CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191396_p7 (2533713)

Formula C₂₃H₂₇N₅O

MW 389.5

InChIKey FLTKNCUXYGRLOI-COZJGHIUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.4767

PSA 61.26

MR 126.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 397.42657

PM7_Total_Energy_ev -4399.80752

PM7_Electronic_Energy_ev -38004.39026

PM7_Dipole_Debye 29.66852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.143

PM7_LUMO_Energy_ev -6.91

PM7_COSMO_Area_square_ang 410.85

PM7_COSMO_Volue_cubic_ang 479.06

PM7_Electron_Affinity_ev 6.91

PM7_Ionization_Energy_ev 13.143

PM7_Energy_Gap_ev 6.233

PM7_Global_Hardness_ev 3.1165

PM7_Global_Softness_ev 0.32087277394513075

PM7_Chemical_Potential_ev -10.0265

PM7_Electronigativity_ev 10.0265

PM7_Back_Donation_Energy_ev -0.779125

PM7_Electrophilicity_ev 16.128782648804748

OPENEYE_Name 3-[[4-(1,5-dimethylimidazol-3-ium-2-yl)piperazin-1-ium-1-yl]methyl]-5~{H}-phenanthridin-6-one

SMILES c1ccc2c(c1)c3ccc(cc3[nH]c2=O)C[NH+]4CCN(CC4)c5[nH+]cc(n5C)C

Canonical_SMILES Cn1c(C)c[nH]c1N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c1c2cccc1

InChI 1/C23H25N5O/c1-16-14-24-23(26(16)2)28-11-9-27(10-12-28)15-17-7-8-19-18-5-3-4-6-20(18)22(29)25-21(19)13-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,29)/p+2/fC23H27N5O/h24-25,27H/q+2

InChI_3D 1S/C23H26N5O/c1-16-14-24-23(26(16)2)28-11-9-27(10-12-28)15-17-7-8-19-18-5-3-4-6-20(18)22(29)25-21(19)13-17/h3-8,13-14,24H,9-12,15H2,1-2H3,(H,25,29)/p+1

AuxInfo 1/1/N:21,22,1,2,3,5,6,4,19,20,17,18,7,8,23,14,12,9,10,11,13,16,15,24,26,25,28,27,29/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4s9;d5s9;s6d7;s7d10;d8;;s11;;;s17;s18;s14;;s12;s8d15;s14s15s22;s13s16;s15s17s18;s19s20s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s24;s28;/rC:.4981,-.8737,0;;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;12.1587,-3.0865,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;11.5105,-3.8481,0;10.6582,-2.4709,0;2.0203,1.7335,0;8.3833,-1.6778,0;9.5059,-.3552,0;7.617,-1.0274,0;8.7396,.2952,0;11.7487,-4.8193,0;9.7339,-4.0001,0;6.0414,-.0312,0;11.6317,-2.235,0;10.5835,-3.4726,0;3.0288,1.7326,0;9.324,-1.3385,0;7.7914,-.0377,0;1.5231,2.6011,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.781,-1.3369,0;4.7889,1.2861,0;12.6572,-3.1242,0;8.6317,-2.1118,0;7.9988,-1.9974,0;9.7587,.0762,0;9.9744,-.5297,0;7.3654,-1.4595,0;7.1475,-.8556,0;8.4937,.7306,0;9.125,.6137,0;12.2343,-4.7003,0;11.263,-4.9384,0;11.8677,-5.3049,0;9.4702,-3.5754,0;9.9977,-4.4249,0;9.3092,-4.2639,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;11.8215,-1.7724,0;7.7083,.4554,0;

Duplicates CHEMBL5191396_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p7.sdf

Formula	C₂₃H₂₇N₅O
MW	389.5
InChIKey	FLTKNCUXYGRLOI-COZJGHIUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.4767
PSA	61.26
MR	126.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	397.42657
PM7_Total_Energy_ev	-4399.80752
PM7_Electronic_Energy_ev	-38004.39026
PM7_Dipole_Debye	29.66852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.143
PM7_LUMO_Energy_ev	-6.91
PM7_COSMO_Area_square_ang	410.85
PM7_COSMO_Volue_cubic_ang	479.06
PM7_Electron_Affinity_ev	6.91
PM7_Ionization_Energy_ev	13.143
PM7_Energy_Gap_ev	6.233
PM7_Global_Hardness_ev	3.1165
PM7_Global_Softness_ev	0.32087277394513075
PM7_Chemical_Potential_ev	-10.0265
PM7_Electronigativity_ev	10.0265
PM7_Back_Donation_Energy_ev	-0.779125
PM7_Electrophilicity_ev	16.128782648804748
OPENEYE_Name	3-[[4-(1,5-dimethylimidazol-3-ium-2-yl)piperazin-1-ium-1-yl]methyl]-5~{H}-phenanthridin-6-one
SMILES	c1ccc2c(c1)c3ccc(cc3[nH]c2=O)C[NH+]4CCN(CC4)c5[nH+]cc(n5C)C
Canonical_SMILES	Cn1c(C)c[nH]c1N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c1c2cccc1
InChI	1/C23H25N5O/c1-16-14-24-23(26(16)2)28-11-9-27(10-12-28)15-17-7-8-19-18-5-3-4-6-20(18)22(29)25-21(19)13-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,29)/p+2/fC23H27N5O/h24-25,27H/q+2
InChI_3D	1S/C23H26N5O/c1-16-14-24-23(26(16)2)28-11-9-27(10-12-28)15-17-7-8-19-18-5-3-4-6-20(18)22(29)25-21(19)13-17/h3-8,13-14,24H,9-12,15H2,1-2H3,(H,25,29)/p+1
AuxInfo	1/1/N:21,22,1,2,3,5,6,4,19,20,17,18,7,8,23,14,12,9,10,11,13,16,15,24,26,25,28,27,29/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4s9;d5s9;s6d7;s7d10;d8;;s11;;;s17;s18;s14;;s12;s8d15;s14s15s22;s13s16;s15s17s18;s19s20s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s24;s28;/rC:.4981,-.8737,0;;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;12.1587,-3.0865,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;11.5105,-3.8481,0;10.6582,-2.4709,0;2.0203,1.7335,0;8.3833,-1.6778,0;9.5059,-.3552,0;7.617,-1.0274,0;8.7396,.2952,0;11.7487,-4.8193,0;9.7339,-4.0001,0;6.0414,-.0312,0;11.6317,-2.235,0;10.5835,-3.4726,0;3.0288,1.7326,0;9.324,-1.3385,0;7.7914,-.0377,0;1.5231,2.6011,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.781,-1.3369,0;4.7889,1.2861,0;12.6572,-3.1242,0;8.6317,-2.1118,0;7.9988,-1.9974,0;9.7587,.0762,0;9.9744,-.5297,0;7.3654,-1.4595,0;7.1475,-.8556,0;8.4937,.7306,0;9.125,.6137,0;12.2343,-4.7003,0;11.263,-4.9384,0;11.8677,-5.3049,0;9.4702,-3.5754,0;9.9977,-4.4249,0;9.3092,-4.2639,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;11.8215,-1.7724,0;7.7083,.4554,0;
Duplicates	CHEMBL5191396_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p7.sdf