CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180972 (96717)

Formula C₁₄H₁₂

MW 180.25

InChIKey GKEUODMJRFDLJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.76

logP 3.5662

PSA 0

MR 59.855

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.43214

PM7_Total_Energy_ev -1881.41627

PM7_Electronic_Energy_ev -11617.80863

PM7_Dipole_Debye 1.0456

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 218.04

PM7_COSMO_Volue_cubic_ang 231.51

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.5041818478906714

OPENEYE_Name 1-methyl-9~{H}-fluorene

SMILES c1ccc2c(c1)-c3cccc(c3C2)C

Canonical_SMILES Cc1cccc2c1Cc1c2cccc1

InChI 1/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3

InChI_3D 1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3

AuxInfo 1/0/N:14,2,1,3,7,6,4,5,13,12,10,8,9,11/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d9;d7s11;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s14;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;2.4666,1.122,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;5.4334,.0738,0;2.1313,1.4929,0;2.8009,1.4938,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;

Duplicates ChEBI180972

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180972.sdf

Formula	C₁₄H₁₂
MW	180.25
InChIKey	GKEUODMJRFDLJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.76
logP	3.5662
PSA	0
MR	59.855
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.43214
PM7_Total_Energy_ev	-1881.41627
PM7_Electronic_Energy_ev	-11617.80863
PM7_Dipole_Debye	1.0456
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	218.04
PM7_COSMO_Volue_cubic_ang	231.51
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.5041818478906714
OPENEYE_Name	1-methyl-9~{H}-fluorene
SMILES	c1ccc2c(c1)-c3cccc(c3C2)C
Canonical_SMILES	Cc1cccc2c1Cc1c2cccc1
InChI	1/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3
InChI_3D	1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3
AuxInfo	1/0/N:14,2,1,3,7,6,4,5,13,12,10,8,9,11/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d9;d7s11;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s14;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;2.4666,1.122,0;4.5871,1.6839,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;5.4334,.0738,0;2.1313,1.4929,0;2.8009,1.4938,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;
Duplicates	ChEBI180972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180972.sdf