18,15,5,4,1,24,21,20,22,19,2,23,25,3,26,35,36/E:(7,8)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;;s6;;;;w6;w7;w8;w9;w10;s8;s9;s10;w5s13;s11w16;s12w17;s14w18;s15;;s1s24;s3s24;s2;s19;s20;s21;s22;s23;s26;s26;d23;s25;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;/rC:;.8675,-.4975,0;1.735,0,0;3.2493,-.8772,0;3.2478,-1.8772,0;4.9726,-6.8797,0;4.9712,-7.8797,0;4.977,-3.8797,0;4.9668,-10.8797,0;4.9625,-13.8797,0;5.8394,-6.381,0;4.1044,-8.3784,0;4.1117,-3.3785,0;5.8321,-11.381,0;4.0957,-14.3784,0;4.9755,-4.8797,0;4.9683,-9.8797,0;4.9639,-12.8797,0;4.1131,-2.3785,0;5.8408,-5.381,0;4.103,-9.3784,0;5.8307,-12.381,0;4.0943,-15.3784,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.2475,0;4.9799,-1.8797,0;6.7076,-4.8822,0;3.2362,-9.8772,0;6.696,-12.8822,0;3.2275,-15.8772,0;2.34,2.6473,0;2.7195,.8296,0;4.9596,-15.8797,0;-.9845,.8296,0;-.4326,-.2506,0;3.6826,-.6278,0;2.8144,-2.1266,0;4.54,-6.6291,0;5.4038,-8.1303,0;5.4103,-3.6303,0;4.5334,-11.1291,0;5.3951,-14.1303,0;6.272,-6.6316,0;3.6718,-8.1278,0;3.6783,-3.6278,0;6.2655,-11.1316,0;3.6631,-14.1278,0;4.5421,-5.1291,0;5.4016,-9.6303,0;4.5313,-12.6291,0;.5454,1.8953,0;1.1896,1.8953,0;-.1729,1.4744,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;5.2292,-2.3131,0;4.7305,-1.4463,0;5.4132,-1.6303,0;6.9569,-5.3156,0;6.4582,-4.4488,0;7.1409,-4.6328,0;2.9868,-9.4438,0;3.4856,-10.3106,0;2.8028,-10.1266,0;6.4453,-13.3149,0;6.9466,-12.4496,0;7.1286,-13.1328,0;3.4769,-16.3106,0;2.9781,-15.4438,0;2.7941,-16.1266,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;-1.3066,1.212,0;
Duplicates	ChEBI180757_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180757_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180757_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180757_s0.sdf