CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101677_p0 (1799)

Formula C₂₃H₂₇ClN₂

MW 366.93

InChIKey FFTBFFQGRSXUAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.1682

PSA 15.6

MR 115.402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.48705

PM7_Total_Energy_ev -3828.07586

PM7_Electronic_Energy_ev -33501.23947

PM7_Dipole_Debye 4.75364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 391.79

PM7_COSMO_Volue_cubic_ang 464.4

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.638718166436897

OPENEYE_Name (~{E})-~{N}-[(1~{S},2~{R},5~{R},11~{a}~{S})-2-isopropyl-2,3,4,6,11,11~{a}-hexahydro-1~{H}-benzo[g]quinolizin-1-yl]-1-(4-chlorophenyl)methanimine

SMILES c1ccc2c(c1)CC3C(C(CCN3C2)C(C)C)N=Cc4ccc(cc4)Cl

Canonical_SMILES CC([C@H]1CCN2[C@H]([C@H]1/N=C/c1ccc(cc1)Cl)Cc1c(C2)cccc1)C

InChI 1/C23H27ClN2/c1-16(2)21-11-12-26-15-19-6-4-3-5-18(19)13-22(26)23(21)25-14-17-7-9-20(24)10-8-17/h3-10,14,16,21-23H,11-13,15H2,1-2H3

InChI_3D 1S/C23H27ClN2/c1-16(2)21-11-12-26-15-19-6-4-3-5-18(19)13-22(26)23(21)25-14-17-7-9-20(24)10-8-17/h3-10,14,16,21-23H,11-13,15H2,1-2H3/b25-14+/t21-,22+,23+/m1/s1

AuxInfo 1/0/N:21,22,1,2,5,6,3,4,7,8,16,17,14,13,15,23,9,10,11,12,18,20,19,26,24,25/E:(1,2)(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s10;s11;;s16;s16;s18;s14s19;;;s18s21s22;w13s19;s15s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:0,1.0056,0;;3.2492,5.4968,0;1.9233,4.3778,0;.8679,1.5134,0;.8679,-.4978,0;2.6009,6.265,0;1.275,5.146,0;2.9071,4.5571,0;1.7358,1.0056,0;1.7371,0,0;1.6105,6.0935,0;3.5521,3.7929,0;2.6012,1.5123,0;2.6038,-.4989,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;3.4735,1.0078,0;6.7549,2.3093,0;6.1585,3.5916,0;5.8156,2.6523,0;3.2128,2.8522,0;3.4738,-.0003,0;.9655,6.8577,0;-.4337,1.2543,0;-.4327,-.2506,0;3.7415,5.5843,0;1.7543,3.9072,0;.8679,2.0134,0;.8677,-.9978,0;2.7719,6.7348,0;.7831,5.0563,0;4.0443,3.8812,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;5.7082,.0869,0;5.3861,-.4698,0;4.663,-.8848,0;4.0206,-.8841,0;5.7078,.9214,0;4.6627,1.8981,0;3.9072,.759,0;6.9264,2.779,0;7.2246,2.1379,0;6.5834,1.8396,0;5.6888,3.7631,0;6.33,4.0613,0;6.6282,3.4202,0;5.3459,2.8237,0;

Duplicates CHEMBL101677_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101677_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101677_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101677_p0.sdf

Formula	C₂₃H₂₇ClN₂
MW	366.93
InChIKey	FFTBFFQGRSXUAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.1682
PSA	15.6
MR	115.402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.48705
PM7_Total_Energy_ev	-3828.07586
PM7_Electronic_Energy_ev	-33501.23947
PM7_Dipole_Debye	4.75364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	391.79
PM7_COSMO_Volue_cubic_ang	464.4
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.638718166436897
OPENEYE_Name	(~{E})-~{N}-[(1~{S},2~{R},5~{R},11~{a}~{S})-2-isopropyl-2,3,4,6,11,11~{a}-hexahydro-1~{H}-benzo[g]quinolizin-1-yl]-1-(4-chlorophenyl)methanimine
SMILES	c1ccc2c(c1)CC3C(C(CCN3C2)C(C)C)N=Cc4ccc(cc4)Cl
Canonical_SMILES	CC([C@H]1CCN2[C@H]([C@H]1/N=C/c1ccc(cc1)Cl)Cc1c(C2)cccc1)C
InChI	1/C23H27ClN2/c1-16(2)21-11-12-26-15-19-6-4-3-5-18(19)13-22(26)23(21)25-14-17-7-9-20(24)10-8-17/h3-10,14,16,21-23H,11-13,15H2,1-2H3
InChI_3D	1S/C23H27ClN2/c1-16(2)21-11-12-26-15-19-6-4-3-5-18(19)13-22(26)23(21)25-14-17-7-9-20(24)10-8-17/h3-10,14,16,21-23H,11-13,15H2,1-2H3/b25-14+/t21-,22+,23+/m1/s1
AuxInfo	1/0/N:21,22,1,2,5,6,3,4,7,8,16,17,14,13,15,23,9,10,11,12,18,20,19,26,24,25/E:(1,2)(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s10;s11;;s16;s16;s18;s14s19;;;s18s21s22;w13s19;s15s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:0,1.0056,0;;3.2492,5.4968,0;1.9233,4.3778,0;.8679,1.5134,0;.8679,-.4978,0;2.6009,6.265,0;1.275,5.146,0;2.9071,4.5571,0;1.7358,1.0056,0;1.7371,0,0;1.6105,6.0935,0;3.5521,3.7929,0;2.6012,1.5123,0;2.6038,-.4989,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;3.4735,1.0078,0;6.7549,2.3093,0;6.1585,3.5916,0;5.8156,2.6523,0;3.2128,2.8522,0;3.4738,-.0003,0;.9655,6.8577,0;-.4337,1.2543,0;-.4327,-.2506,0;3.7415,5.5843,0;1.7543,3.9072,0;.8679,2.0134,0;.8677,-.9978,0;2.7719,6.7348,0;.7831,5.0563,0;4.0443,3.8812,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;5.7082,.0869,0;5.3861,-.4698,0;4.663,-.8848,0;4.0206,-.8841,0;5.7078,.9214,0;4.6627,1.8981,0;3.9072,.759,0;6.9264,2.779,0;7.2246,2.1379,0;6.5834,1.8396,0;5.6888,3.7631,0;6.33,4.0613,0;6.6282,3.4202,0;5.3459,2.8237,0;
Duplicates	CHEMBL101677_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101677_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101677_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101677_p0.sdf