CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199476_p0 (2542446)

Formula C₂₅H₃₂N₂O₄

MW 424.54

InChIKey FHUVBWFUVKDFCF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.2695

PSA 43.4

MR 128.316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.95645

PM7_Total_Energy_ev -5054.12021

PM7_Electronic_Energy_ev -47080.62244

PM7_Dipole_Debye 4.90035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.386

PM7_LUMO_Energy_ev 0.278

PM7_COSMO_Area_square_ang 442.61

PM7_COSMO_Volue_cubic_ang 521.6

PM7_Electron_Affinity_ev -0.278

PM7_Ionization_Energy_ev 7.386

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -3.554

PM7_Electronigativity_ev 3.554

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 1.6480840292275574

OPENEYE_Name (6~{R},7~{R},10~{R},11~{R})-14-methoxy-10-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene

SMILES c1cc(cc2c1N3CCCC3C4C2N(CC4)Cc5cc(c(c(c5)OC)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)[C@@H]1N(CC[C@@H]1[C@@H]1N2CCC1)Cc1cc(OC)c(c(c1)OC)OC

InChI 1/C25H32N2O4/c1-28-17-7-8-21-19(14-17)24-18(20-6-5-10-27(20)21)9-11-26(24)15-16-12-22(29-2)25(31-4)23(13-16)30-3/h7-8,12-14,18,20,24H,5-6,9-11,15H2,1-4H3

InChI_3D 1S/C25H32N2O4/c1-28-17-7-8-21-19(14-17)24-18(20-6-5-10-27(20)21)9-11-26(24)15-16-12-22(29-2)25(31-4)23(13-16)30-3/h7-8,12-14,18,20,24H,5-6,9-11,15H2,1-4H3/t18-,20-,24-/m1/s1

AuxInfo 1/0/N:21,22,23,24,13,14,2,1,15,16,17,4,5,3,25,7,9,19,6,20,8,10,11,18,12,27,26,28,29,30,31/E:(2,3)(12,13)(22,23)(29,30)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d6;s2d3;s4;d5;d10s11;;s13;;s13;s15;s6;s15s18;s14s19;;;;;s7;s8s16s20;s17s18s25;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;s25;s25;/rC:-3.4344,-2.9151,0;-3.7435,-1.9641,0;-2.0962,-1.4288,0;-.8675,.4975,0;.8675,.4975,0;-1.7872,-2.3799,0;;-2.4563,-3.123,0;-3.0743,-1.2209,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.9781,-5.6832,0;-1.0646,-5.2765,0;.5,-3.5388,0;-2.6473,-4.9401,0;.809,-2.5878,0;-.809,-2.5878,0;-.5,-3.5388,0;-1.1691,-4.282,0;-4.3615,-.0619,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;-2.1473,-4.0741,0;0,-2,0;-3.3833,-.2698,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-3.769,-3.2867,0;-4.2325,-1.8601,0;-1.7616,-1.0572,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7281,-6.1163,0;-2.3827,-5.9771,0;-.5755,-5.1726,0;-.9101,-5.752,0;.9891,-3.6428,0;.4477,-4.0361,0;-2.9818,-5.3117,0;-3.0518,-4.6462,0;1.059,-2.1548,0;1.2658,-2.7912,0;-.913,-2.0987,0;-.9891,-3.4349,0;-.6936,-4.4365,0;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL5199476_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p0.sdf

Formula	C₂₅H₃₂N₂O₄
MW	424.54
InChIKey	FHUVBWFUVKDFCF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.2695
PSA	43.4
MR	128.316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.95645
PM7_Total_Energy_ev	-5054.12021
PM7_Electronic_Energy_ev	-47080.62244
PM7_Dipole_Debye	4.90035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.386
PM7_LUMO_Energy_ev	0.278
PM7_COSMO_Area_square_ang	442.61
PM7_COSMO_Volue_cubic_ang	521.6
PM7_Electron_Affinity_ev	-0.278
PM7_Ionization_Energy_ev	7.386
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-3.554
PM7_Electronigativity_ev	3.554
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	1.6480840292275574
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-14-methoxy-10-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(cc2c1N3CCCC3C4C2N(CC4)Cc5cc(c(c(c5)OC)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1N(CC[C@@H]1[C@@H]1N2CCC1)Cc1cc(OC)c(c(c1)OC)OC
InChI	1/C25H32N2O4/c1-28-17-7-8-21-19(14-17)24-18(20-6-5-10-27(20)21)9-11-26(24)15-16-12-22(29-2)25(31-4)23(13-16)30-3/h7-8,12-14,18,20,24H,5-6,9-11,15H2,1-4H3
InChI_3D	1S/C25H32N2O4/c1-28-17-7-8-21-19(14-17)24-18(20-6-5-10-27(20)21)9-11-26(24)15-16-12-22(29-2)25(31-4)23(13-16)30-3/h7-8,12-14,18,20,24H,5-6,9-11,15H2,1-4H3/t18-,20-,24-/m1/s1
AuxInfo	1/0/N:21,22,23,24,13,14,2,1,15,16,17,4,5,3,25,7,9,19,6,20,8,10,11,18,12,27,26,28,29,30,31/E:(2,3)(12,13)(22,23)(29,30)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d6;s2d3;s4;d5;d10s11;;s13;;s13;s15;s6;s15s18;s14s19;;;;;s7;s8s16s20;s17s18s25;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;s25;s25;/rC:-3.4344,-2.9151,0;-3.7435,-1.9641,0;-2.0962,-1.4288,0;-.8675,.4975,0;.8675,.4975,0;-1.7872,-2.3799,0;;-2.4563,-3.123,0;-3.0743,-1.2209,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.9781,-5.6832,0;-1.0646,-5.2765,0;.5,-3.5388,0;-2.6473,-4.9401,0;.809,-2.5878,0;-.809,-2.5878,0;-.5,-3.5388,0;-1.1691,-4.282,0;-4.3615,-.0619,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;-2.1473,-4.0741,0;0,-2,0;-3.3833,-.2698,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-3.769,-3.2867,0;-4.2325,-1.8601,0;-1.7616,-1.0572,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7281,-6.1163,0;-2.3827,-5.9771,0;-.5755,-5.1726,0;-.9101,-5.752,0;.9891,-3.6428,0;.4477,-4.0361,0;-2.9818,-5.3117,0;-3.0518,-4.6462,0;1.059,-2.1548,0;1.2658,-2.7912,0;-.913,-2.0987,0;-.9891,-3.4349,0;-.6936,-4.4365,0;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL5199476_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p0.sdf