CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09073_p7 (8721)

Formula C₂₄H₃₀N₇O₂

MW 448.55

InChIKey AHJRHEGDXFFMBM-KWWXISOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.6468

PSA 109.62

MR 136.995

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.9027

PM7_Total_Energy_ev -5239.23809

PM7_Electronic_Energy_ev -48828.5577

PM7_Dipole_Debye 39.07783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.864

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 450.54

PM7_COSMO_Volue_cubic_ang 540.79

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 10.864

PM7_Energy_Gap_ev 6.715

PM7_Global_Hardness_ev 3.3575

PM7_Global_Softness_ev 0.29784065524944153

PM7_Chemical_Potential_ev -7.5065

PM7_Electronigativity_ev 7.5065

PM7_Back_Donation_Energy_ev -0.839375

PM7_Electrophilicity_ev 8.391294452717796

OPENEYE_Name 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-4-ium-1-yl-2-pyridyl)amino]pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(ncc1N2CC[NH2+]CC2)Nc3ncc4c(n3)n(c(=O)c(c4C)C(=O)C)C5CCCC5

Canonical_SMILES CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CC[NH2+]CC1

InChI 1/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)/p+1/fC24H30N7O2/h25,28H/q+1

InChI_3D 1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)/p+1

AuxInfo 1/1/N:23,24,14,15,16,17,1,2,18,19,20,21,4,3,10,13,22,6,5,8,11,7,12,9,28,25,26,31,27,29,30,33,32/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s5;s2;;s5;d10;s11;s11;;s14;s14;s15;;;s18;s19;s16s17;s10;s13;s4d8;s3d9;d7s9;s18s19;s6s20s21;s7s12s22;s8s9;d12;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s28;s31;s28;/rC:-6.072,1.4994,0;-5.2053,1.0005,0;-2.6069,1.5113,0;-6.9418,-.002,0;-1.739,1.0035,0;-6.9403,1.0032,0;-1.7377,-.0022,0;-5.2068,-.0047,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;.8646,1.5059,0;-2.2724,-3.0595,0;-1.5292,-3.731,0;-1.8655,-2.1444,0;-.6594,-3.2287,0;-9.5399,1.5111,0;-8.668,3.0109,0;-8.671,1.006,0;-7.7991,2.5058,0;-.8712,-2.2511,0;-.8763,2.5102,0;1.7308,1.0062,0;-6.0751,-.511,0;-3.4748,1.0035,0;-2.6069,-.5,0;-9.5427,2.5161,0;-7.8048,1.5058,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;.8643,2.5059,0;-6.0713,1.9994,0;-4.7723,1.2505,0;-2.6069,2.0113,0;-7.376,-.2501,0;-2.5667,-3.4637,0;-2.7053,-2.8094,0;-1.2355,-4.1357,0;-1.9012,-4.0652,0;-2.341,-1.9897,0;-1.761,-1.6555,0;-.1843,-3.0729,0;-.4554,-3.6852,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-.374,-2.1979,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;1.4809,.5731,0;2.1638,.7563,0;1.9806,1.4392,0;-10.0352,2.4298,0;-4.3394,-1.0034,0;-9.7114,2.9867,0;

Duplicates DB09073_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09073_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09073_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09073_p7.sdf

Formula	C₂₄H₃₀N₇O₂
MW	448.55
InChIKey	AHJRHEGDXFFMBM-KWWXISOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.6468
PSA	109.62
MR	136.995
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.9027
PM7_Total_Energy_ev	-5239.23809
PM7_Electronic_Energy_ev	-48828.5577
PM7_Dipole_Debye	39.07783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.864
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	450.54
PM7_COSMO_Volue_cubic_ang	540.79
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	10.864
PM7_Energy_Gap_ev	6.715
PM7_Global_Hardness_ev	3.3575
PM7_Global_Softness_ev	0.29784065524944153
PM7_Chemical_Potential_ev	-7.5065
PM7_Electronigativity_ev	7.5065
PM7_Back_Donation_Energy_ev	-0.839375
PM7_Electrophilicity_ev	8.391294452717796
OPENEYE_Name	6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-4-ium-1-yl-2-pyridyl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ncc1N2CC[NH2+]CC2)Nc3ncc4c(n3)n(c(=O)c(c4C)C(=O)C)C5CCCC5
Canonical_SMILES	CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CC[NH2+]CC1
InChI	1/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)/p+1/fC24H30N7O2/h25,28H/q+1
InChI_3D	1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)/p+1
AuxInfo	1/1/N:23,24,14,15,16,17,1,2,18,19,20,21,4,3,10,13,22,6,5,8,11,7,12,9,28,25,26,31,27,29,30,33,32/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s5;s2;;s5;d10;s11;s11;;s14;s14;s15;;;s18;s19;s16s17;s10;s13;s4d8;s3d9;d7s9;s18s19;s6s20s21;s7s12s22;s8s9;d12;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s28;s31;s28;/rC:-6.072,1.4994,0;-5.2053,1.0005,0;-2.6069,1.5113,0;-6.9418,-.002,0;-1.739,1.0035,0;-6.9403,1.0032,0;-1.7377,-.0022,0;-5.2068,-.0047,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;.8646,1.5059,0;-2.2724,-3.0595,0;-1.5292,-3.731,0;-1.8655,-2.1444,0;-.6594,-3.2287,0;-9.5399,1.5111,0;-8.668,3.0109,0;-8.671,1.006,0;-7.7991,2.5058,0;-.8712,-2.2511,0;-.8763,2.5102,0;1.7308,1.0062,0;-6.0751,-.511,0;-3.4748,1.0035,0;-2.6069,-.5,0;-9.5427,2.5161,0;-7.8048,1.5058,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;.8643,2.5059,0;-6.0713,1.9994,0;-4.7723,1.2505,0;-2.6069,2.0113,0;-7.376,-.2501,0;-2.5667,-3.4637,0;-2.7053,-2.8094,0;-1.2355,-4.1357,0;-1.9012,-4.0652,0;-2.341,-1.9897,0;-1.761,-1.6555,0;-.1843,-3.0729,0;-.4554,-3.6852,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-.374,-2.1979,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;1.4809,.5731,0;2.1638,.7563,0;1.9806,1.4392,0;-10.0352,2.4298,0;-4.3394,-1.0034,0;-9.7114,2.9867,0;
Duplicates	DB09073_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09073_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09073_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09073_p7.sdf