CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100657_m2_p0 (702)

Formula C₂₄H₃₂N₂O₄

MW 412.53

InChIKey JXOZIJBHXHQWHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 5.2106

PSA 88.96

MR 121.997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.7704

PM7_Total_Energy_ev -4931.36848

PM7_Electronic_Energy_ev -44547.5264

PM7_Dipole_Debye 3.31547

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.826

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 447.25

PM7_COSMO_Volue_cubic_ang 520.66

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 7.826

PM7_Energy_Gap_ev 6.499

PM7_Global_Hardness_ev 3.2495

PM7_Global_Softness_ev 0.307739652254193

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -0.812375

PM7_Electrophilicity_ev 3.222703839052162

OPENEYE_Name 3-[10-(3-aminopropyl)-2,3,6,7-tetramethoxy-9-anthryl]propan-1-amine

SMILES c1c2c(cc(c1OC)OC)c(c3cc(c(cc3c2CCCN)OC)OC)CCCN

Canonical_SMILES NCCCc1c2cc(OC)c(cc2c(c2c1cc(OC)c(c2)OC)CCCN)OC

InChI 1/C24H32N2O4/c1-27-21-11-17-15(7-5-9-25)19-13-23(29-3)24(30-4)14-20(19)16(8-6-10-26)18(17)12-22(21)28-2/h11-14H,5-10,25-26H2,1-4H3

InChI_3D 1S/C24H32N2O4/c1-27-21-11-17-15(7-5-9-25)19-13-23(29-3)24(30-4)14-20(19)16(8-6-10-26)18(17)12-22(21)28-2/h11-14H,5-10,25-26H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,21,22,19,20,23,24,1,2,3,4,9,10,5,6,7,8,11,12,13,14,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s3;s4s7;s5d7;s6d8;s1;s2d11;d3;d4s13;;;;;s9;s10;s19;s20;s21;s22;s23;s24;s11s15;s12s16;s13s17;s14s18;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;-.8639,-1.5012,0;-1.732,1.0006,0;6.9479,-.0014,0;6.0824,2.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;2.6019,-2.4989,0;2.5959,3.5123,0;2.601,-3.4989,0;2.5932,4.5123,0;2.6,-4.4989,0;2.5905,5.5123,0;-.8653,-.5012,0;-.8675,1.5031,0;6.0813,-.5006,0;6.0817,1.5078,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;7.1974,-.4347,0;6.6983,.4318,0;7.3811,.2482,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;3.1029,-1.4994,0;2.1029,-1.4984,0;2.0985,2.511,0;3.0985,2.5136,0;3.1019,-2.4994,0;2.1019,-2.4984,0;2.0959,3.511,0;3.0959,3.5136,0;3.1009,-3.4994,0;2.101,-3.4984,0;2.0932,4.511,0;3.0932,4.5136,0;2.1667,-4.7485,0;3.0328,-4.7493,0;2.1568,5.7611,0;3.0229,5.7634,0;

Duplicates CHEMBL100657_m2_p0;CHEMBL1198547_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p0.sdf

Formula	C₂₄H₃₂N₂O₄
MW	412.53
InChIKey	JXOZIJBHXHQWHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	5.2106
PSA	88.96
MR	121.997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.7704
PM7_Total_Energy_ev	-4931.36848
PM7_Electronic_Energy_ev	-44547.5264
PM7_Dipole_Debye	3.31547
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.826
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	447.25
PM7_COSMO_Volue_cubic_ang	520.66
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	7.826
PM7_Energy_Gap_ev	6.499
PM7_Global_Hardness_ev	3.2495
PM7_Global_Softness_ev	0.307739652254193
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-0.812375
PM7_Electrophilicity_ev	3.222703839052162
OPENEYE_Name	3-[10-(3-aminopropyl)-2,3,6,7-tetramethoxy-9-anthryl]propan-1-amine
SMILES	c1c2c(cc(c1OC)OC)c(c3cc(c(cc3c2CCCN)OC)OC)CCCN
Canonical_SMILES	NCCCc1c2cc(OC)c(cc2c(c2c1cc(OC)c(c2)OC)CCCN)OC
InChI	1/C24H32N2O4/c1-27-21-11-17-15(7-5-9-25)19-13-23(29-3)24(30-4)14-20(19)16(8-6-10-26)18(17)12-22(21)28-2/h11-14H,5-10,25-26H2,1-4H3
InChI_3D	1S/C24H32N2O4/c1-27-21-11-17-15(7-5-9-25)19-13-23(29-3)24(30-4)14-20(19)16(8-6-10-26)18(17)12-22(21)28-2/h11-14H,5-10,25-26H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,21,22,19,20,23,24,1,2,3,4,9,10,5,6,7,8,11,12,13,14,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s3;s4s7;s5d7;s6d8;s1;s2d11;d3;d4s13;;;;;s9;s10;s19;s20;s21;s22;s23;s24;s11s15;s12s16;s13s17;s14s18;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;-.8639,-1.5012,0;-1.732,1.0006,0;6.9479,-.0014,0;6.0824,2.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;2.6019,-2.4989,0;2.5959,3.5123,0;2.601,-3.4989,0;2.5932,4.5123,0;2.6,-4.4989,0;2.5905,5.5123,0;-.8653,-.5012,0;-.8675,1.5031,0;6.0813,-.5006,0;6.0817,1.5078,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;7.1974,-.4347,0;6.6983,.4318,0;7.3811,.2482,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;3.1029,-1.4994,0;2.1029,-1.4984,0;2.0985,2.511,0;3.0985,2.5136,0;3.1019,-2.4994,0;2.1019,-2.4984,0;2.0959,3.511,0;3.0959,3.5136,0;3.1009,-3.4994,0;2.101,-3.4984,0;2.0932,4.511,0;3.0932,4.5136,0;2.1667,-4.7485,0;3.0328,-4.7493,0;2.1568,5.7611,0;3.0229,5.7634,0;
Duplicates	CHEMBL100657_m2_p0;CHEMBL1198547_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100657_m2_p0.sdf