CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100763_s0_p7 (807)

Formula C₂₈H₃₂ClN₂O₂

MW 464.03

InChIKey AVQUDVSCNKMYFQ-HKBBATQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 6.0635

PSA 37.14

MR 143.32

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.88099

PM7_Total_Energy_ev -5093.4959

PM7_Electronic_Energy_ev -47860.35041

PM7_Dipole_Debye 28.57864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev -4.021

PM7_COSMO_Area_square_ang 469.94

PM7_COSMO_Volue_cubic_ang 571.9

PM7_Electron_Affinity_ev 4.021

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 6.126

PM7_Global_Hardness_ev 3.063

PM7_Global_Softness_ev 0.32647730982696704

PM7_Chemical_Potential_ev -7.084

PM7_Electronigativity_ev 7.084

PM7_Back_Donation_Energy_ev -0.76575

PM7_Electrophilicity_ev 8.191814560888018

OPENEYE_Name (1~{S},2~{R})-2-(4-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

SMILES c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)Cl)O)C)OCC[NH+]5CCCC5

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCC1)c1ccc(cc1)Cl

InChI 1/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3/p+1/fC28H32ClN2O2/h30H/q+1

InChI_3D 1S/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3/p+1/t28-/m0/s1

AuxInfo 1/1/N:26,20,21,1,2,9,10,4,5,8,6,7,3,19,23,24,22,27,28,11,14,12,18,15,17,16,13,25,33,30,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s11d13;s4d5;s6d7;s8d11;s9d10;s14;;s20;s19;s20;s21;s12s13;s25;;s27;s15s22s25;s23s24s27;s17;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s31;s30;/rC:.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0074,2.8683,0;5.8669,1.3612,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;5.8806,3.3663,0;6.7401,1.8591,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;5.005,1.8683,0;.2004,4.3974,0;;6.7514,2.8642,0;2.6039,-.5053,0;-5.1731,5.766,0;-5.7072,4.9188,0;3.4805,-.0073,0;-4.2045,5.5178,0;-5.0683,4.1475,0;2.6125,1.5125,0;3.2584,2.2759,0;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-4.1352,4.5198,0;-.8653,-.5013,0;-.441,5.1645,0;7.6201,3.3596,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5754,3.12,0;5.8635,.8612,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;5.8818,3.8663,0;7.171,1.6055,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;-5.6215,5.9874,0;-4.9995,6.2349,0;-6.0565,4.5611,0;-6.0997,5.2285,0;3.9733,.077,0;3.6487,-.4782,0;-4.1327,6.0126,0;-3.7049,5.4991,0;-4.8357,3.7049,0;-5.4843,3.8703,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;-.8646,-1.0013,0;-3.9988,4.0388,0;

Duplicates CHEMBL100763_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p7.sdf

Formula	C₂₈H₃₂ClN₂O₂
MW	464.03
InChIKey	AVQUDVSCNKMYFQ-HKBBATQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	6.0635
PSA	37.14
MR	143.32
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.88099
PM7_Total_Energy_ev	-5093.4959
PM7_Electronic_Energy_ev	-47860.35041
PM7_Dipole_Debye	28.57864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	-4.021
PM7_COSMO_Area_square_ang	469.94
PM7_COSMO_Volue_cubic_ang	571.9
PM7_Electron_Affinity_ev	4.021
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	6.126
PM7_Global_Hardness_ev	3.063
PM7_Global_Softness_ev	0.32647730982696704
PM7_Chemical_Potential_ev	-7.084
PM7_Electronigativity_ev	7.084
PM7_Back_Donation_Energy_ev	-0.76575
PM7_Electrophilicity_ev	8.191814560888018
OPENEYE_Name	(1~{S},2~{R})-2-(4-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)Cl)O)C)OCC[NH+]5CCCC5
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCC1)c1ccc(cc1)Cl
InChI	1/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3/p+1/fC28H32ClN2O2/h30H/q+1
InChI_3D	1S/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3/p+1/t28-/m0/s1
AuxInfo	1/1/N:26,20,21,1,2,9,10,4,5,8,6,7,3,19,23,24,22,27,28,11,14,12,18,15,17,16,13,25,33,30,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s11d13;s4d5;s6d7;s8d11;s9d10;s14;;s20;s19;s20;s21;s12s13;s25;;s27;s15s22s25;s23s24s27;s17;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s31;s30;/rC:.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0074,2.8683,0;5.8669,1.3612,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;5.8806,3.3663,0;6.7401,1.8591,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;5.005,1.8683,0;.2004,4.3974,0;;6.7514,2.8642,0;2.6039,-.5053,0;-5.1731,5.766,0;-5.7072,4.9188,0;3.4805,-.0073,0;-4.2045,5.5178,0;-5.0683,4.1475,0;2.6125,1.5125,0;3.2584,2.2759,0;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-4.1352,4.5198,0;-.8653,-.5013,0;-.441,5.1645,0;7.6201,3.3596,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5754,3.12,0;5.8635,.8612,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;5.8818,3.8663,0;7.171,1.6055,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;-5.6215,5.9874,0;-4.9995,6.2349,0;-6.0565,4.5611,0;-6.0997,5.2285,0;3.9733,.077,0;3.6487,-.4782,0;-4.1327,6.0126,0;-3.7049,5.4991,0;-4.8357,3.7049,0;-5.4843,3.8703,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;-.8646,-1.0013,0;-3.9988,4.0388,0;
Duplicates	CHEMBL100763_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p7.sdf