CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183689_s0 (98472)

Formula C₁₉H₁₆ClNO

MW 309.79

InChIKey NRTPWWLOZYKDOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.2136

PSA 33.12

MR 89.0388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.9642

PM7_Total_Energy_ev -3297.26458

PM7_Electronic_Energy_ev -24632.47909

PM7_Dipole_Debye 2.87281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 313.55

PM7_COSMO_Volue_cubic_ang 375.83

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 2.9368244680851063

OPENEYE_Name (1~{R})-1-(4-chlorophenyl)-1-phenyl-2-(3-pyridyl)ethanol

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)(Cc3cccnc3)O

Canonical_SMILES Clc1ccc(cc1)[C@](c1ccccc1)(Cc1cccnc1)O

InChI 1/C19H16ClNO/c20-18-10-8-17(9-11-18)19(22,16-6-2-1-3-7-16)13-15-5-4-12-21-14-15/h1-12,14,22H,13H2

InChI_3D 1S/C19H16ClNO/c20-18-10-8-17(9-11-18)19(22,16-6-2-1-3-7-16)13-15-5-4-12-21-14-15/h1-12,14,22H,13H2/t19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9,10,11,12,18,13,16,14,15,17,19,22,20,21/E:(2,3)(6,7)(8,9)(10,11)/rA:38cCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9;s7d13;s10d11;s16;s14s15s18;d12s13;s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s21;/rC:.7132,-3.7589,0;.2119,-2.8936,0;1.7132,-3.7632,0;-.8675,.4975,0;.7158,-2.0238,0;2.2171,-2.8934,0;;2.974,1.8746,0;4.4753,1.0049,0;3.4779,2.7444,0;4.9792,1.8747,0;-.8675,1.5027,0;.8675,1.5027,0;1.7209,-2.0193,0;3.4753,1.0093,0;.8675,.4975,0;4.483,2.7489,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;4.9843,3.6142,0;.4625,-4.1915,0;-.2881,-2.8936,0;1.9619,-4.197,0;-1.3001,.2469,0;.4651,-1.5911,0;2.7171,-2.8956,0;0,-.5,0;2.474,1.8746,0;4.7241,.5712,0;3.2272,3.177,0;5.4792,1.8725,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.8968,-.7569,0;

Duplicates ChEBI183689_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183689_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183689_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183689_s0.sdf

Formula	C₁₉H₁₆ClNO
MW	309.79
InChIKey	NRTPWWLOZYKDOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.2136
PSA	33.12
MR	89.0388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.9642
PM7_Total_Energy_ev	-3297.26458
PM7_Electronic_Energy_ev	-24632.47909
PM7_Dipole_Debye	2.87281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	313.55
PM7_COSMO_Volue_cubic_ang	375.83
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	2.9368244680851063
OPENEYE_Name	(1~{R})-1-(4-chlorophenyl)-1-phenyl-2-(3-pyridyl)ethanol
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)(Cc3cccnc3)O
Canonical_SMILES	Clc1ccc(cc1)[C@](c1ccccc1)(Cc1cccnc1)O
InChI	1/C19H16ClNO/c20-18-10-8-17(9-11-18)19(22,16-6-2-1-3-7-16)13-15-5-4-12-21-14-15/h1-12,14,22H,13H2
InChI_3D	1S/C19H16ClNO/c20-18-10-8-17(9-11-18)19(22,16-6-2-1-3-7-16)13-15-5-4-12-21-14-15/h1-12,14,22H,13H2/t19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9,10,11,12,18,13,16,14,15,17,19,22,20,21/E:(2,3)(6,7)(8,9)(10,11)/rA:38cCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9;s7d13;s10d11;s16;s14s15s18;d12s13;s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s21;/rC:.7132,-3.7589,0;.2119,-2.8936,0;1.7132,-3.7632,0;-.8675,.4975,0;.7158,-2.0238,0;2.2171,-2.8934,0;;2.974,1.8746,0;4.4753,1.0049,0;3.4779,2.7444,0;4.9792,1.8747,0;-.8675,1.5027,0;.8675,1.5027,0;1.7209,-2.0193,0;3.4753,1.0093,0;.8675,.4975,0;4.483,2.7489,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;4.9843,3.6142,0;.4625,-4.1915,0;-.2881,-2.8936,0;1.9619,-4.197,0;-1.3001,.2469,0;.4651,-1.5911,0;2.7171,-2.8956,0;0,-.5,0;2.474,1.8746,0;4.7241,.5712,0;3.2272,3.177,0;5.4792,1.8725,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.8968,-.7569,0;
Duplicates	ChEBI183689_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183689_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183689_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183689_s0.sdf