CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188818_s0 (103102)

Formula C₂₅H₂₂

MW 322.45

InChIKey RLUUIUYWPBXBTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

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 8.07

logP 6.4351

PSA 0

MR 107.691

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.98213

PM7_Total_Energy_ev -3367.00178

PM7_Electronic_Energy_ev -29253.94038

PM7_Dipole_Debye 1.68951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 341.29

PM7_COSMO_Volue_cubic_ang 408.95

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 2.810930908492429

OPENEYE_Name 9-[(2~{R})-2,4,7-trimethylindan-1-ylidene]fluorene

SMILES c1ccc2c(c1)-c3ccccc3C2=C4c5c(c(ccc5C)C)CC4C

Canonical_SMILES C[C@@H]1Cc2c(C1=C1c3ccccc3c3c1cccc3)c(C)ccc2C

InChI 1/C25H22/c1-15-12-13-16(2)23-22(15)14-17(3)24(23)25-20-10-6-4-8-18(20)19-9-5-7-11-21(19)25/h4-13,17H,14H2,1-3H3

InChI_3D 1S/C25H22/c1-15-12-13-16(2)23-22(15)14-17(3)24(23)25-20-10-6-4-8-18(20)19-9-5-7-11-21(19)25/h4-13,17H,14H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:24,23,25,1,2,3,4,5,6,7,8,10,9,21,18,17,22,11,12,13,14,16,15,20,19/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;d6s11;d7s11;d8s12;;s15;s9d15;s10d16;s13s14;s15d19;s16;s20s21;s17;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;-.0028,3.9982,0;.3067,4.9552,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;1.6486,3.4629,0;1.9585,4.4211,0;.6699,3.2574,0;1.2888,5.1714,0;2.4666,1.122,0;2.4642,2.872,0;2.9655,4.4224,0;3.2782,3.4651,0;.3617,2.3061,0;1.5965,6.1229,0;4.8758,4.1793,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;-.4916,3.8929,0;-.0295,5.3253,0;2.9126,4.9196,0;3.4544,4.527,0;3.5288,3.0325,0;.8374,2.152,0;-.1139,2.4602,0;.2076,1.8304,0;1.1207,6.2768,0;2.0722,5.9691,0;1.7503,6.5987,0;4.6717,4.6358,0;5.0798,3.7229,0;5.3323,4.3834,0;

Duplicates ChEBI188818_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188818_s0.sdf

Formula	C₂₅H₂₂
MW	322.45
InChIKey	RLUUIUYWPBXBTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
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	8.07
logP	6.4351
PSA	0
MR	107.691
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.98213
PM7_Total_Energy_ev	-3367.00178
PM7_Electronic_Energy_ev	-29253.94038
PM7_Dipole_Debye	1.68951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	341.29
PM7_COSMO_Volue_cubic_ang	408.95
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	2.810930908492429
OPENEYE_Name	9-[(2~{R})-2,4,7-trimethylindan-1-ylidene]fluorene
SMILES	c1ccc2c(c1)-c3ccccc3C2=C4c5c(c(ccc5C)C)CC4C
Canonical_SMILES	C[C@@H]1Cc2c(C1=C1c3ccccc3c3c1cccc3)c(C)ccc2C
InChI	1/C25H22/c1-15-12-13-16(2)23-22(15)14-17(3)24(23)25-20-10-6-4-8-18(20)19-9-5-7-11-21(19)25/h4-13,17H,14H2,1-3H3
InChI_3D	1S/C25H22/c1-15-12-13-16(2)23-22(15)14-17(3)24(23)25-20-10-6-4-8-18(20)19-9-5-7-11-21(19)25/h4-13,17H,14H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:24,23,25,1,2,3,4,5,6,7,8,10,9,21,18,17,22,11,12,13,14,16,15,20,19/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;d6s11;d7s11;d8s12;;s15;s9d15;s10d16;s13s14;s15d19;s16;s20s21;s17;s18;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;-.0028,3.9982,0;.3067,4.9552,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;1.6486,3.4629,0;1.9585,4.4211,0;.6699,3.2574,0;1.2888,5.1714,0;2.4666,1.122,0;2.4642,2.872,0;2.9655,4.4224,0;3.2782,3.4651,0;.3617,2.3061,0;1.5965,6.1229,0;4.8758,4.1793,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;-.4916,3.8929,0;-.0295,5.3253,0;2.9126,4.9196,0;3.4544,4.527,0;3.5288,3.0325,0;.8374,2.152,0;-.1139,2.4602,0;.2076,1.8304,0;1.1207,6.2768,0;2.0722,5.9691,0;1.7503,6.5987,0;4.6717,4.6358,0;5.0798,3.7229,0;5.3323,4.3834,0;
Duplicates	ChEBI188818_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188818_s0.sdf