CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199402 (2542360)

Formula C₂₄H₃₀N₂O₄

MW 410.51

InChIKey QLDHOBBZLRJGCR-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.401

PSA 43.4

MR 124.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.83109

PM7_Total_Energy_ev -4904.28912

PM7_Electronic_Energy_ev -45365.39686

PM7_Dipole_Debye 4.27186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.385

PM7_LUMO_Energy_ev 0.43

PM7_COSMO_Area_square_ang 410.1

PM7_COSMO_Volue_cubic_ang 496.38

PM7_Electron_Affinity_ev -0.43

PM7_Ionization_Energy_ev 7.385

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -3.4775

PM7_Electronigativity_ev 3.4775

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 1.547409628918746

OPENEYE_Name (6~{S},7~{R},11~{R})-10-(3,4-dimethoxyphenyl)-14,15-dimethoxy-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(16),12,14-triene

SMILES c1cc(c(cc1N2CCC3C2c4cc(c(cc4N5C3CCC5)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)N1CC[C@H]2[C@@H]1c1cc(OC)c(cc1N1[C@H]2CCC1)OC

InChI 1/C24H30N2O4/c1-27-20-8-7-15(12-21(20)28-2)25-11-9-16-18-6-5-10-26(18)19-14-23(30-4)22(29-3)13-17(19)24(16)25/h7-8,12-14,16,18,24H,5-6,9-11H2,1-4H3

InChI_3D 1S/C24H30N2O4/c1-27-20-8-7-15(12-21(20)28-2)25-11-9-16-18-6-5-10-26(18)19-14-23(30-4)22(29-3)13-17(19)24(16)25/h7-8,12-14,16,18,24H,5-6,9-11H2,1-4H3/t16-,18+,24-/m1/s1

AuxInfo 1/0/N:21,23,22,24,13,14,1,2,15,16,17,4,3,5,7,19,6,20,8,9,11,10,12,18,25,26,27,29,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s2;s3;s4d9;s5d10;;s13;;s13;s15;s6;s15s18;s14s19;;;;;s7s17s18;s8s16s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.8675,.4975,0;2.9383,1.7204,0;.8675,1.5027,0;4.8951,2.1334,0;3.6063,.9763,0;.8675,.4975,0;4.5848,1.1828,0;-.8675,1.5027,0;3.2486,2.671,0;0,2.0104,0;4.2271,2.8775,0;6.5604,-.5143,0;5.7506,-1.1009,0;3.4627,-1.5837,0;6.2528,.4372,0;2.4849,-1.3744,0;3.2959,.0257,0;3.964,-.7184,0;4.9424,-.5119,0;-2.5995,1.4976,0;2.891,4.3658,0;-.866,3.5104,0;5.5159,4.0346,0;2.3818,-.3797,0;5.2528,.4387,0;-1.735,2.0001,0;2.5806,3.4152,0;0,3.0104,0;4.5375,3.8281,0;0,-.5,0;-1.3001,.2469,0;2.449,1.6172,0;1.3012,1.7514,0;5.3844,2.2367,0;6.8098,-.9476,0;7.0175,-.3116,0;5.4155,-1.472,0;6.0846,-1.4729,0;3.3075,-2.059,0;3.9192,-1.7877,0;6.742,.5405,0;6.2013,.9346,0;1.9849,-1.3736,0;2.4319,-1.8716,0;2.9248,.3608,0;3.4666,-.7699,0;4.8377,-1.0008,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;3.3663,4.2106,0;2.4157,4.521,0;3.0462,4.8411,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.6192,3.5454,0;5.4127,4.5239,0;6.0052,4.1379,0;

Duplicates CHEMBL5199402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199402.sdf

Formula	C₂₄H₃₀N₂O₄
MW	410.51
InChIKey	QLDHOBBZLRJGCR-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.401
PSA	43.4
MR	124.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.83109
PM7_Total_Energy_ev	-4904.28912
PM7_Electronic_Energy_ev	-45365.39686
PM7_Dipole_Debye	4.27186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.385
PM7_LUMO_Energy_ev	0.43
PM7_COSMO_Area_square_ang	410.1
PM7_COSMO_Volue_cubic_ang	496.38
PM7_Electron_Affinity_ev	-0.43
PM7_Ionization_Energy_ev	7.385
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-3.4775
PM7_Electronigativity_ev	3.4775
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	1.547409628918746
OPENEYE_Name	(6~{S},7~{R},11~{R})-10-(3,4-dimethoxyphenyl)-14,15-dimethoxy-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(16),12,14-triene
SMILES	c1cc(c(cc1N2CCC3C2c4cc(c(cc4N5C3CCC5)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)N1CC[C@H]2[C@@H]1c1cc(OC)c(cc1N1[C@H]2CCC1)OC
InChI	1/C24H30N2O4/c1-27-20-8-7-15(12-21(20)28-2)25-11-9-16-18-6-5-10-26(18)19-14-23(30-4)22(29-3)13-17(19)24(16)25/h7-8,12-14,16,18,24H,5-6,9-11H2,1-4H3
InChI_3D	1S/C24H30N2O4/c1-27-20-8-7-15(12-21(20)28-2)25-11-9-16-18-6-5-10-26(18)19-14-23(30-4)22(29-3)13-17(19)24(16)25/h7-8,12-14,16,18,24H,5-6,9-11H2,1-4H3/t16-,18+,24-/m1/s1
AuxInfo	1/0/N:21,23,22,24,13,14,1,2,15,16,17,4,3,5,7,19,6,20,8,9,11,10,12,18,25,26,27,29,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s2;s3;s4d9;s5d10;;s13;;s13;s15;s6;s15s18;s14s19;;;;;s7s17s18;s8s16s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.8675,.4975,0;2.9383,1.7204,0;.8675,1.5027,0;4.8951,2.1334,0;3.6063,.9763,0;.8675,.4975,0;4.5848,1.1828,0;-.8675,1.5027,0;3.2486,2.671,0;0,2.0104,0;4.2271,2.8775,0;6.5604,-.5143,0;5.7506,-1.1009,0;3.4627,-1.5837,0;6.2528,.4372,0;2.4849,-1.3744,0;3.2959,.0257,0;3.964,-.7184,0;4.9424,-.5119,0;-2.5995,1.4976,0;2.891,4.3658,0;-.866,3.5104,0;5.5159,4.0346,0;2.3818,-.3797,0;5.2528,.4387,0;-1.735,2.0001,0;2.5806,3.4152,0;0,3.0104,0;4.5375,3.8281,0;0,-.5,0;-1.3001,.2469,0;2.449,1.6172,0;1.3012,1.7514,0;5.3844,2.2367,0;6.8098,-.9476,0;7.0175,-.3116,0;5.4155,-1.472,0;6.0846,-1.4729,0;3.3075,-2.059,0;3.9192,-1.7877,0;6.742,.5405,0;6.2013,.9346,0;1.9849,-1.3736,0;2.4319,-1.8716,0;2.9248,.3608,0;3.4666,-.7699,0;4.8377,-1.0008,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;3.3663,4.2106,0;2.4157,4.521,0;3.0462,4.8411,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.6192,3.5454,0;5.4127,4.5239,0;6.0052,4.1379,0;
Duplicates	CHEMBL5199402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199402.sdf