CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188823 (103106)

Formula C₁₅H₁₇ClO

MW 248.75

InChIKey TVBOZEHOALRCHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.3469

PSA 17.07

MR 70.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.07605

PM7_Total_Energy_ev -2634.1152

PM7_Electronic_Energy_ev -17605.82811

PM7_Dipole_Debye 1.7714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 271.22

PM7_COSMO_Volue_cubic_ang 305.85

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.6179110350727117

OPENEYE_Name 7-(4-chlorophenyl)spiro[3.5]nonan-3-one

SMILES c1cc(ccc1C2CCC3(C(=O)CC3)CC2)Cl

Canonical_SMILES O=C1CC[C@@]21CC[C@H](CC2)c1ccc(cc1)Cl

InChI 1/C15H17ClO/c16-13-3-1-11(2-4-13)12-5-8-15(9-6-12)10-7-14(15)17/h1-4,12H,5-10H2

InChI_3D 1S/C15H17ClO/c16-13-3-1-11(2-4-13)12-5-8-15(9-6-12)10-7-14(15)17/h1-4,12H,5-10H2/t12-,15-

AuxInfo 1/0/N:1,2,3,4,10,11,8,12,13,9,5,14,6,7,15,17,16/E:(1,2)(3,4)(5,6)(8,9)/rA:34nCCCCCCCCCCCCCCCOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;;s10;s11;s5s10s11;s7s9s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-1.1587,-2.1122,0;-2.2773,-.7859,0;-1.9271,-2.7603,0;-3.0457,-1.434,0;-1.3377,-1.1283,0;-2.8745,-2.4245,0;2.7223,-.711,0;3.4332,0,0;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;1.5112,.8716,0;;2.0111,0,0;2.7224,-1.711,0;-3.6389,-3.0692,0;-.6882,-2.2813,0;-2.3647,-.2936,0;-1.8375,-3.2522,0;-3.5155,-1.2628,0;3.7868,.3535,0;3.7868,-.3536,0;2.3688,1.0647,0;3.0759,1.0646,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-.3831,.3213,0;

Duplicates ChEBI188823

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188823.sdf

Formula	C₁₅H₁₇ClO
MW	248.75
InChIKey	TVBOZEHOALRCHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.3469
PSA	17.07
MR	70.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.07605
PM7_Total_Energy_ev	-2634.1152
PM7_Electronic_Energy_ev	-17605.82811
PM7_Dipole_Debye	1.7714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	271.22
PM7_COSMO_Volue_cubic_ang	305.85
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.6179110350727117
OPENEYE_Name	7-(4-chlorophenyl)spiro[3.5]nonan-3-one
SMILES	c1cc(ccc1C2CCC3(C(=O)CC3)CC2)Cl
Canonical_SMILES	O=C1CC[C@@]21CC[C@H](CC2)c1ccc(cc1)Cl
InChI	1/C15H17ClO/c16-13-3-1-11(2-4-13)12-5-8-15(9-6-12)10-7-14(15)17/h1-4,12H,5-10H2
InChI_3D	1S/C15H17ClO/c16-13-3-1-11(2-4-13)12-5-8-15(9-6-12)10-7-14(15)17/h1-4,12H,5-10H2/t12-,15-
AuxInfo	1/0/N:1,2,3,4,10,11,8,12,13,9,5,14,6,7,15,17,16/E:(1,2)(3,4)(5,6)(8,9)/rA:34nCCCCCCCCCCCCCCCOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;;s10;s11;s5s10s11;s7s9s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-1.1587,-2.1122,0;-2.2773,-.7859,0;-1.9271,-2.7603,0;-3.0457,-1.434,0;-1.3377,-1.1283,0;-2.8745,-2.4245,0;2.7223,-.711,0;3.4332,0,0;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;1.5112,.8716,0;;2.0111,0,0;2.7224,-1.711,0;-3.6389,-3.0692,0;-.6882,-2.2813,0;-2.3647,-.2936,0;-1.8375,-3.2522,0;-3.5155,-1.2628,0;3.7868,.3535,0;3.7868,-.3536,0;2.3688,1.0647,0;3.0759,1.0646,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-.3831,.3213,0;
Duplicates	ChEBI188823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188823.sdf