CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12774 (10557)

Formula C₂₅H₃₁N₅O₄

MW 465.55

InChIKey KVLFRAWTRWDEDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.7729

PSA 93.07

MR 136.457

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.69201

PM7_Total_Energy_ev -5599.36206

PM7_Electronic_Energy_ev -52079.64223

PM7_Dipole_Debye 3.9612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 466.88

PM7_COSMO_Volue_cubic_ang 552.41

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.9460956175298807

OPENEYE_Name [5-[2,4-bis[(3~{S},4~{R})-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-phenyl]methanol

SMILES c1cc(nc2c1c(nc(n2)N3CCOCC3C)N4CCOCC4C)c5ccc(c(c5)CO)OC

Canonical_SMILES OCc1cc(ccc1OC)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C

InChI 1/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3

InChI_3D 1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1

AuxInfo 1/0/N:22,23,24,2,1,4,3,14,15,16,17,5,25,18,19,20,21,7,8,6,10,9,11,12,13,26,27,28,29,30,33,34,31,32/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s2d5;s5;s3d8;s4s7;d6;s6;;;;s14;s15;;;s18;s19;s20;s21;;s8;d10s11;s11d13;d12s13;s12s14s20;s13s15s21;s16s18;s17s19;s25;s9s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;/rC:-.8736,1.5102,0;.8629,-1.5001,0;1.7334,-2.0028,0;-.0013,1.0057,0;1.7306,.0023,0;-1.739,1.0035,0;.866,-.5001,0;2.6011,-.5004,0;2.6069,-1.5055,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-3.4744,3.0088,0;-4.9848,-1.8794,0;-3.4744,4.014,0;-5.8546,-2.3832,0;-1.7394,4.014,0;-6.7242,-.8819,0;-1.7394,3.0088,0;-5.8544,-.3781,0;-.0157,3.311,0;-4.7288,.9619,0;3.4728,-3.0056,0;3.4657,.0021,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.9891,-.8794,0;-2.6069,4.5217,0;-6.7287,-1.887,0;4.3303,.5045,0;3.4729,-2.0056,0;-.8749,2.0102,0;.4295,-1.7494,0;1.7319,-2.5028,0;.4316,1.2558,0;1.73,.5023,0;-3.6445,2.5386,0;-3.9669,3.0951,0;-4.4927,-1.7909,0;-4.8126,-2.3488,0;-3.9666,3.9262,0;-3.6473,4.4832,0;-5.5319,-2.7651,0;-6.1739,-2.7679,0;-1.5665,4.4832,0;-1.2472,3.9262,0;-7.2168,-.9675,0;-6.895,-.4119,0;-1.5693,2.5386,0;-6.176,.0048,0;-.102,3.8035,0;.0707,2.8185,0;.4768,3.3974,0;-4.346,.6404,0;-5.1117,1.2835,0;-4.4073,1.3448,0;2.9728,-3.0055,0;3.9728,-3.0057,0;3.4727,-3.5056,0;3.7169,-.4302,0;3.2145,.4344,0;4.764,.2558,0;

Duplicates DB12774

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12774.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12774.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12774.sdf

Formula	C₂₅H₃₁N₅O₄
MW	465.55
InChIKey	KVLFRAWTRWDEDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.7729
PSA	93.07
MR	136.457
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.69201
PM7_Total_Energy_ev	-5599.36206
PM7_Electronic_Energy_ev	-52079.64223
PM7_Dipole_Debye	3.9612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	466.88
PM7_COSMO_Volue_cubic_ang	552.41
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.9460956175298807
OPENEYE_Name	[5-[2,4-bis[(3~{S},4~{R})-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-phenyl]methanol
SMILES	c1cc(nc2c1c(nc(n2)N3CCOCC3C)N4CCOCC4C)c5ccc(c(c5)CO)OC
Canonical_SMILES	OCc1cc(ccc1OC)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
InChI	1/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3
InChI_3D	1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
AuxInfo	1/0/N:22,23,24,2,1,4,3,14,15,16,17,5,25,18,19,20,21,7,8,6,10,9,11,12,13,26,27,28,29,30,33,34,31,32/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s2d5;s5;s3d8;s4s7;d6;s6;;;;s14;s15;;;s18;s19;s20;s21;;s8;d10s11;s11d13;d12s13;s12s14s20;s13s15s21;s16s18;s17s19;s25;s9s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;/rC:-.8736,1.5102,0;.8629,-1.5001,0;1.7334,-2.0028,0;-.0013,1.0057,0;1.7306,.0023,0;-1.739,1.0035,0;.866,-.5001,0;2.6011,-.5004,0;2.6069,-1.5055,0;;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-3.4744,3.0088,0;-4.9848,-1.8794,0;-3.4744,4.014,0;-5.8546,-2.3832,0;-1.7394,4.014,0;-6.7242,-.8819,0;-1.7394,3.0088,0;-5.8544,-.3781,0;-.0157,3.311,0;-4.7288,.9619,0;3.4728,-3.0056,0;3.4657,.0021,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.9891,-.8794,0;-2.6069,4.5217,0;-6.7287,-1.887,0;4.3303,.5045,0;3.4729,-2.0056,0;-.8749,2.0102,0;.4295,-1.7494,0;1.7319,-2.5028,0;.4316,1.2558,0;1.73,.5023,0;-3.6445,2.5386,0;-3.9669,3.0951,0;-4.4927,-1.7909,0;-4.8126,-2.3488,0;-3.9666,3.9262,0;-3.6473,4.4832,0;-5.5319,-2.7651,0;-6.1739,-2.7679,0;-1.5665,4.4832,0;-1.2472,3.9262,0;-7.2168,-.9675,0;-6.895,-.4119,0;-1.5693,2.5386,0;-6.176,.0048,0;-.102,3.8035,0;.0707,2.8185,0;.4768,3.3974,0;-4.346,.6404,0;-5.1117,1.2835,0;-4.4073,1.3448,0;2.9728,-3.0055,0;3.9728,-3.0057,0;3.4727,-3.5056,0;3.7169,-.4302,0;3.2145,.4344,0;4.764,.2558,0;
Duplicates	DB12774
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12774.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12774.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12774.sdf