CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101258_p0 (1337)

Formula C₁₅H₁₇ClN₂

MW 260.77

InChIKey RMEYLNUCIQICJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.8682

PSA 19.03

MR 82.1317

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.71826

PM7_Total_Energy_ev -2710.43312

PM7_Electronic_Energy_ev -18841.75057

PM7_Dipole_Debye 5.63564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 289.25

PM7_COSMO_Volue_cubic_ang 316.02

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.491758793813147

OPENEYE_Name 5-chloro-3-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2C3=CCCN(C3)CC)Cl

Canonical_SMILES CCN1CC(=CCC1)c1c[nH]c2c1cc(Cl)cc2

InChI 1/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3

InChI_3D 1S/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3

AuxInfo 1/0/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,18,16,17/rA:35cCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s4s7;s12s13s15;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;6.2562,-2.8474,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;6.3609,-2.3585,0;6.1515,-3.3363,0;6.7451,-2.9521,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;

Duplicates CHEMBL101258_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p0.sdf

Formula	C₁₅H₁₇ClN₂
MW	260.77
InChIKey	RMEYLNUCIQICJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.8682
PSA	19.03
MR	82.1317
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.71826
PM7_Total_Energy_ev	-2710.43312
PM7_Electronic_Energy_ev	-18841.75057
PM7_Dipole_Debye	5.63564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	289.25
PM7_COSMO_Volue_cubic_ang	316.02
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.491758793813147
OPENEYE_Name	5-chloro-3-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)CC)Cl
Canonical_SMILES	CCN1CC(=CCC1)c1c[nH]c2c1cc(Cl)cc2
InChI	1/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3
InChI_3D	1S/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3
AuxInfo	1/0/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,18,16,17/rA:35cCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s4s7;s12s13s15;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;6.2562,-2.8474,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;6.3609,-2.3585,0;6.1515,-3.3363,0;6.7451,-2.9521,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;
Duplicates	CHEMBL101258_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p0.sdf