CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103662_s0_p7 (3768)

Formula C₂₁H₂₃Cl₂NO

MW 376.32

InChIKey VRJDMOMOIGTKNV-KQJYSWQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

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 5.81

logP 5.5755

PSA 24.67

MR 109.982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.75194

PM7_Total_Energy_ev -3903.36499

PM7_Electronic_Energy_ev -33256.95183

PM7_Dipole_Debye 25.22294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.721

PM7_LUMO_Energy_ev -1.693

PM7_COSMO_Area_square_ang 357.83

PM7_COSMO_Volue_cubic_ang 440.27

PM7_Electron_Affinity_ev 1.693

PM7_Ionization_Energy_ev 6.721

PM7_Energy_Gap_ev 5.028

PM7_Global_Hardness_ev 2.514

PM7_Global_Softness_ev 0.39777247414478917

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -0.6285

PM7_Electrophilicity_ev 3.520057478122514

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

SMILES c1ccc(cc1)C[NH+]2CCC3(c4c(cc(c(c4Cl)[O-])Cl)CC2C3C)C

Canonical_SMILES Clc1cc2C[C@@H]3[N@H+](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/f/h25h,24H

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/p+1/t13-,17+,21+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+O-ClClHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;4.3798,5.1204,0;2.6695,4.8287,0;.514,.889,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.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;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;4.8492,4.9481,0;2.2837,4.5106,0;.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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;

Duplicates CHEMBL103662_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p7.sdf

Formula	C₂₁H₂₃Cl₂NO
MW	376.32
InChIKey	VRJDMOMOIGTKNV-KQJYSWQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
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	5.81
logP	5.5755
PSA	24.67
MR	109.982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.75194
PM7_Total_Energy_ev	-3903.36499
PM7_Electronic_Energy_ev	-33256.95183
PM7_Dipole_Debye	25.22294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.721
PM7_LUMO_Energy_ev	-1.693
PM7_COSMO_Area_square_ang	357.83
PM7_COSMO_Volue_cubic_ang	440.27
PM7_Electron_Affinity_ev	1.693
PM7_Ionization_Energy_ev	6.721
PM7_Energy_Gap_ev	5.028
PM7_Global_Hardness_ev	2.514
PM7_Global_Softness_ev	0.39777247414478917
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-0.6285
PM7_Electrophilicity_ev	3.520057478122514
OPENEYE_Name	(1~{S},9~{S},10~{R},13~{S})-10-benzyl-3,5-dichloro-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-olate
SMILES	c1ccc(cc1)C[NH+]2CCC3(c4c(cc(c(c4Cl)[O-])Cl)CC2C3C)C
Canonical_SMILES	Clc1cc2C[C@@H]3[N@H+](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/f/h25h,24H
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/p+1/t13-,17+,21+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+O-ClClHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;4.3798,5.1204,0;2.6695,4.8287,0;.514,.889,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.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;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;4.8492,4.9481,0;2.2837,4.5106,0;.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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;
Duplicates	CHEMBL103662_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103662_s0_p7.sdf