CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191396_p0 (2533712)

Formula C₂₃H₂₅N₅O

MW 387.48

InChIKey FLTKNCUXYGRLOI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.0483

PSA 57.16

MR 124.835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.73383

PM7_Total_Energy_ev -4387.99872

PM7_Electronic_Energy_ev -37092.08301

PM7_Dipole_Debye 7.98469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 409.3

PM7_COSMO_Volue_cubic_ang 473.09

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.7740602788408966

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

SMILES c1ccc2c(c1)c3ccc(cc3[nH]c2=O)CN4CCN(CC4)c5ncc(n5C)C

Canonical_SMILES Cn1c(C)cnc1N1CCN(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)/f/h25H

InChI_3D 1S/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)

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:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.4981,-.8737,0;;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;11.5957,.4498,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;11.5907,-.5502,0;10.0516,-.0461,0;2.0203,1.7335,0;8.5508,-.9079,0;8.5572,.8269,0;7.5457,-.9042,0;7.5521,.8306,0;12.3985,-1.1396,0;10.3299,-1.8111,0;6.0414,-.0312,0;10.6441,.7615,0;10.6397,-.8603,0;3.0288,1.7326,0;9.0516,-.0424,0;7.0414,-.0349,0;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;12.0013,.7422,0;9.0203,-1.0798,0;8.4626,-1.4001,0;8.4726,1.3197,0;9.028,.9953,0;7.6316,-1.3967,0;7.0758,-1.0753,0;7.0836,1.0052,0;7.6417,1.3225,0;12.6932,-.7357,0;12.1038,-1.5435,0;12.8025,-1.4343,0;10.8053,-1.966,0;9.8545,-1.6562,0;10.175,-2.2865,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;

Duplicates CHEMBL5191396_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p0.sdf

Formula	C₂₃H₂₅N₅O
MW	387.48
InChIKey	FLTKNCUXYGRLOI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.0483
PSA	57.16
MR	124.835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.73383
PM7_Total_Energy_ev	-4387.99872
PM7_Electronic_Energy_ev	-37092.08301
PM7_Dipole_Debye	7.98469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	409.3
PM7_COSMO_Volue_cubic_ang	473.09
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.7740602788408966
OPENEYE_Name	3-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-5~{H}-phenanthridin-6-one
SMILES	c1ccc2c(c1)c3ccc(cc3[nH]c2=O)CN4CCN(CC4)c5ncc(n5C)C
Canonical_SMILES	Cn1c(C)cnc1N1CCN(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)/f/h25H
InChI_3D	1S/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)
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:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.4981,-.8737,0;;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;11.5957,.4498,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;11.5907,-.5502,0;10.0516,-.0461,0;2.0203,1.7335,0;8.5508,-.9079,0;8.5572,.8269,0;7.5457,-.9042,0;7.5521,.8306,0;12.3985,-1.1396,0;10.3299,-1.8111,0;6.0414,-.0312,0;10.6441,.7615,0;10.6397,-.8603,0;3.0288,1.7326,0;9.0516,-.0424,0;7.0414,-.0349,0;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;12.0013,.7422,0;9.0203,-1.0798,0;8.4626,-1.4001,0;8.4726,1.3197,0;9.028,.9953,0;7.6316,-1.3967,0;7.0758,-1.0753,0;7.0836,1.0052,0;7.6417,1.3225,0;12.6932,-.7357,0;12.1038,-1.5435,0;12.8025,-1.4343,0;10.8053,-1.966,0;9.8545,-1.6562,0;10.175,-2.2865,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;
Duplicates	CHEMBL5191396_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191396_p0.sdf