CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199476_p7 (2542447)

Formula C₂₅H₃₃N₂O₄

MW 425.55

InChIKey FHUVBWFUVKDFCF-KUPKFJHVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.4837

PSA 44.6

MR 129.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.09501

PM7_Total_Energy_ev -5062.09225

PM7_Electronic_Energy_ev -47601.64545

PM7_Dipole_Debye 4.41501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.517

PM7_LUMO_Energy_ev -3.497

PM7_COSMO_Area_square_ang 438.06

PM7_COSMO_Volue_cubic_ang 524.75

PM7_Electron_Affinity_ev 3.497

PM7_Ionization_Energy_ev 10.517

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -7.007

PM7_Electronigativity_ev 7.007

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 6.9940240740740744

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

SMILES c1cc(cc2c1N3CCCC3C4C2[NH+](CC4)Cc5cc(c(c(c5)OC)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)[C@@H]1[N@H+](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/p+1/fC25H33N2O4/h26H/q+1

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/p+1/t18-,20-,24-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:.618,-4.9146,0;1.5316,-4.5079,0;.8271,-2.9256,0;-.8675,.4975,0;.8675,.4975,0;-.0865,-3.3323,0;;-.191,-4.3268,0;1.6361,-3.5134,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4135,-5.6846,0;-2.7226,-4.7336,0;-2.4781,-2.4081,0;-1.4135,-5.6846,0;-1.9781,-1.5421,0;-.8955,-2.7445,0;-1.809,-3.1513,0;-1.9135,-4.1458,0;2.6542,-2.1121,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1.75,0;-1.1045,-4.7336,0;-1,-1.75,0;2.5497,-3.1066,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.5658,-5.4119,0;1.9361,-4.8018,0;.8794,-2.4283,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9026,-5.7886,0;-2.3613,-6.1819,0;-2.9726,-4.3006,0;-3.1793,-4.9369,0;-2.8827,-2.1142,0;-2.8127,-2.7797,0;-1.4658,-6.1819,0;-.9245,-5.7886,0;-1.8236,-1.0666,0;-2.4349,-1.3387,0;-1.3285,-2.4945,0;-1.4045,-3.4452,0;-2.3466,-3.8958,0;2.1569,-2.0598,0;3.1514,-2.1644,0;2.7064,-1.6148,0;-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;0,-2.25,0;.5,-1.75,0;-.9477,-1.2527,0;

Duplicates CHEMBL5199476_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p7.sdf

Formula	C₂₅H₃₃N₂O₄
MW	425.55
InChIKey	FHUVBWFUVKDFCF-KUPKFJHVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.4837
PSA	44.6
MR	129.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.09501
PM7_Total_Energy_ev	-5062.09225
PM7_Electronic_Energy_ev	-47601.64545
PM7_Dipole_Debye	4.41501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.517
PM7_LUMO_Energy_ev	-3.497
PM7_COSMO_Area_square_ang	438.06
PM7_COSMO_Volue_cubic_ang	524.75
PM7_Electron_Affinity_ev	3.497
PM7_Ionization_Energy_ev	10.517
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-7.007
PM7_Electronigativity_ev	7.007
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	6.9940240740740744
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-14-methoxy-10-[(3,4,5-trimethoxyphenyl)methyl]-2-aza-10-azoniatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(cc2c1N3CCCC3C4C2[NH+](CC4)Cc5cc(c(c(c5)OC)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1[N@H+](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/p+1/fC25H33N2O4/h26H/q+1
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/p+1/t18-,20-,24-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:.618,-4.9146,0;1.5316,-4.5079,0;.8271,-2.9256,0;-.8675,.4975,0;.8675,.4975,0;-.0865,-3.3323,0;;-.191,-4.3268,0;1.6361,-3.5134,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4135,-5.6846,0;-2.7226,-4.7336,0;-2.4781,-2.4081,0;-1.4135,-5.6846,0;-1.9781,-1.5421,0;-.8955,-2.7445,0;-1.809,-3.1513,0;-1.9135,-4.1458,0;2.6542,-2.1121,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1.75,0;-1.1045,-4.7336,0;-1,-1.75,0;2.5497,-3.1066,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.5658,-5.4119,0;1.9361,-4.8018,0;.8794,-2.4283,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9026,-5.7886,0;-2.3613,-6.1819,0;-2.9726,-4.3006,0;-3.1793,-4.9369,0;-2.8827,-2.1142,0;-2.8127,-2.7797,0;-1.4658,-6.1819,0;-.9245,-5.7886,0;-1.8236,-1.0666,0;-2.4349,-1.3387,0;-1.3285,-2.4945,0;-1.4045,-3.4452,0;-2.3466,-3.8958,0;2.1569,-2.0598,0;3.1514,-2.1644,0;2.7064,-1.6148,0;-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;0,-2.25,0;.5,-1.75,0;-.9477,-1.2527,0;
Duplicates	CHEMBL5199476_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199476_p7.sdf