CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188304 (2530273)

Formula C₂₄H₃₁N₉O₃

MW 493.57

InChIKey KXBVSBOHLCNVAP-UUPQFAAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.75

logP 2.0402

PSA 190.47

MR 139.826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.00977

PM7_Total_Energy_ev -5927.58182

PM7_Electronic_Energy_ev -54262.52534

PM7_Dipole_Debye 6.49801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.997

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 500.66

PM7_COSMO_Volue_cubic_ang 584.94

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 7.997

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 3.305148884029558

OPENEYE_Name 1-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]phenyl]acetyl]piperidine-4-carboxamide

SMILES c1cc(ccc1CC(=O)N2CCC(CC2)C(=O)N)N(Cc3cnc4c(n3)c(nc(n4)N)N)CCCO

Canonical_SMILES OCCCN(c1ccc(cc1)CC(=O)N1CCC(CC1)C(=O)N)Cc1cnc2c(n1)c(N)nc(n2)N

InChI 1/C24H31N9O3/c25-21-20-23(31-24(27)30-21)28-13-17(29-20)14-33(8-1-11-34)18-4-2-15(3-5-18)12-19(35)32-9-6-16(7-10-32)22(26)36/h2-5,13,16,34H,1,6-12,14H2,(H2,26,36)(H4,25,27,28,30,31)/f/h25-27H2

InChI_3D 1S/C24H31N9O3/c25-21-20-23(31-24(27)30-21)28-13-17(29-20)14-33(8-1-11-34)18-4-2-15(3-5-18)12-19(35)32-9-6-16(7-10-32)22(26)36/h2-5,13,16,34H,1,6-12,14H2,(H2,26,36)(H4,25,27,28,30,31)

AuxInfo 1/1/N:22,1,2,3,4,15,16,23,17,18,24,20,5,21,6,19,9,8,14,7,11,13,10,12,30,32,31,25,26,28,27,29,33,36,35,34/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;;;;;s15;s16;s13s15s16;s6s14;s9;;s22;s22;s5d10;d7s9;s10d12;d11s12;s14s17s18;s11;s12;s13;s8s21s23;d13;d14;s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;s32;s32;s36;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-9.276,-1.6571,0;-6.0733,1.4966,0;-8.6826,.9877,0;-7.8129,-.5136,0;-7.8128,1.4915,0;-6.9431,-.0098,0;-8.6783,-.0123,0;-5.2066,.9978,0;-.8653,-.5012,0;-1.7278,-3.0025,0;-1.7292,-2.0025,0;-1.7264,-4.0025,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-6.9386,.9953,0;2.6037,-1.4989,0;4.3394,1.5081,0;-10.2608,-1.8312,0;-1.7306,-1.0025,0;-8.6329,-2.4228,0;-6.0747,2.4966,0;-1.7249,-5.0025,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-9.1747,.8992,0;-8.8547,1.4571,0;-7.4914,-.8965,0;-8.1345,-.8965,0;-8.1355,1.8735,0;-7.4934,1.8763,0;-6.4505,.0758,0;-6.7724,-.4797,0;-9.1709,.0733,0;-5.456,.5644,0;-4.9572,1.4312,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2278,-3.0017,0;-2.2278,-3.0032,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-1.2264,-4.0017,0;-2.2264,-4.0032,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-10.4316,-2.3011,0;-10.5823,-1.4483,0;-1.2916,-5.2518,0;

Duplicates CHEMBL5188304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188304.sdf

Formula	C₂₄H₃₁N₉O₃
MW	493.57
InChIKey	KXBVSBOHLCNVAP-UUPQFAAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.75
logP	2.0402
PSA	190.47
MR	139.826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.00977
PM7_Total_Energy_ev	-5927.58182
PM7_Electronic_Energy_ev	-54262.52534
PM7_Dipole_Debye	6.49801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.997
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	500.66
PM7_COSMO_Volue_cubic_ang	584.94
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	7.997
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	3.305148884029558
OPENEYE_Name	1-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-(3-hydroxypropyl)amino]phenyl]acetyl]piperidine-4-carboxamide
SMILES	c1cc(ccc1CC(=O)N2CCC(CC2)C(=O)N)N(Cc3cnc4c(n3)c(nc(n4)N)N)CCCO
Canonical_SMILES	OCCCN(c1ccc(cc1)CC(=O)N1CCC(CC1)C(=O)N)Cc1cnc2c(n1)c(N)nc(n2)N
InChI	1/C24H31N9O3/c25-21-20-23(31-24(27)30-21)28-13-17(29-20)14-33(8-1-11-34)18-4-2-15(3-5-18)12-19(35)32-9-6-16(7-10-32)22(26)36/h2-5,13,16,34H,1,6-12,14H2,(H2,26,36)(H4,25,27,28,30,31)/f/h25-27H2
InChI_3D	1S/C24H31N9O3/c25-21-20-23(31-24(27)30-21)28-13-17(29-20)14-33(8-1-11-34)18-4-2-15(3-5-18)12-19(35)32-9-6-16(7-10-32)22(26)36/h2-5,13,16,34H,1,6-12,14H2,(H2,26,36)(H4,25,27,28,30,31)
AuxInfo	1/1/N:22,1,2,3,4,15,16,23,17,18,24,20,5,21,6,19,9,8,14,7,11,13,10,12,30,32,31,25,26,28,27,29,33,36,35,34/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;;;;;s15;s16;s13s15s16;s6s14;s9;;s22;s22;s5d10;d7s9;s10d12;d11s12;s14s17s18;s11;s12;s13;s8s21s23;d13;d14;s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;s32;s32;s36;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-9.276,-1.6571,0;-6.0733,1.4966,0;-8.6826,.9877,0;-7.8129,-.5136,0;-7.8128,1.4915,0;-6.9431,-.0098,0;-8.6783,-.0123,0;-5.2066,.9978,0;-.8653,-.5012,0;-1.7278,-3.0025,0;-1.7292,-2.0025,0;-1.7264,-4.0025,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-6.9386,.9953,0;2.6037,-1.4989,0;4.3394,1.5081,0;-10.2608,-1.8312,0;-1.7306,-1.0025,0;-8.6329,-2.4228,0;-6.0747,2.4966,0;-1.7249,-5.0025,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-9.1747,.8992,0;-8.8547,1.4571,0;-7.4914,-.8965,0;-8.1345,-.8965,0;-8.1355,1.8735,0;-7.4934,1.8763,0;-6.4505,.0758,0;-6.7724,-.4797,0;-9.1709,.0733,0;-5.456,.5644,0;-4.9572,1.4312,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2278,-3.0017,0;-2.2278,-3.0032,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-1.2264,-4.0017,0;-2.2264,-4.0032,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-10.4316,-2.3011,0;-10.5823,-1.4483,0;-1.2916,-5.2518,0;
Duplicates	CHEMBL5188304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188304.sdf