CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187666_p7 (2529588)

Formula C₁₈H₁₈ClN₂O₃

MW 345.8

InChIKey IGLDNFBMHLMBSP-XJZJUQAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.3796

PSA 64.17

MR 99.4371

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.26591

PM7_Total_Energy_ev -3971.55498

PM7_Electronic_Energy_ev -31253.01473

PM7_Dipole_Debye 8.13362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.015

PM7_LUMO_Energy_ev -4.421

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 388.01

PM7_Electron_Affinity_ev 4.421

PM7_Ionization_Energy_ev 12.015

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -8.218

PM7_Electronigativity_ev 8.218

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 8.893274163813537

OPENEYE_Name (1~{R})-5'-chloro-6,7-dimethoxy-spiro[3,4-dihydro-2~{H}-isoquinolin-2-ium-1,3'-indoline]-2'-one

SMILES c1cc(cc2c1NC(=O)C23c4cc(c(cc4CC[NH2+]3)OC)OC)Cl

Canonical_SMILES COc1cc2c(cc1OC)CC[NH2+][C@@]12C(=O)Nc2c1cc(Cl)cc2

InChI 1/C18H17ClN2O3/c1-23-15-7-10-5-6-20-18(12(10)9-16(15)24-2)13-8-11(19)3-4-14(13)21-17(18)22/h3-4,7-9,20H,5-6H2,1-2H3,(H,21,22)/p+1/fC18H18ClN2O3/h20-21H/q+1

InChI_3D 1S/C18H17ClN2O3/c1-23-15-7-10-5-6-20-18(12(10)9-16(15)24-2)13-8-11(19)3-4-14(13)21-17(18)22/h3-4,7-9,20H,5-6H2,1-2H3,(H,21,22)/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,18,2,1,14,15,3,5,4,6,12,7,8,9,10,11,13,16,24,20,19,21,22,23/F:m/rA:42cCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s5;s1d8;s3;s4d10;s2d5;;s6;s14;s7s8s13;;;s9s13;s15s16;d13;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;-.5,.866,0;2.8055,3.2835,0;1.3192,1.9453,0;1,1.7321,0;3.0134,2.3054,0;2.2702,1.6363,0;1.5,.866,0;1,0,0;1.8544,3.5926,0;1.1113,2.9234,0;0,1.7321,0;2.5827,-.3364,0;3.9644,1.9964,0;4.1723,1.0182,0;2.4781,.6581,0;2.3896,5.2398,0;-.0477,4.2106,0;1.6691,-.7431,0;3.4292,.3491,0;3.4487,-.8364,0;1.6465,4.5707,0;.1602,3.2324,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;3.177,3.6181,0;.9476,1.6107,0;1.25,2.1651,0;4.034,2.4915,0;4.4641,2.0138,0;4.6359,1.2055,0;4.4373,.5942,0;2.7242,4.8683,0;2.0551,5.6114,0;2.7612,5.5744,0;.4414,4.3145,0;-.5368,4.1066,0;-.1517,4.6997,0;1.5652,-1.2322,0;3.8232,.0413,0;3.1945,-.0924,0;

Duplicates CHEMBL5187666_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187666_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187666_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187666_p7.sdf

Formula	C₁₈H₁₈ClN₂O₃
MW	345.8
InChIKey	IGLDNFBMHLMBSP-XJZJUQAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.3796
PSA	64.17
MR	99.4371
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.26591
PM7_Total_Energy_ev	-3971.55498
PM7_Electronic_Energy_ev	-31253.01473
PM7_Dipole_Debye	8.13362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.015
PM7_LUMO_Energy_ev	-4.421
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	388.01
PM7_Electron_Affinity_ev	4.421
PM7_Ionization_Energy_ev	12.015
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-8.218
PM7_Electronigativity_ev	8.218
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	8.893274163813537
OPENEYE_Name	(1~{R})-5'-chloro-6,7-dimethoxy-spiro[3,4-dihydro-2~{H}-isoquinolin-2-ium-1,3'-indoline]-2'-one
SMILES	c1cc(cc2c1NC(=O)C23c4cc(c(cc4CC[NH2+]3)OC)OC)Cl
Canonical_SMILES	COc1cc2c(cc1OC)CC[NH2+][C@@]12C(=O)Nc2c1cc(Cl)cc2
InChI	1/C18H17ClN2O3/c1-23-15-7-10-5-6-20-18(12(10)9-16(15)24-2)13-8-11(19)3-4-14(13)21-17(18)22/h3-4,7-9,20H,5-6H2,1-2H3,(H,21,22)/p+1/fC18H18ClN2O3/h20-21H/q+1
InChI_3D	1S/C18H17ClN2O3/c1-23-15-7-10-5-6-20-18(12(10)9-16(15)24-2)13-8-11(19)3-4-14(13)21-17(18)22/h3-4,7-9,20H,5-6H2,1-2H3,(H,21,22)/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,18,2,1,14,15,3,5,4,6,12,7,8,9,10,11,13,16,24,20,19,21,22,23/F:m/rA:42cCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s5;s1d8;s3;s4d10;s2d5;;s6;s14;s7s8s13;;;s9s13;s15s16;d13;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;-.5,.866,0;2.8055,3.2835,0;1.3192,1.9453,0;1,1.7321,0;3.0134,2.3054,0;2.2702,1.6363,0;1.5,.866,0;1,0,0;1.8544,3.5926,0;1.1113,2.9234,0;0,1.7321,0;2.5827,-.3364,0;3.9644,1.9964,0;4.1723,1.0182,0;2.4781,.6581,0;2.3896,5.2398,0;-.0477,4.2106,0;1.6691,-.7431,0;3.4292,.3491,0;3.4487,-.8364,0;1.6465,4.5707,0;.1602,3.2324,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;3.177,3.6181,0;.9476,1.6107,0;1.25,2.1651,0;4.034,2.4915,0;4.4641,2.0138,0;4.6359,1.2055,0;4.4373,.5942,0;2.7242,4.8683,0;2.0551,5.6114,0;2.7612,5.5744,0;.4414,4.3145,0;-.5368,4.1066,0;-.1517,4.6997,0;1.5652,-1.2322,0;3.8232,.0413,0;3.1945,-.0924,0;
Duplicates	CHEMBL5187666_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187666_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187666_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187666_p7.sdf