CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102285_t0 (2431)

Formula C₂₅H₂₁N₄O

MW 393.47

InChIKey MWYFDRCLIPYVQU-KHRGMCNRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.4927

PSA 51.02

MR 120.455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 267.20299

PM7_Total_Energy_ev -4385.10338

PM7_Electronic_Energy_ev -38090.80794

PM7_Dipole_Debye 4.96825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.61

PM7_LUMO_Energy_ev -4.645

PM7_COSMO_Area_square_ang 406.81

PM7_COSMO_Volue_cubic_ang 467.1

PM7_Electron_Affinity_ev 4.645

PM7_Ionization_Energy_ev 11.61

PM7_Energy_Gap_ev 6.965

PM7_Global_Hardness_ev 3.4825

PM7_Global_Softness_ev 0.2871500358937545

PM7_Chemical_Potential_ev -8.1275

PM7_Electronigativity_ev 8.1275

PM7_Back_Donation_Energy_ev -0.870625

PM7_Electrophilicity_ev 9.484028176597272

OPENEYE_Name 2-(3,11-diaza-4-azoniahexacyclo[13.7.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{19,23}]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-11-yl)-~{N}-propyl-acetamide

SMILES c1ccc2c(c1)n(c3[n+]2nc-4c(c3)-c5cccc6c5c4ccc6)CC(=O)NCCC

Canonical_SMILES CCCNC(=O)Cn1c2cc3c(n[n+]2c2c1cccc2)c1c2c3cccc2ccc1

InChI 1/C25H20N4O/c1-2-13-26-22(30)15-28-20-11-3-4-12-21(20)29-23(28)14-19-17-9-5-7-16-8-6-10-18(24(16)17)25(19)27-29/h3-12,14H,2,13,15H2,1H3/p+1/fC25H21N4O/h26H/q+1

InChI_3D 1S/C25H20N4O/c1-2-13-26-22(30)15-28-20-11-3-4-12-21(20)29-23(28)14-19-17-9-5-7-16-8-6-10-18(24(16)17)25(19)27-29/h3-12,14H,2,13,15H2,1H3/p+1

AuxInfo 1/5/N:22,24,1,2,3,4,5,6,7,8,9,10,25,11,23,12,14,15,16,17,18,21,20,13,19,29,26,27,28,30/F:m/CRV:29+1,30-1/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s3;s4;s1;s2;;s5s6;d12;d7s13;d8s13;d11s14;d9;d10s17;s15s16;s11;;;s21;s22;s24;d19;s17s20s23;s18d20s26;s21s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;-.5,-.866,0;5.4563,-5.2599,0;2.4563,-6.992,0;4.9563,-6.126,0;3.4563,-6.992,0;4.9563,-4.3939,0;1.9563,-6.126,0;1,0,0;0,-1.7321,0;3.3917,-2.6562,0;3.9563,-6.126,0;3.4563,-5.2599,0;3.9563,-4.3939,0;2.4563,-5.2599,0;3.2872,-3.6508,0;1.5,-.866,0;1,-1.7321,0;2.1473,-4.3089,0;2.5827,-2.0685,0;3.9644,.2643,0;.9034,2.1695,0;3.2213,-.4048,0;1.8544,1.8605,0;2.8055,1.5515,0;1.2337,-3.9021,0;2.4781,-1.0739,0;1.1292,-2.9076,0;3.7565,1.2425,0;4.9155,-.0447,0;-.25,.433,0;-1,-.866,0;5.9563,-5.2599,0;2.2063,-7.425,0;5.2063,-6.559,0;3.7063,-7.425,0;5.2063,-3.9609,0;1.4563,-6.126,0;1.25,.433,0;-.25,-2.1651,0;3.8485,-2.4529,0;.7488,1.694,0;1.0579,2.6451,0;.4278,2.324,0;3.5559,-.7764,0;2.8867,-.0332,0;1.6999,1.385,0;2.0089,2.336,0;2.651,1.076,0;2.96,2.027,0;4.1281,1.577,0;

Duplicates CHEMBL102285_t0;CHEMBL102285_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102285_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102285_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102285_t0.sdf

Formula	C₂₅H₂₁N₄O
MW	393.47
InChIKey	MWYFDRCLIPYVQU-KHRGMCNRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.4927
PSA	51.02
MR	120.455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	267.20299
PM7_Total_Energy_ev	-4385.10338
PM7_Electronic_Energy_ev	-38090.80794
PM7_Dipole_Debye	4.96825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.61
PM7_LUMO_Energy_ev	-4.645
PM7_COSMO_Area_square_ang	406.81
PM7_COSMO_Volue_cubic_ang	467.1
PM7_Electron_Affinity_ev	4.645
PM7_Ionization_Energy_ev	11.61
PM7_Energy_Gap_ev	6.965
PM7_Global_Hardness_ev	3.4825
PM7_Global_Softness_ev	0.2871500358937545
PM7_Chemical_Potential_ev	-8.1275
PM7_Electronigativity_ev	8.1275
PM7_Back_Donation_Energy_ev	-0.870625
PM7_Electrophilicity_ev	9.484028176597272
OPENEYE_Name	2-(3,11-diaza-4-azoniahexacyclo[13.7.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{19,23}]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-11-yl)-~{N}-propyl-acetamide
SMILES	c1ccc2c(c1)n(c3[n+]2nc-4c(c3)-c5cccc6c5c4ccc6)CC(=O)NCCC
Canonical_SMILES	CCCNC(=O)Cn1c2cc3c(n[n+]2c2c1cccc2)c1c2c3cccc2ccc1
InChI	1/C25H20N4O/c1-2-13-26-22(30)15-28-20-11-3-4-12-21(20)29-23(28)14-19-17-9-5-7-16-8-6-10-18(24(16)17)25(19)27-29/h3-12,14H,2,13,15H2,1H3/p+1/fC25H21N4O/h26H/q+1
InChI_3D	1S/C25H20N4O/c1-2-13-26-22(30)15-28-20-11-3-4-12-21(20)29-23(28)14-19-17-9-5-7-16-8-6-10-18(24(16)17)25(19)27-29/h3-12,14H,2,13,15H2,1H3/p+1
AuxInfo	1/5/N:22,24,1,2,3,4,5,6,7,8,9,10,25,11,23,12,14,15,16,17,18,21,20,13,19,29,26,27,28,30/F:m/CRV:29+1,30-1/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s3;s4;s1;s2;;s5s6;d12;d7s13;d8s13;d11s14;d9;d10s17;s15s16;s11;;;s21;s22;s24;d19;s17s20s23;s18d20s26;s21s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;-.5,-.866,0;5.4563,-5.2599,0;2.4563,-6.992,0;4.9563,-6.126,0;3.4563,-6.992,0;4.9563,-4.3939,0;1.9563,-6.126,0;1,0,0;0,-1.7321,0;3.3917,-2.6562,0;3.9563,-6.126,0;3.4563,-5.2599,0;3.9563,-4.3939,0;2.4563,-5.2599,0;3.2872,-3.6508,0;1.5,-.866,0;1,-1.7321,0;2.1473,-4.3089,0;2.5827,-2.0685,0;3.9644,.2643,0;.9034,2.1695,0;3.2213,-.4048,0;1.8544,1.8605,0;2.8055,1.5515,0;1.2337,-3.9021,0;2.4781,-1.0739,0;1.1292,-2.9076,0;3.7565,1.2425,0;4.9155,-.0447,0;-.25,.433,0;-1,-.866,0;5.9563,-5.2599,0;2.2063,-7.425,0;5.2063,-6.559,0;3.7063,-7.425,0;5.2063,-3.9609,0;1.4563,-6.126,0;1.25,.433,0;-.25,-2.1651,0;3.8485,-2.4529,0;.7488,1.694,0;1.0579,2.6451,0;.4278,2.324,0;3.5559,-.7764,0;2.8867,-.0332,0;1.6999,1.385,0;2.0089,2.336,0;2.651,1.076,0;2.96,2.027,0;4.1281,1.577,0;
Duplicates	CHEMBL102285_t0;CHEMBL102285_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102285_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102285_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102285_t0.sdf