CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107736_p7 (8277)

Formula C₂₂H₂₄ClN₂O₃

MW 399.9

InChIKey UBIRDMBMHCMKGV-IUSKXCNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.0186

PSA 44.9

MR 115.356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.18459

PM7_Total_Energy_ev -4543.02399

PM7_Electronic_Energy_ev -37391.61296

PM7_Dipole_Debye 22.36207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev -4.399

PM7_COSMO_Area_square_ang 403.63

PM7_COSMO_Volue_cubic_ang 470.25

PM7_Electron_Affinity_ev 4.399

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 6.462

PM7_Global_Hardness_ev 3.231

PM7_Global_Softness_ev 0.3095017022593624

PM7_Chemical_Potential_ev -7.63

PM7_Electronigativity_ev 7.63

PM7_Back_Donation_Energy_ev -0.80775

PM7_Electrophilicity_ev 9.009114825131538

OPENEYE_Name [2-chloro-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone

SMILES c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)Cl)C(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1c(Cl)n(c2c1cccc2)CC[NH+]1CCOCC1

InChI 1/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3/p+1/fC22H24ClN2O3/h24H/q+1

InChI_3D 1S/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,3,6,4,5,7,8,22,21,16,17,18,19,10,13,9,12,11,15,14,28,24,23,25,27,26/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;;s16;s17;;;s21;s12s14s21;s16s17s22;d15;s18s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;8.3283,-1.5104,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;7.6591,-2.2535,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;

Duplicates CHEMBL107736_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p7.sdf

Formula	C₂₂H₂₄ClN₂O₃
MW	399.9
InChIKey	UBIRDMBMHCMKGV-IUSKXCNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.0186
PSA	44.9
MR	115.356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.18459
PM7_Total_Energy_ev	-4543.02399
PM7_Electronic_Energy_ev	-37391.61296
PM7_Dipole_Debye	22.36207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	-4.399
PM7_COSMO_Area_square_ang	403.63
PM7_COSMO_Volue_cubic_ang	470.25
PM7_Electron_Affinity_ev	4.399
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	6.462
PM7_Global_Hardness_ev	3.231
PM7_Global_Softness_ev	0.3095017022593624
PM7_Chemical_Potential_ev	-7.63
PM7_Electronigativity_ev	7.63
PM7_Back_Donation_Energy_ev	-0.80775
PM7_Electrophilicity_ev	9.009114825131538
OPENEYE_Name	[2-chloro-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)Cl)C(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1c(Cl)n(c2c1cccc2)CC[NH+]1CCOCC1
InChI	1/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3/p+1/fC22H24ClN2O3/h24H/q+1
InChI_3D	1S/C22H23ClN2O3/c1-27-17-8-6-16(7-9-17)21(26)20-18-4-2-3-5-19(18)25(22(20)23)11-10-24-12-14-28-15-13-24/h2-9H,10-15H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,3,6,4,5,7,8,22,21,16,17,18,19,10,13,9,12,11,15,14,28,24,23,25,27,26/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10s11;;;s16;s17;;;s21;s12s14s21;s16s17s22;d15;s18s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;2.6938,-.3125,0;1.736,1.0058,0;6.681,-2.0456,0;3.2858,.5023,0;3.0028,-1.2636,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;8.3283,-1.5104,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;7.6591,-2.2535,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;7.9567,-1.1758,0;8.6998,-1.845,0;8.6628,-1.1389,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;
Duplicates	CHEMBL107736_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107736_p7.sdf