CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34236_s0 (10789)

Formula C₂₄H₂₄

MW 312.45

InChIKey VTFWGFWAVPVIAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 8.28

logP 6.5065

PSA 0

MR 104.735

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.38444

PM7_Total_Energy_ev -3271.01092

PM7_Electronic_Energy_ev -26970.88286

PM7_Dipole_Debye 0.40011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 362.3

PM7_COSMO_Volue_cubic_ang 431.29

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 9.342

PM7_Global_Hardness_ev 4.671

PM7_Global_Softness_ev 0.21408691928923143

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.16775

PM7_Electrophilicity_ev 2.2956712695354313

OPENEYE_Name [(3~{S})-3,5-diphenylhex-5-enyl]benzene

SMILES c1ccc(cc1)C(=C)CC(c2ccccc2)CCc3ccccc3

Canonical_SMILES C=C(c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1

InChI 1/C24H24/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h2-16,24H,1,17-19H2

InChI_3D 1S/C24H24/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h2-16,24H,1,17-19H2/t24-/m0/s1

AuxInfo 1/0/N:19,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,21,23,22,20,17,16,18,24/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16d19;s17;s20;s21;s18s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s21;s21;s22;s22;s23;s23;s24;/rC:;-6.0712,6.5156,0;.1481,7.267,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,7.0181,0;-6.0741,5.5156,0;.6507,6.4024,0;-.8519,7.2699,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,6.5155,0;-5.2036,5.013,0;.1481,5.5319,0;-1.3545,6.3994,0;0,2.0104,0;-4.3301,5.5104,0;-.8571,5.5259,0;.866,3.5104,0;0,3.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;0,-.5,0;-6.5042,6.7656,0;.3981,7.7,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,7.5181,0;-6.5075,5.2662,0;1.1507,6.4031,0;-1.1012,7.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,6.7668,0;-5.205,4.513,0;.3994,5.0996,0;-1.8545,6.4009,0;.866,4.0104,0;1.299,3.2604,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-1.116,3.0774,0;-.616,3.9434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.9821,3.5774,0;

Duplicates ChEBI34236_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34236_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34236_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34236_s0.sdf

Formula	C₂₄H₂₄
MW	312.45
InChIKey	VTFWGFWAVPVIAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	8.28
logP	6.5065
PSA	0
MR	104.735
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.38444
PM7_Total_Energy_ev	-3271.01092
PM7_Electronic_Energy_ev	-26970.88286
PM7_Dipole_Debye	0.40011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	362.3
PM7_COSMO_Volue_cubic_ang	431.29
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	9.342
PM7_Global_Hardness_ev	4.671
PM7_Global_Softness_ev	0.21408691928923143
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.16775
PM7_Electrophilicity_ev	2.2956712695354313
OPENEYE_Name	[(3~{S})-3,5-diphenylhex-5-enyl]benzene
SMILES	c1ccc(cc1)C(=C)CC(c2ccccc2)CCc3ccccc3
Canonical_SMILES	C=C(c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1
InChI	1/C24H24/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h2-16,24H,1,17-19H2
InChI_3D	1S/C24H24/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h2-16,24H,1,17-19H2/t24-/m0/s1
AuxInfo	1/0/N:19,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,21,23,22,20,17,16,18,24/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16d19;s17;s20;s21;s18s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s21;s21;s22;s22;s23;s23;s24;/rC:;-6.0712,6.5156,0;.1481,7.267,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,7.0181,0;-6.0741,5.5156,0;.6507,6.4024,0;-.8519,7.2699,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,6.5155,0;-5.2036,5.013,0;.1481,5.5319,0;-1.3545,6.3994,0;0,2.0104,0;-4.3301,5.5104,0;-.8571,5.5259,0;.866,3.5104,0;0,3.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;0,-.5,0;-6.5042,6.7656,0;.3981,7.7,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,7.5181,0;-6.5075,5.2662,0;1.1507,6.4031,0;-1.1012,7.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,6.7668,0;-5.205,4.513,0;.3994,5.0996,0;-1.8545,6.4009,0;.866,4.0104,0;1.299,3.2604,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-1.116,3.0774,0;-.616,3.9434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.9821,3.5774,0;
Duplicates	ChEBI34236_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34236_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34236_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34236_s0.sdf