CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11775_p7 (9482)

Formula C₂₅H₃₁N₈OS

MW 491.63

InChIKey AYCPARAPKDAOEN-PTNJXVPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.5143

PSA 131.51

MR 144.263

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.05172

PM7_Total_Energy_ev -5442.69377

PM7_Electronic_Energy_ev -52514.89222

PM7_Dipole_Debye 24.44567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.141

PM7_LUMO_Energy_ev -3.198

PM7_COSMO_Area_square_ang 501.62

PM7_COSMO_Volue_cubic_ang 591.12

PM7_Electron_Affinity_ev 3.198

PM7_Ionization_Energy_ev 10.141

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -6.6695

PM7_Electronigativity_ev 6.6695

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 6.406773764943108

OPENEYE_Name [(2~{S})-2-[[6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenyl-ethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(C[NH+](C)C)NC(=O)N2Cc3c([nH]nc3Nc4c5c(ccs5)nc(n4)C)C2(C)C

Canonical_SMILES C[NH+](C[C@H](c1ccccc1)NC(=O)N1Cc2c(C1(C)C)[nH]nc2Nc1nc(C)nc2c1scc2)C

InChI 1/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/p+1/fC25H31N8OS/h28-30,32H/q+1

InChI_3D 1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/p+1/t19-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,1,2,3,4,5,6,7,17,24,15,9,8,10,25,11,12,13,14,16,18,26,27,32,31,29,28,33,30,34,35/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;d10;d8;s8;s11;;;s8;s12;s15;s18;s18;;;;s9s24;s10d15;d14s15;d13;s12s28;s16s17s18;s13s14;s16s25;s22s23s24;d16;s7s11;s1;s2;s3;s4;s5;s6;s7;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s31;s32;s33;/rC:1.8382,11.5801,0;.8878,11.269,0;2.5867,10.9168,0;.6838,10.2847,0;2.3826,9.9326,0;2.6938,-.3125,0;3.2858,.5023,0;-.1024,4.0084,0;1.4302,9.6115,0;1.736,-.0012,0;1.736,1.0058,0;-1.0806,4.2163,0;.002,3.0138,0;.868,1.5138,0;;-.0775,6.605,0;.396,4.8819,0;-1.1972,5.212,0;-1.5143,-.8772,0;-2.9054,4.8318,0;-1.5132,6.1608,0;2.8303,6.5128,0;4.0125,7.289,0;2.0541,7.695,0;1.0749,7.898,0;.868,-.4978,0;0,1.0058,0;-.9115,2.607,0;-1.5806,3.3503,0;-.2805,5.6258,0;.868,2.5138,0;.8719,6.9188,0;3.0333,7.492,0;-.824,7.2703,0;2.6938,1.3169,0;1.9397,12.0697,0;.515,11.6022,0;3.0612,11.0744,0;.2086,10.1292,0;2.7569,9.601,0;2.8483,-.788,0;3.7858,.5023,0;.7287,5.2551,0;.802,4.59,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-3.0141,5.3198,0;-2.7968,4.3437,0;-3.3935,4.7231,0;-1.9876,6.0028,0;-1.0388,6.3188,0;-1.6712,6.6352,0;2.3407,6.6143,0;3.3199,6.4113,0;2.7288,6.0232,0;3.911,6.7994,0;4.114,7.7786,0;4.5021,7.1875,0;2.1556,8.1846,0;1.9526,7.2054,0;.5853,7.9994,0;-2.0779,3.2981,0;1.301,2.7638,0;1.2452,6.5861,0;3.1348,7.9816,0;

Duplicates DB11775_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p7.sdf

Formula	C₂₅H₃₁N₈OS
MW	491.63
InChIKey	AYCPARAPKDAOEN-PTNJXVPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.5143
PSA	131.51
MR	144.263
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.05172
PM7_Total_Energy_ev	-5442.69377
PM7_Electronic_Energy_ev	-52514.89222
PM7_Dipole_Debye	24.44567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.141
PM7_LUMO_Energy_ev	-3.198
PM7_COSMO_Area_square_ang	501.62
PM7_COSMO_Volue_cubic_ang	591.12
PM7_Electron_Affinity_ev	3.198
PM7_Ionization_Energy_ev	10.141
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-6.6695
PM7_Electronigativity_ev	6.6695
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	6.406773764943108
OPENEYE_Name	[(2~{S})-2-[[6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]amino]-2-phenyl-ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C[NH+](C)C)NC(=O)N2Cc3c([nH]nc3Nc4c5c(ccs5)nc(n4)C)C2(C)C
Canonical_SMILES	C[NH+](C[C@H](c1ccccc1)NC(=O)N1Cc2c(C1(C)C)[nH]nc2Nc1nc(C)nc2c1scc2)C
InChI	1/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/p+1/fC25H31N8OS/h28-30,32H/q+1
InChI_3D	1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/p+1/t19-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,1,2,3,4,5,6,7,17,24,15,9,8,10,25,11,12,13,14,16,18,26,27,32,31,29,28,33,30,34,35/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;d10;d8;s8;s11;;;s8;s12;s15;s18;s18;;;;s9s24;s10d15;d14s15;d13;s12s28;s16s17s18;s13s14;s16s25;s22s23s24;d16;s7s11;s1;s2;s3;s4;s5;s6;s7;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s31;s32;s33;/rC:1.8382,11.5801,0;.8878,11.269,0;2.5867,10.9168,0;.6838,10.2847,0;2.3826,9.9326,0;2.6938,-.3125,0;3.2858,.5023,0;-.1024,4.0084,0;1.4302,9.6115,0;1.736,-.0012,0;1.736,1.0058,0;-1.0806,4.2163,0;.002,3.0138,0;.868,1.5138,0;;-.0775,6.605,0;.396,4.8819,0;-1.1972,5.212,0;-1.5143,-.8772,0;-2.9054,4.8318,0;-1.5132,6.1608,0;2.8303,6.5128,0;4.0125,7.289,0;2.0541,7.695,0;1.0749,7.898,0;.868,-.4978,0;0,1.0058,0;-.9115,2.607,0;-1.5806,3.3503,0;-.2805,5.6258,0;.868,2.5138,0;.8719,6.9188,0;3.0333,7.492,0;-.824,7.2703,0;2.6938,1.3169,0;1.9397,12.0697,0;.515,11.6022,0;3.0612,11.0744,0;.2086,10.1292,0;2.7569,9.601,0;2.8483,-.788,0;3.7858,.5023,0;.7287,5.2551,0;.802,4.59,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-3.0141,5.3198,0;-2.7968,4.3437,0;-3.3935,4.7231,0;-1.9876,6.0028,0;-1.0388,6.3188,0;-1.6712,6.6352,0;2.3407,6.6143,0;3.3199,6.4113,0;2.7288,6.0232,0;3.911,6.7994,0;4.114,7.7786,0;4.5021,7.1875,0;2.1556,8.1846,0;1.9526,7.2054,0;.5853,7.9994,0;-2.0779,3.2981,0;1.301,2.7638,0;1.2452,6.5861,0;3.1348,7.9816,0;
Duplicates	DB11775_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p7.sdf