CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186213_s0_p7 (100763)

Formula C₁₄H₁₆ClN₂

MW 247.75

InChIKey FNBHBFPBGUXPRF-RATOQEIINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.4989

PSA 40.53

MR 72.2791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.72339

PM7_Total_Energy_ev -2567.97019

PM7_Electronic_Energy_ev -17253.67817

PM7_Dipole_Debye 19.28459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.961

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 279.01

PM7_COSMO_Volue_cubic_ang 305

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 11.961

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -7.81

PM7_Electronigativity_ev 7.81

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 7.347157311491207

OPENEYE_Name [(3~{R})-3-(4-chlorophenyl)-3-(2-pyridyl)propyl]ammonium

SMILES c1ccnc(c1)C(c2ccc(cc2)Cl)CC[NH3+]

Canonical_SMILES [NH3+]CC[C@@H](c1ccccn1)c1ccc(cc1)Cl

InChI 1/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/p+1/fC14H16ClN2/h16H/q+1

InChI_3D 1S/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,7,3,4,5,6,12,13,8,9,10,14,11,17,16,15/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s12;s9s11s12;d8s11;s13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8038,2.6189,0;1.6713,3.1164,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;-.1911,4.3539,0;.6764,4.8514,0;-.0061,5.0364,0;

Duplicates ChEBI186213_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p7.sdf

Formula	C₁₄H₁₆ClN₂
MW	247.75
InChIKey	FNBHBFPBGUXPRF-RATOQEIINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.4989
PSA	40.53
MR	72.2791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.72339
PM7_Total_Energy_ev	-2567.97019
PM7_Electronic_Energy_ev	-17253.67817
PM7_Dipole_Debye	19.28459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.961
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	279.01
PM7_COSMO_Volue_cubic_ang	305
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	11.961
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-7.81
PM7_Electronigativity_ev	7.81
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	7.347157311491207
OPENEYE_Name	[(3~{R})-3-(4-chlorophenyl)-3-(2-pyridyl)propyl]ammonium
SMILES	c1ccnc(c1)C(c2ccc(cc2)Cl)CC[NH3+]
Canonical_SMILES	[NH3+]CC[C@@H](c1ccccn1)c1ccc(cc1)Cl
InChI	1/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/p+1/fC14H16ClN2/h16H/q+1
InChI_3D	1S/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,7,3,4,5,6,12,13,8,9,10,14,11,17,16,15/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s12;s9s11s12;d8s11;s13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8038,2.6189,0;1.6713,3.1164,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;-.1911,4.3539,0;.6764,4.8514,0;-.0061,5.0364,0;
Duplicates	ChEBI186213_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p7.sdf