CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196827_p7 (2539666)

Formula C₂₅H₃₀N₅O₂

MW 432.54

InChIKey ZHIZWWLUDBQEIU-BGBFIISQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.6521

PSA 71.67

MR 135.036

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.74604

PM7_Total_Energy_ev -4990.85606

PM7_Electronic_Energy_ev -42350.56483

PM7_Dipole_Debye 12.90746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.71

PM7_LUMO_Energy_ev -3.77

PM7_COSMO_Area_square_ang 465.41

PM7_COSMO_Volue_cubic_ang 525.53

PM7_Electron_Affinity_ev 3.77

PM7_Ionization_Energy_ev 10.71

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -7.24

PM7_Electronigativity_ev 7.24

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 7.552968299711815

OPENEYE_Name 3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)propanamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccc4c(c3)c(=O)n5c(n4)CCC5

Canonical_SMILES O=C(Nc1ccc2c(c1)c(=O)n1c(n2)CCC1)CC[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)/p+1/fC25H30N5O2/h26,28H/q+1

InChI_3D 1S/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)/p+1

AuxInfo 1/1/N:1,2,3,17,4,5,16,7,6,24,18,25,21,22,19,20,8,23,10,12,9,11,14,15,13,30,26,29,28,27,32,31/E:(2,3)(5,6)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s14;s16;s17;;;s19;s20;s10;s15;s24;s11d14;s13s14s18;s19s20s23;s21s22s25;s12s15;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s29;/rC:-7.0497,8.5218,0;-6.0642,8.352,0;-7.694,7.757,0;-5.7195,7.4077,0;-7.3493,6.8127,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-6.3603,6.6333,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-1.732,1.0007,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-4.689,4.5846,0;-6.3186,3.9897,0;-4.3443,3.6405,0;-5.9739,3.0456,0;-6.0173,5.694,0;-2.5995,1.4982,0;-3.467,1.9957,0;2.6037,-.4989,0;3.4726,1.0054,0;-5.6744,4.7546,0;-4.985,2.8663,0;-.8675,1.5032,0;2.5999,2.5124,0;-1.7292,.0007,0;-7.2211,8.9915,0;-5.7437,8.7358,0;-8.1863,7.844,0;-5.2267,7.3228,0;-7.6714,6.4304,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.6904,5.0846,0;-4.1967,4.6724,0;-6.7516,3.7397,0;-6.6396,4.373,0;-3.912,3.8917,0;-4.021,3.259,0;-5.9753,2.5456,0;-6.4664,2.9592,0;-5.5477,5.8654,0;-6.487,5.5225,0;-2.8483,1.0644,0;-2.3508,1.9319,0;-3.7157,1.5619,0;-3.2182,2.4294,0;-.8689,2.0032,0;-5.1565,2.3966,0;

Duplicates CHEMBL5196827_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p7.sdf

Formula	C₂₅H₃₀N₅O₂
MW	432.54
InChIKey	ZHIZWWLUDBQEIU-BGBFIISQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.6521
PSA	71.67
MR	135.036
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.74604
PM7_Total_Energy_ev	-4990.85606
PM7_Electronic_Energy_ev	-42350.56483
PM7_Dipole_Debye	12.90746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.71
PM7_LUMO_Energy_ev	-3.77
PM7_COSMO_Area_square_ang	465.41
PM7_COSMO_Volue_cubic_ang	525.53
PM7_Electron_Affinity_ev	3.77
PM7_Ionization_Energy_ev	10.71
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-7.24
PM7_Electronigativity_ev	7.24
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	7.552968299711815
OPENEYE_Name	3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)propanamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccc4c(c3)c(=O)n5c(n4)CCC5
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(=O)n1c(n2)CCC1)CC[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)/p+1/fC25H30N5O2/h26,28H/q+1
InChI_3D	1S/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)/p+1
AuxInfo	1/1/N:1,2,3,17,4,5,16,7,6,24,18,25,21,22,19,20,8,23,10,12,9,11,14,15,13,30,26,29,28,27,32,31/E:(2,3)(5,6)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s14;s16;s17;;;s19;s20;s10;s15;s24;s11d14;s13s14s18;s19s20s23;s21s22s25;s12s15;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s29;/rC:-7.0497,8.5218,0;-6.0642,8.352,0;-7.694,7.757,0;-5.7195,7.4077,0;-7.3493,6.8127,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-6.3603,6.6333,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-1.732,1.0007,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-4.689,4.5846,0;-6.3186,3.9897,0;-4.3443,3.6405,0;-5.9739,3.0456,0;-6.0173,5.694,0;-2.5995,1.4982,0;-3.467,1.9957,0;2.6037,-.4989,0;3.4726,1.0054,0;-5.6744,4.7546,0;-4.985,2.8663,0;-.8675,1.5032,0;2.5999,2.5124,0;-1.7292,.0007,0;-7.2211,8.9915,0;-5.7437,8.7358,0;-8.1863,7.844,0;-5.2267,7.3228,0;-7.6714,6.4304,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.6904,5.0846,0;-4.1967,4.6724,0;-6.7516,3.7397,0;-6.6396,4.373,0;-3.912,3.8917,0;-4.021,3.259,0;-5.9753,2.5456,0;-6.4664,2.9592,0;-5.5477,5.8654,0;-6.487,5.5225,0;-2.8483,1.0644,0;-2.3508,1.9319,0;-3.7157,1.5619,0;-3.2182,2.4294,0;-.8689,2.0032,0;-5.1565,2.3966,0;
Duplicates	CHEMBL5196827_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p7.sdf