CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34010 (10599)

Formula C₁₈H₁₈O

MW 250.34

InChIKey CFWDRXXJJXLZOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.8301

PSA 20.23

MR 81.108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.25047

PM7_Total_Energy_ev -2748.94233

PM7_Electronic_Energy_ev -19766.50239

PM7_Dipole_Debye 1.28243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 285.17

PM7_COSMO_Volue_cubic_ang 322.46

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.3273780227596017

OPENEYE_Name 4-[(1~{R})-3-ethyl-1-methyl-1~{H}-inden-2-yl]phenol

SMILES c1ccc2c(c1)C(=C(C2C)c3ccc(cc3)O)CC

Canonical_SMILES CCC1=C(c2ccc(cc2)O)[C@@H](c2c1cccc2)C

InChI 1/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3

InChI_3D 1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:17,16,18,2,1,6,3,4,5,7,8,15,9,12,14,11,10,13,19/E:(8,9)(10,11)/rA:37cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;s9;s10d13;s11s13;s15;;s14s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4979,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;2.2871,2.2304,0;3.3117,-2.2147,0;3.0028,-1.2637,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.5326,1.8024,0;4.5327,-.7979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;3.1268,1.5668,0;1.8304,2.0271,0;2.0838,2.6872,0;2.7439,2.4337,0;3.7873,-2.0603,0;2.8362,-2.3692,0;3.4662,-2.6903,0;3.4783,-1.1092,0;2.5272,-1.4182,0;7.5462,.9355,0;

Duplicates ChEBI34010;ChEBI34015

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34010.sdf

Formula	C₁₈H₁₈O
MW	250.34
InChIKey	CFWDRXXJJXLZOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.8301
PSA	20.23
MR	81.108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.25047
PM7_Total_Energy_ev	-2748.94233
PM7_Electronic_Energy_ev	-19766.50239
PM7_Dipole_Debye	1.28243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	285.17
PM7_COSMO_Volue_cubic_ang	322.46
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.3273780227596017
OPENEYE_Name	4-[(1~{R})-3-ethyl-1-methyl-1~{H}-inden-2-yl]phenol
SMILES	c1ccc2c(c1)C(=C(C2C)c3ccc(cc3)O)CC
Canonical_SMILES	CCC1=C(c2ccc(cc2)O)[C@@H](c2c1cccc2)C
InChI	1/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3
InChI_3D	1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:17,16,18,2,1,6,3,4,5,7,8,15,9,12,14,11,10,13,19/E:(8,9)(10,11)/rA:37cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;s9;s10d13;s11s13;s15;;s14s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4979,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;2.2871,2.2304,0;3.3117,-2.2147,0;3.0028,-1.2637,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.5326,1.8024,0;4.5327,-.7979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;3.1268,1.5668,0;1.8304,2.0271,0;2.0838,2.6872,0;2.7439,2.4337,0;3.7873,-2.0603,0;2.8362,-2.3692,0;3.4662,-2.6903,0;3.4783,-1.1092,0;2.5272,-1.4182,0;7.5462,.9355,0;
Duplicates	ChEBI34010;ChEBI34015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34010.sdf