CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13072_p7 (10836)

Formula C₂₄H₃₃N₆O₃

MW 453.56

InChIKey RGJOJUGRHPQXGF-IQSIPYKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.948

PSA 93.05

MR 134.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.76581

PM7_Total_Energy_ev -5388.65617

PM7_Electronic_Energy_ev -49397.51368

PM7_Dipole_Debye 19.94819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.781

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 470.65

PM7_COSMO_Volue_cubic_ang 549.77

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 10.781

PM7_Energy_Gap_ev 6.991

PM7_Global_Hardness_ev 3.4955

PM7_Global_Softness_ev 0.286082105564297

PM7_Chemical_Potential_ev -7.2855

PM7_Electronigativity_ev 7.2855

PM7_Back_Donation_Energy_ev -0.873875

PM7_Electrophilicity_ev 7.592405986268059

OPENEYE_Name 1-ethyl-3-[4-[(7~{R})-4-[(3~{S},4~{R})-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-2-yl]phenyl]urea

SMILES c1cc(ccc1c2nc3c(c(n2)N4CCOCC4C)CC[NH+](C3)C5COC5)NC(=O)NCC

Canonical_SMILES CCNC(=O)Nc1ccc(cc1)c1nc2C[N@@H+](CCc2c(n1)N1CCOC[C@@H]1C)C1COC1

InChI 1/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/p+1/fC24H33N6O3/h25-26,29H/q+1

InChI_3D 1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/p+1/t16-/m0/s1

AuxInfo 1/1/N:23,22,24,1,2,3,4,12,14,15,16,13,19,17,18,21,5,7,20,6,8,10,9,11,30,29,25,26,28,27,31,32,33/E:(4,5)(6,7)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s5;;s6;s8;s12;;s15;;;;s17s18;s19;s21;;s23;s8d10;d9s10;s9s15s21;s13s14s20;s7s11;s11s24;d11;s16s19;s17s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s28;/rC:-.8675,2.5032,0;-1.7306,.9982,0;-1.7394,3.0033,0;-2.6026,1.4982,0;-.8675,1.5032,0;1.7371,0,0;-2.6114,2.5034,0;1.7358,1.0057,0;.8679,-.4978,0;0,1.0057,0;-4.3435,2.4983,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;1.7347,-2.7456,0;1.7343,-3.7508,0;4.4142,3.5919,0;5.0117,2.3103,0;-.0007,-3.7502,0;4.0722,2.6523,0;-.0003,-2.745,0;-.5951,-1.0992,0;-6.9401,1.9908,0;-6.0755,2.4933,0;.8679,1.5135,0;;.8673,-2.2478,0;3.4735,1.0079,0;-3.4789,3.0008,0;-5.2109,2.9958,0;-4.3406,1.4983,0;.8667,-4.2582,0;5.3538,3.2498,0;-.4348,2.7538,0;-1.7284,.4982,0;-1.7394,3.5033,0;-3.0341,1.2457,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.9049,-2.2755,0;2.2271,-2.8321,0;2.2266,-3.6631,0;1.9071,-4.22,0;3.9444,3.7629,0;4.5853,4.0617,0;5.4816,2.1392,0;4.8407,1.8404,0;-.1737,-4.2193,0;-.4929,-3.6623,0;3.6023,2.8234,0;-.4928,-2.8312,0;-1.0654,-1.2692,0;-.1249,-.9293,0;-.7651,-.629,0;-7.1913,2.4231,0;-6.6888,1.5585,0;-7.3724,1.7396,0;-5.8243,2.061,0;-6.3268,2.9256,0;-3.4803,3.5008,0;-5.2124,3.4958,0;3.966,.9214,0;

Duplicates DB13072_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p7.sdf

Formula	C₂₄H₃₃N₆O₃
MW	453.56
InChIKey	RGJOJUGRHPQXGF-IQSIPYKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.948
PSA	93.05
MR	134.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.76581
PM7_Total_Energy_ev	-5388.65617
PM7_Electronic_Energy_ev	-49397.51368
PM7_Dipole_Debye	19.94819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.781
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	470.65
PM7_COSMO_Volue_cubic_ang	549.77
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	10.781
PM7_Energy_Gap_ev	6.991
PM7_Global_Hardness_ev	3.4955
PM7_Global_Softness_ev	0.286082105564297
PM7_Chemical_Potential_ev	-7.2855
PM7_Electronigativity_ev	7.2855
PM7_Back_Donation_Energy_ev	-0.873875
PM7_Electrophilicity_ev	7.592405986268059
OPENEYE_Name	1-ethyl-3-[4-[(7~{R})-4-[(3~{S},4~{R})-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-2-yl]phenyl]urea
SMILES	c1cc(ccc1c2nc3c(c(n2)N4CCOCC4C)CC[NH+](C3)C5COC5)NC(=O)NCC
Canonical_SMILES	CCNC(=O)Nc1ccc(cc1)c1nc2C[N@@H+](CCc2c(n1)N1CCOC[C@@H]1C)C1COC1
InChI	1/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/p+1/fC24H33N6O3/h25-26,29H/q+1
InChI_3D	1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/p+1/t16-/m0/s1
AuxInfo	1/1/N:23,22,24,1,2,3,4,12,14,15,16,13,19,17,18,21,5,7,20,6,8,10,9,11,30,29,25,26,28,27,31,32,33/E:(4,5)(6,7)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s5;;s6;s8;s12;;s15;;;;s17s18;s19;s21;;s23;s8d10;d9s10;s9s15s21;s13s14s20;s7s11;s11s24;d11;s16s19;s17s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s28;/rC:-.8675,2.5032,0;-1.7306,.9982,0;-1.7394,3.0033,0;-2.6026,1.4982,0;-.8675,1.5032,0;1.7371,0,0;-2.6114,2.5034,0;1.7358,1.0057,0;.8679,-.4978,0;0,1.0057,0;-4.3435,2.4983,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;1.7347,-2.7456,0;1.7343,-3.7508,0;4.4142,3.5919,0;5.0117,2.3103,0;-.0007,-3.7502,0;4.0722,2.6523,0;-.0003,-2.745,0;-.5951,-1.0992,0;-6.9401,1.9908,0;-6.0755,2.4933,0;.8679,1.5135,0;;.8673,-2.2478,0;3.4735,1.0079,0;-3.4789,3.0008,0;-5.2109,2.9958,0;-4.3406,1.4983,0;.8667,-4.2582,0;5.3538,3.2498,0;-.4348,2.7538,0;-1.7284,.4982,0;-1.7394,3.5033,0;-3.0341,1.2457,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.9049,-2.2755,0;2.2271,-2.8321,0;2.2266,-3.6631,0;1.9071,-4.22,0;3.9444,3.7629,0;4.5853,4.0617,0;5.4816,2.1392,0;4.8407,1.8404,0;-.1737,-4.2193,0;-.4929,-3.6623,0;3.6023,2.8234,0;-.4928,-2.8312,0;-1.0654,-1.2692,0;-.1249,-.9293,0;-.7651,-.629,0;-7.1913,2.4231,0;-6.6888,1.5585,0;-7.3724,1.7396,0;-5.8243,2.061,0;-6.3268,2.9256,0;-3.4803,3.5008,0;-5.2124,3.4958,0;3.966,.9214,0;
Duplicates	DB13072_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13072_p7.sdf