CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11778_p7 (9484)

Formula C₂₆H₃₁N₆O₃

MW 475.57

InChIKey XKFTZKGMDDZMJI-QDSFINAVNA-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 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.8717

PSA 95

MR 144.847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.92696

PM7_Total_Energy_ev -5605.50148

PM7_Electronic_Energy_ev -49530.28635

PM7_Dipole_Debye 39.30823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.522

PM7_LUMO_Energy_ev -4.136

PM7_COSMO_Area_square_ang 500.21

PM7_COSMO_Volue_cubic_ang 572.6

PM7_Electron_Affinity_ev 4.136

PM7_Ionization_Energy_ev 10.522

PM7_Energy_Gap_ev 6.386

PM7_Global_Hardness_ev 3.193

PM7_Global_Softness_ev 0.31318509238960224

PM7_Chemical_Potential_ev -7.329

PM7_Electronigativity_ev 7.329

PM7_Back_Donation_Energy_ev -0.79825

PM7_Electrophilicity_ev 8.411249765111181

OPENEYE_Name ~{N}-[5-[(2~{R})-2-methoxy-2-phenyl-acetyl]-4,6-dihydro-1~{H}-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-4-ium-1-yl)benzamide

SMILES c1ccc(cc1)C(C(=O)N2Cc3c([nH]nc3NC(=O)c4ccc(cc4)N5CC[NH+](CC5)C)C2)OC

Canonical_SMILES CO[C@@H](C(=O)N1Cc2c(C1)[nH]nc2NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)C)c1ccccc1

InChI 1/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/p+1/fC26H31N6O3/h27-28,30H/q+1

InChI_3D 1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/p+1/t23-/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,6,7,4,5,8,9,22,23,20,21,18,19,12,10,13,11,14,26,15,16,17,32,28,27,31,29,30,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;s8d9;d11;s11;s10;;s11;s14;;;s20;s21;;;s12s17;d15;s14s27;s13s20s21;s17s18s19;s22s23s24;s15s16;d16;d17;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s32;s31;/rC:6.0717,-3.5088,0;6.5785,-2.6468,0;5.0716,-3.5067,0;-2.0185,-3.1038,0;-.3739,-3.6566,0;6.0803,-1.7737,0;4.5734,-2.6336,0;-2.3387,-4.0567,0;-.6941,-4.6094,0;-1.0377,-2.9086,0;1.5339,-.5155,0;5.0752,-1.7627,0;-1.6781,-4.8143,0;1.544,.4845,0;.5797,-.8148,0;-.7191,-1.9607,0;4.084,-.0256,0;2.4888,-.8311,0;2.4969,.796,0;-2.9775,-5.9575,0;-1.3331,-6.5102,0;-3.2977,-6.9102,0;-1.6533,-7.4629,0;-4.1323,-8.5771,0;6.3167,.0971,0;4.5796,-.8942,0;;.5961,.8031,0;-1.9967,-5.7622,0;3.084,-.0206,0;-2.6371,-7.6676,0;.2611,-1.7627,0;-1.3807,-1.2109,0;4.5883,.8379,0;5.4482,-.3985,0;6.3195,-3.9431,0;7.0785,-2.65,0;4.8201,-3.9388,0;-2.3487,-2.7284,0;.1161,-3.5569,0;6.3338,-1.3427,0;4.0734,-2.6326,0;-2.8291,-4.1542,0;-.3622,-4.9834,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.2937,1.2529,0;2.9306,1.0448,0;-2.989,-5.4576,0;-3.4718,-5.8825,0;-.8937,-6.749,0;-1.022,-6.1187,0;-3.7363,-6.6702,0;-3.611,-7.2999,0;-1.6389,-7.9627,0;-1.1587,-7.5365,0;-3.8724,-9.0043,0;-4.3921,-8.1499,0;-4.5594,-8.837,0;6.5645,-.3372,0;6.0689,.5313,0;6.751,.3449,0;4.1453,-1.142,0;.4464,1.2802,0;.5919,-2.1376,0;-2.4536,-8.1327,0;

Duplicates DB11778_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11778_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11778_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11778_p7.sdf

Formula	C₂₆H₃₁N₆O₃
MW	475.57
InChIKey	XKFTZKGMDDZMJI-QDSFINAVNA-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	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.8717
PSA	95
MR	144.847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.92696
PM7_Total_Energy_ev	-5605.50148
PM7_Electronic_Energy_ev	-49530.28635
PM7_Dipole_Debye	39.30823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.522
PM7_LUMO_Energy_ev	-4.136
PM7_COSMO_Area_square_ang	500.21
PM7_COSMO_Volue_cubic_ang	572.6
PM7_Electron_Affinity_ev	4.136
PM7_Ionization_Energy_ev	10.522
PM7_Energy_Gap_ev	6.386
PM7_Global_Hardness_ev	3.193
PM7_Global_Softness_ev	0.31318509238960224
PM7_Chemical_Potential_ev	-7.329
PM7_Electronigativity_ev	7.329
PM7_Back_Donation_Energy_ev	-0.79825
PM7_Electrophilicity_ev	8.411249765111181
OPENEYE_Name	~{N}-[5-[(2~{R})-2-methoxy-2-phenyl-acetyl]-4,6-dihydro-1~{H}-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-4-ium-1-yl)benzamide
SMILES	c1ccc(cc1)C(C(=O)N2Cc3c([nH]nc3NC(=O)c4ccc(cc4)N5CC[NH+](CC5)C)C2)OC
Canonical_SMILES	CO[C@@H](C(=O)N1Cc2c(C1)[nH]nc2NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)C)c1ccccc1
InChI	1/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/p+1/fC26H31N6O3/h27-28,30H/q+1
InChI_3D	1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/p+1/t23-/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,6,7,4,5,8,9,22,23,20,21,18,19,12,10,13,11,14,26,15,16,17,32,28,27,31,29,30,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;s8d9;d11;s11;s10;;s11;s14;;;s20;s21;;;s12s17;d15;s14s27;s13s20s21;s17s18s19;s22s23s24;s15s16;d16;d17;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s32;s31;/rC:6.0717,-3.5088,0;6.5785,-2.6468,0;5.0716,-3.5067,0;-2.0185,-3.1038,0;-.3739,-3.6566,0;6.0803,-1.7737,0;4.5734,-2.6336,0;-2.3387,-4.0567,0;-.6941,-4.6094,0;-1.0377,-2.9086,0;1.5339,-.5155,0;5.0752,-1.7627,0;-1.6781,-4.8143,0;1.544,.4845,0;.5797,-.8148,0;-.7191,-1.9607,0;4.084,-.0256,0;2.4888,-.8311,0;2.4969,.796,0;-2.9775,-5.9575,0;-1.3331,-6.5102,0;-3.2977,-6.9102,0;-1.6533,-7.4629,0;-4.1323,-8.5771,0;6.3167,.0971,0;4.5796,-.8942,0;;.5961,.8031,0;-1.9967,-5.7622,0;3.084,-.0206,0;-2.6371,-7.6676,0;.2611,-1.7627,0;-1.3807,-1.2109,0;4.5883,.8379,0;5.4482,-.3985,0;6.3195,-3.9431,0;7.0785,-2.65,0;4.8201,-3.9388,0;-2.3487,-2.7284,0;.1161,-3.5569,0;6.3338,-1.3427,0;4.0734,-2.6326,0;-2.8291,-4.1542,0;-.3622,-4.9834,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.2937,1.2529,0;2.9306,1.0448,0;-2.989,-5.4576,0;-3.4718,-5.8825,0;-.8937,-6.749,0;-1.022,-6.1187,0;-3.7363,-6.6702,0;-3.611,-7.2999,0;-1.6389,-7.9627,0;-1.1587,-7.5365,0;-3.8724,-9.0043,0;-4.3921,-8.1499,0;-4.5594,-8.837,0;6.5645,-.3372,0;6.0689,.5313,0;6.751,.3449,0;4.1453,-1.142,0;.4464,1.2802,0;.5919,-2.1376,0;-2.4536,-8.1327,0;
Duplicates	DB11778_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11778_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11778_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11778_p7.sdf