CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16216_p0 (12919)

Formula C₃₀H₃₄N₈O₃

MW 554.65

InChIKey RRMJMHOQSALEJJ-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.79

logP 4.3152

PSA 109.67

MR 162.474

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.04845

PM7_Total_Energy_ev -6515.54193

PM7_Electronic_Energy_ev -66715.43958

PM7_Dipole_Debye 7.07472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 548.19

PM7_COSMO_Volue_cubic_ang 667.47

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 2.688003355704698

OPENEYE_Name ~{N}-[5-[[4-[4-[(dimethylamino)methyl]-3-phenyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholino-phenyl]prop-2-enamide

SMILES c1ccc(cc1)c2c(cn(n2)c3ccnc(n3)Nc4cc(c(cc4OC)N5CCOCC5)NC(=O)C=C)CN(C)C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)n2cc(c(n2)c2ccccc2)CN(C)C)c(cc1N1CCOCC1)OC

InChI 1/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)/f/h32-33H

InChI_3D 1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)

AuxInfo 1/1/N:20,27,28,29,21,1,2,3,4,5,6,9,23,24,25,26,8,7,30,10,11,12,14,15,13,16,18,22,17,19,31,37,36,33,32,38,35,34,39,41,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;;d4s5;d10;d7;d8s13;s8;s7d15;s11s12;s6;;;d20;s21;;;s23;s24;;;;s12;s9d19;d17;d18s19;s10s18s32;s13s23s24;s15s19;s14s22;s27s28s30;d22;s25s26;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s36;s37;/rC:-1.396,-5.4775,0;-1.8071,-4.5658,0;-.4016,-5.5831,0;-1.2177,-3.7515,0;.1878,-4.7688,0;;5.2018,.99,0;3.461,-.0051,0;0,1.0051,0;1.6771,-2.0871,0;-.2173,-3.8489,0;1.3689,-3.04,0;5.1959,-.0152,0;4.3256,-.5076,0;3.4668,1.0001,0;4.3373,1.5027,0;.369,-3.0388,0;.8674,-.4976,0;1.7348,1.0051,0;6.0401,-3.5177,0;5.177,-3.0127,0;5.1828,-2.0127,0;7.5733,-.405,0;6.6949,-1.9012,0;8.4401,-.914,0;7.5617,-2.4102,0;2.138,-5.5716,0;3.5392,-4.5534,0;3.48,3.0078,0;1.9568,-3.849,0;.8674,1.5126,0;.0553,-2.0889,0;1.7348,0,0;.8674,-1.4976,0;6.7051,-.9012,0;2.6023,1.5026,0;4.3197,-1.5076,0;2.5447,-4.658,0;6.0517,-1.5177,0;8.4387,-1.9191,0;4.3431,2.5027,0;-1.6892,-5.8825,0;-2.3045,-4.5152,0;-.1981,-6.0398,0;-1.4233,-3.2957,0;.685,-4.8216,0;-.4327,-.2506,0;5.637,1.2361,0;3.0269,-.2532,0;-.4337,1.2538,0;2.1526,-1.9325,0;6.0371,-4.0177,0;6.4745,-3.2702,0;4.7425,-3.2601,0;7.254,-.0203,0;7.8971,-.0241,0;6.52,-2.3696,0;6.2033,-1.8099,0;8.6137,-.445,0;8.9323,-1.0025,0;7.8788,-2.7968,0;7.2368,-2.7902,0;2.5948,-5.7749,0;1.6812,-5.3682,0;1.9347,-6.0283,0;3.5915,-5.0506,0;3.4869,-4.0561,0;4.0364,-4.501,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;1.5523,-4.1429,0;2.3613,-3.5551,0;2.6037,2.0026,0;3.8852,-1.7551,0;

Duplicates DB16216_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16216_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16216_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16216_p0.sdf

Formula	C₃₀H₃₄N₈O₃
MW	554.65
InChIKey	RRMJMHOQSALEJJ-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.79
logP	4.3152
PSA	109.67
MR	162.474
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.04845
PM7_Total_Energy_ev	-6515.54193
PM7_Electronic_Energy_ev	-66715.43958
PM7_Dipole_Debye	7.07472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	548.19
PM7_COSMO_Volue_cubic_ang	667.47
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	2.688003355704698
OPENEYE_Name	~{N}-[5-[[4-[4-[(dimethylamino)methyl]-3-phenyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholino-phenyl]prop-2-enamide
SMILES	c1ccc(cc1)c2c(cn(n2)c3ccnc(n3)Nc4cc(c(cc4OC)N5CCOCC5)NC(=O)C=C)CN(C)C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2nccc(n2)n2cc(c(n2)c2ccccc2)CN(C)C)c(cc1N1CCOCC1)OC
InChI	1/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)/f/h32-33H
InChI_3D	1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)
AuxInfo	1/1/N:20,27,28,29,21,1,2,3,4,5,6,9,23,24,25,26,8,7,30,10,11,12,14,15,13,16,18,22,17,19,31,37,36,33,32,38,35,34,39,41,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;;d4s5;d10;d7;d8s13;s8;s7d15;s11s12;s6;;;d20;s21;;;s23;s24;;;;s12;s9d19;d17;d18s19;s10s18s32;s13s23s24;s15s19;s14s22;s27s28s30;d22;s25s26;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s36;s37;/rC:-1.396,-5.4775,0;-1.8071,-4.5658,0;-.4016,-5.5831,0;-1.2177,-3.7515,0;.1878,-4.7688,0;;5.2018,.99,0;3.461,-.0051,0;0,1.0051,0;1.6771,-2.0871,0;-.2173,-3.8489,0;1.3689,-3.04,0;5.1959,-.0152,0;4.3256,-.5076,0;3.4668,1.0001,0;4.3373,1.5027,0;.369,-3.0388,0;.8674,-.4976,0;1.7348,1.0051,0;6.0401,-3.5177,0;5.177,-3.0127,0;5.1828,-2.0127,0;7.5733,-.405,0;6.6949,-1.9012,0;8.4401,-.914,0;7.5617,-2.4102,0;2.138,-5.5716,0;3.5392,-4.5534,0;3.48,3.0078,0;1.9568,-3.849,0;.8674,1.5126,0;.0553,-2.0889,0;1.7348,0,0;.8674,-1.4976,0;6.7051,-.9012,0;2.6023,1.5026,0;4.3197,-1.5076,0;2.5447,-4.658,0;6.0517,-1.5177,0;8.4387,-1.9191,0;4.3431,2.5027,0;-1.6892,-5.8825,0;-2.3045,-4.5152,0;-.1981,-6.0398,0;-1.4233,-3.2957,0;.685,-4.8216,0;-.4327,-.2506,0;5.637,1.2361,0;3.0269,-.2532,0;-.4337,1.2538,0;2.1526,-1.9325,0;6.0371,-4.0177,0;6.4745,-3.2702,0;4.7425,-3.2601,0;7.254,-.0203,0;7.8971,-.0241,0;6.52,-2.3696,0;6.2033,-1.8099,0;8.6137,-.445,0;8.9323,-1.0025,0;7.8788,-2.7968,0;7.2368,-2.7902,0;2.5948,-5.7749,0;1.6812,-5.3682,0;1.9347,-6.0283,0;3.5915,-5.0506,0;3.4869,-4.0561,0;4.0364,-4.501,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;1.5523,-4.1429,0;2.3613,-3.5551,0;2.6037,2.0026,0;3.8852,-1.7551,0;
Duplicates	DB16216_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16216_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16216_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16216_p0.sdf