CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103662_s0_p0 (3767)

Formula C₂₁H₂₃Cl₂NO

MW 376.32

InChIKey VRJDMOMOIGTKNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.3613

PSA 23.47

MR 109.019

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.70817

PM7_Total_Energy_ev -3905.17267

PM7_Electronic_Energy_ev -33130.62032

PM7_Dipole_Debye 3.17711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 354.08

PM7_COSMO_Volue_cubic_ang 435.86

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.6613504822182037

OPENEYE_Name (1~{S},9~{S},10~{R},13~{S})-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

SMILES c1ccc(cc1)CN2CCC3(c4c(cc(c(c4Cl)O)Cl)CC2C3C)C

Canonical_SMILES Clc1cc2C[C@@H]3N(CC[C@](c2c(c1O)Cl)([C@@H]3C)C)Cc1ccccc1

InChI 1/C21H23Cl2NO/c1-13-17-11-15-10-16(22)20(25)19(23)18(15)21(13,2)8-9-24(17)12-14-6-4-3-5-7-14/h3-7,10,13,17,25H,8-9,11-12H2,1-2H3

InChI_3D 1S/C21H23Cl2NO/c1-13-17-11-15-10-16(22)20(25)19(23)18(15)21(13,2)8-9-24(17)12-14-6-4-3-5-7-14/h3-7,10,13,17,25H,8-9,11-12H2,1-2H3/t13-,17+,21+/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,14,15,6,13,21,16,9,7,11,17,8,12,10,18,24,25,22,23/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s7;d4s5;;s6d10;d8s10;s7;;s14;;s13s16;s8s14s16;s16;s18;s9;s15s17s21;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;6.4612,4.1419,0;4.9618,5.015,0;.514,.889,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.5157,-.889,0;;1.5455,-.8888,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;6.7109,3.7087,0;4.4618,5.0183,0;.2637,1.3218,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;

Duplicates CHEMBL103662_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p0.sdf

Formula	C₂₁H₂₃Cl₂NO
MW	376.32
InChIKey	VRJDMOMOIGTKNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.3613
PSA	23.47
MR	109.019
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.70817
PM7_Total_Energy_ev	-3905.17267
PM7_Electronic_Energy_ev	-33130.62032
PM7_Dipole_Debye	3.17711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	354.08
PM7_COSMO_Volue_cubic_ang	435.86
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.6613504822182037
OPENEYE_Name	(1~{S},9~{S},10~{R},13~{S})-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol
SMILES	c1ccc(cc1)CN2CCC3(c4c(cc(c(c4Cl)O)Cl)CC2C3C)C
Canonical_SMILES	Clc1cc2C[C@@H]3N(CC[C@](c2c(c1O)Cl)([C@@H]3C)C)Cc1ccccc1
InChI	1/C21H23Cl2NO/c1-13-17-11-15-10-16(22)20(25)19(23)18(15)21(13,2)8-9-24(17)12-14-6-4-3-5-7-14/h3-7,10,13,17,25H,8-9,11-12H2,1-2H3
InChI_3D	1S/C21H23Cl2NO/c1-13-17-11-15-10-16(22)20(25)19(23)18(15)21(13,2)8-9-24(17)12-14-6-4-3-5-7-14/h3-7,10,13,17,25H,8-9,11-12H2,1-2H3/t13-,17+,21+/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,14,15,6,13,21,16,9,7,11,17,8,12,10,18,24,25,22,23/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s7;d4s5;;s6d10;d8s10;s7;;s14;;s13s16;s8s14s16;s16;s18;s9;s15s17s21;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;6.4612,4.1419,0;4.9618,5.015,0;.514,.889,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.5157,-.889,0;;1.5455,-.8888,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;6.7109,3.7087,0;4.4618,5.0183,0;.2637,1.3218,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;
Duplicates	CHEMBL103662_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p0.sdf