CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190682_p7 (2532928)

Formula C₂₅H₃₅N₂O₄

MW 427.56

InChIKey SIBWABSTAXVCQF-CAWVSKTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.1441

PSA 44.6

MR 130.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.9057

PM7_Total_Energy_ev -5089.09712

PM7_Electronic_Energy_ev -44933.74165

PM7_Dipole_Debye 3.87887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.687

PM7_LUMO_Energy_ev -3.592

PM7_COSMO_Area_square_ang 466.16

PM7_COSMO_Volue_cubic_ang 538.91

PM7_Electron_Affinity_ev 3.592

PM7_Ionization_Energy_ev 10.687

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -7.1395

PM7_Electronigativity_ev 7.1395

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 7.184279105003523

OPENEYE_Name 1-[2-[(1~{S},3~{S})-6,7-dimethoxy-3-methyl-isochroman-1-yl]ethyl]-4-(4-methoxyphenyl)piperazin-1-ium

SMILES c1cc(ccc1N2CC[NH+](CC2)CCC3c4cc(c(cc4CC(O3)C)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)N1CC[NH+](CC1)CC[C@@H]1O[C@@H](C)Cc2c1cc(OC)c(c2)OC

InChI 1/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3/p+1/fC25H35N2O4/h26H/q+1

InChI_3D 1S/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3/p+1/t18-,23-/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,24,25,16,17,14,15,13,5,6,19,7,9,10,8,18,11,12,27,26,29,30,31,28/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;;;s14;s15;s8;s13;s19;;;;s18;s24;s9s14s15;s16s17s25;s18s19;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;-3.7707,6.9614,0;-3.769,4.9498,0;-2.9023,6.4656,0;-2.9,5.4587,0;.8674,-1.4976,0;.8674,-3.508,0;-4.6383,6.4628,0;-4.6374,5.4571,0;-2.0361,6.9683,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.0318,4.9542,0;-1.1622,6.4695,0;.5621,6.1709,0;.0014,-5.008,0;-5.5035,7.9633,0;-6.3695,5.4608,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.16,5.4625,0;.8674,-4.508,0;-5.504,6.9633,0;-5.5045,4.959,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;-3.7714,7.4614,0;-3.7687,4.4498,0;-1.7163,7.3526,0;-2.3588,7.3503,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.3533,4.5713,0;-.9931,6.94,0;.4768,5.6783,0;.6474,6.6636,0;1.0548,6.0856,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;-5.0035,7.963,0;-6.0035,7.9636,0;-5.5032,8.4633,0;-6.6204,5.0283,0;-6.8019,5.7117,0;-6.1185,5.8933,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5190682_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p7.sdf

Formula	C₂₅H₃₅N₂O₄
MW	427.56
InChIKey	SIBWABSTAXVCQF-CAWVSKTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.1441
PSA	44.6
MR	130.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.9057
PM7_Total_Energy_ev	-5089.09712
PM7_Electronic_Energy_ev	-44933.74165
PM7_Dipole_Debye	3.87887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.687
PM7_LUMO_Energy_ev	-3.592
PM7_COSMO_Area_square_ang	466.16
PM7_COSMO_Volue_cubic_ang	538.91
PM7_Electron_Affinity_ev	3.592
PM7_Ionization_Energy_ev	10.687
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-7.1395
PM7_Electronigativity_ev	7.1395
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	7.184279105003523
OPENEYE_Name	1-[2-[(1~{S},3~{S})-6,7-dimethoxy-3-methyl-isochroman-1-yl]ethyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILES	c1cc(ccc1N2CC[NH+](CC2)CCC3c4cc(c(cc4CC(O3)C)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)N1CC[NH+](CC1)CC[C@@H]1O[C@@H](C)Cc2c1cc(OC)c(c2)OC
InChI	1/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3/p+1/fC25H35N2O4/h26H/q+1
InChI_3D	1S/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3/p+1/t18-,23-/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,24,25,16,17,14,15,13,5,6,19,7,9,10,8,18,11,12,27,26,29,30,31,28/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;;;s14;s15;s8;s13;s19;;;;s18;s24;s9s14s15;s16s17s25;s18s19;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;-3.7707,6.9614,0;-3.769,4.9498,0;-2.9023,6.4656,0;-2.9,5.4587,0;.8674,-1.4976,0;.8674,-3.508,0;-4.6383,6.4628,0;-4.6374,5.4571,0;-2.0361,6.9683,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.0318,4.9542,0;-1.1622,6.4695,0;.5621,6.1709,0;.0014,-5.008,0;-5.5035,7.9633,0;-6.3695,5.4608,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.16,5.4625,0;.8674,-4.508,0;-5.504,6.9633,0;-5.5045,4.959,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;-3.7714,7.4614,0;-3.7687,4.4498,0;-1.7163,7.3526,0;-2.3588,7.3503,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.3533,4.5713,0;-.9931,6.94,0;.4768,5.6783,0;.6474,6.6636,0;1.0548,6.0856,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;-5.0035,7.963,0;-6.0035,7.9636,0;-5.5032,8.4633,0;-6.6204,5.0283,0;-6.8019,5.7117,0;-6.1185,5.8933,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5190682_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p7.sdf