CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195649 (2538382)

Formula C₂₅H₂₉N₅O₄

MW 463.54

InChIKey NHYRUWAZWACFJL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.1623

PSA 116.33

MR 132.789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.04766

PM7_Total_Energy_ev -5573.34091

PM7_Electronic_Energy_ev -50193.59265

PM7_Dipole_Debye 3.7915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 468.36

PM7_COSMO_Volue_cubic_ang 559.79

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 3.108586799711469

OPENEYE_Name 1-cyclopropyl-2-[(2~{S})-2-methyl-4-[4-[(4-oxo-5,6,7,8-tetrahydro-3~{H}-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione

SMILES c1cnc(cc1Cc2c3c(c(=O)[nH]n2)CCCC3)C(=O)N4CCN(C(C4)C)C(=O)C(=O)C5CC5

Canonical_SMILES C[C@H]1CN(CCN1C(=O)C(=O)C1CC1)C(=O)c1nccc(c1)Cc1n[nH]c(=O)c2c1CCCC2

InChI 1/C25H29N5O4/c1-15-14-29(10-11-30(15)25(34)22(31)17-6-7-17)24(33)21-13-16(8-9-26-21)12-20-18-4-2-3-5-19(18)23(32)28-27-20/h8-9,13,15,17H,2-7,10-12,14H2,1H3,(H,28,32)/f/h28H

InChI_3D 1S/C25H29N5O4/c1-15-14-29(10-11-30(15)25(34)22(31)17-6-7-17)24(33)21-13-16(8-9-26-21)12-20-18-4-2-3-5-19(18)23(32)28-27-20/h8-9,13,15,17H,2-7,10-12,14H2,1H3,(H,28,32)/t15-/m0/s1

AuxInfo 1/1/N:24,15,16,13,14,17,18,1,3,19,20,25,2,21,23,4,22,6,7,8,5,11,9,10,12,26,27,28,29,30,33,31,32,34/E:(6,7)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;s7;s5;;s11;s6;s7;s13;s14s15;;s17;;s19;;s11s17s18;s21;s23;s4s8;s3d5;d8;s9s27;s10s19s21;s12s20s23;d9;d10;d11;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s28;/rC:1.736,-2.9963,0;3.471,-2.9965,0;1.7359,-4.0015,0;2.6036,-2.4989,0;3.4709,-4.0017,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3383,-4.4992,0;3.4872,-9.7619,0;4.3518,-9.2594,0;.8679,-.4978,0;.8679,1.5135,0;;0,1.0057,0;2.504,-10.9394,0;3.1487,-11.7038,0;3.4752,-5.9993,0;3.478,-7.0044,0;5.21,-5.9944,0;3.49,-10.7619,0;5.2128,-6.9995,0;5.8223,-8.6399,0;2.6037,-1.4989,0;2.6033,-4.5093,0;3.4748,.0022,0;3.4735,1.0079,0;4.3412,-5.4992,0;4.3469,-7.5094,0;2.5985,2.5124,0;5.2029,-3.9968,0;2.6198,-9.2643,0;5.2192,-9.757,0;1.3034,-2.7456,0;3.9037,-2.7459,0;1.3021,-4.2502,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;2.0717,-11.1906,0;2.3315,-10.4701,0;3.5821,-11.9531,0;2.8281,-12.0875,0;3.3037,-5.5296,0;2.9829,-6.0871,0;2.9855,-6.918,0;3.3065,-7.4741,0;5.7027,-6.0794,0;5.3788,-5.5237,0;3.9826,-10.8477,0;5.7048,-6.9103,0;5.3536,-8.8141,0;6.291,-8.4658,0;5.9965,-9.1086,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;

Duplicates CHEMBL5195649

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195649.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195649.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195649.sdf

Formula	C₂₅H₂₉N₅O₄
MW	463.54
InChIKey	NHYRUWAZWACFJL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.1623
PSA	116.33
MR	132.789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.04766
PM7_Total_Energy_ev	-5573.34091
PM7_Electronic_Energy_ev	-50193.59265
PM7_Dipole_Debye	3.7915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	468.36
PM7_COSMO_Volue_cubic_ang	559.79
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	3.108586799711469
OPENEYE_Name	1-cyclopropyl-2-[(2~{S})-2-methyl-4-[4-[(4-oxo-5,6,7,8-tetrahydro-3~{H}-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
SMILES	c1cnc(cc1Cc2c3c(c(=O)[nH]n2)CCCC3)C(=O)N4CCN(C(C4)C)C(=O)C(=O)C5CC5
Canonical_SMILES	C[C@H]1CN(CCN1C(=O)C(=O)C1CC1)C(=O)c1nccc(c1)Cc1n[nH]c(=O)c2c1CCCC2
InChI	1/C25H29N5O4/c1-15-14-29(10-11-30(15)25(34)22(31)17-6-7-17)24(33)21-13-16(8-9-26-21)12-20-18-4-2-3-5-19(18)23(32)28-27-20/h8-9,13,15,17H,2-7,10-12,14H2,1H3,(H,28,32)/f/h28H
InChI_3D	1S/C25H29N5O4/c1-15-14-29(10-11-30(15)25(34)22(31)17-6-7-17)24(33)21-13-16(8-9-26-21)12-20-18-4-2-3-5-19(18)23(32)28-27-20/h8-9,13,15,17H,2-7,10-12,14H2,1H3,(H,28,32)/t15-/m0/s1
AuxInfo	1/1/N:24,15,16,13,14,17,18,1,3,19,20,25,2,21,23,4,22,6,7,8,5,11,9,10,12,26,27,28,29,30,33,31,32,34/E:(6,7)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;s7;s5;;s11;s6;s7;s13;s14s15;;s17;;s19;;s11s17s18;s21;s23;s4s8;s3d5;d8;s9s27;s10s19s21;s12s20s23;d9;d10;d11;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s28;/rC:1.736,-2.9963,0;3.471,-2.9965,0;1.7359,-4.0015,0;2.6036,-2.4989,0;3.4709,-4.0017,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3383,-4.4992,0;3.4872,-9.7619,0;4.3518,-9.2594,0;.8679,-.4978,0;.8679,1.5135,0;;0,1.0057,0;2.504,-10.9394,0;3.1487,-11.7038,0;3.4752,-5.9993,0;3.478,-7.0044,0;5.21,-5.9944,0;3.49,-10.7619,0;5.2128,-6.9995,0;5.8223,-8.6399,0;2.6037,-1.4989,0;2.6033,-4.5093,0;3.4748,.0022,0;3.4735,1.0079,0;4.3412,-5.4992,0;4.3469,-7.5094,0;2.5985,2.5124,0;5.2029,-3.9968,0;2.6198,-9.2643,0;5.2192,-9.757,0;1.3034,-2.7456,0;3.9037,-2.7459,0;1.3021,-4.2502,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;2.0717,-11.1906,0;2.3315,-10.4701,0;3.5821,-11.9531,0;2.8281,-12.0875,0;3.3037,-5.5296,0;2.9829,-6.0871,0;2.9855,-6.918,0;3.3065,-7.4741,0;5.7027,-6.0794,0;5.3788,-5.5237,0;3.9826,-10.8477,0;5.7048,-6.9103,0;5.3536,-8.8141,0;6.291,-8.4658,0;5.9965,-9.1086,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;
Duplicates	CHEMBL5195649
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195649.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195649.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195649.sdf