CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11775_p0 (9481)

Formula C₂₅H₃₀N₈OS

MW 490.63

InChIKey AYCPARAPKDAOEN-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.9314

PSA 130.31

MR 143.005

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.83188

PM7_Total_Energy_ev -5435.04334

PM7_Electronic_Energy_ev -52153.25875

PM7_Dipole_Debye 4.85641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 501.24

PM7_COSMO_Volue_cubic_ang 590.97

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.971245665510803

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

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

Canonical_SMILES CN(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)/f/h28-30H

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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2945,12.666,0;1.0429,12.0028,0;-.6559,12.355,0;.8389,11.0185,0;-.86,11.3707,0;2.6938,-.3125,0;3.2858,.5023,0;-.1024,4.0084,0;-.1136,10.6975,0;1.736,-.0012,0;1.736,1.0058,0;-1.0806,4.2163,0;.002,3.0138,0;.868,1.5138,0;;.0747,7.3394,0;.396,4.8819,0;-1.1972,5.212,0;-1.5143,-.8772,0;-2.9054,4.8318,0;-1.5132,6.1608,0;-3.0926,8.6434,0;-2.741,10.3394,0;-1.448,9.1869,0;-.4688,8.9839,0;.868,-.4978,0;0,1.0058,0;-.9115,2.607,0;-1.5806,3.3503,0;-.2805,5.6258,0;.868,2.5138,0;-.6718,8.0047,0;-2.4272,9.3899,0;1.0242,7.6532,0;2.6938,1.3169,0;.396,13.1556,0;1.5175,12.1604,0;-1.0287,12.6882,0;1.2131,10.6869,0;-1.3352,11.2152,0;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;-2.7193,8.3107,0;-3.4658,8.9761,0;-3.4253,8.2701,0;-3.2157,10.1825,0;-2.2662,10.4963,0;-2.8979,10.8141,0;-1.5495,8.6973,0;-1.3465,9.6765,0;.0208,8.8824,0;-2.0779,3.2981,0;1.301,2.7638,0;-1.1466,7.8478,0;

Duplicates DB11775_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p0.sdf

Formula	C₂₅H₃₀N₈OS
MW	490.63
InChIKey	AYCPARAPKDAOEN-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.9314
PSA	130.31
MR	143.005
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.83188
PM7_Total_Energy_ev	-5435.04334
PM7_Electronic_Energy_ev	-52153.25875
PM7_Dipole_Debye	4.85641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	501.24
PM7_COSMO_Volue_cubic_ang	590.97
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.971245665510803
OPENEYE_Name	~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILES	c1ccc(cc1)C(CN(C)C)NC(=O)N2Cc3c([nH]nc3Nc4c5c(ccs5)nc(n4)C)C2(C)C
Canonical_SMILES	CN(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)/f/h28-30H
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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2945,12.666,0;1.0429,12.0028,0;-.6559,12.355,0;.8389,11.0185,0;-.86,11.3707,0;2.6938,-.3125,0;3.2858,.5023,0;-.1024,4.0084,0;-.1136,10.6975,0;1.736,-.0012,0;1.736,1.0058,0;-1.0806,4.2163,0;.002,3.0138,0;.868,1.5138,0;;.0747,7.3394,0;.396,4.8819,0;-1.1972,5.212,0;-1.5143,-.8772,0;-2.9054,4.8318,0;-1.5132,6.1608,0;-3.0926,8.6434,0;-2.741,10.3394,0;-1.448,9.1869,0;-.4688,8.9839,0;.868,-.4978,0;0,1.0058,0;-.9115,2.607,0;-1.5806,3.3503,0;-.2805,5.6258,0;.868,2.5138,0;-.6718,8.0047,0;-2.4272,9.3899,0;1.0242,7.6532,0;2.6938,1.3169,0;.396,13.1556,0;1.5175,12.1604,0;-1.0287,12.6882,0;1.2131,10.6869,0;-1.3352,11.2152,0;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;-2.7193,8.3107,0;-3.4658,8.9761,0;-3.4253,8.2701,0;-3.2157,10.1825,0;-2.2662,10.4963,0;-2.8979,10.8141,0;-1.5495,8.6973,0;-1.3465,9.6765,0;.0208,8.8824,0;-2.0779,3.2981,0;1.301,2.7638,0;-1.1466,7.8478,0;
Duplicates	DB11775_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11775_p0.sdf