CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06486_p7 (5881)

Formula C₃₂H₃₀N₅O₂

MW 516.62

InChIKey AXRCEOKUDYDWLF-PRJCQWQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.4132

PSA 73.36

MR 161.921

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.11384

PM7_Total_Energy_ev -5848.70043

PM7_Electronic_Energy_ev -59159.16932

PM7_Dipole_Debye 21.2523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 500.32

PM7_COSMO_Volue_cubic_ang 627.26

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 5.77

PM7_Global_Hardness_ev 2.885

PM7_Global_Softness_ev 0.3466204506065858

PM7_Chemical_Potential_ev -7.08

PM7_Electronigativity_ev 7.08

PM7_Back_Donation_Energy_ev -0.72125

PM7_Electrophilicity_ev 8.687417677642982

OPENEYE_Name 3-(1-methylindol-3-yl)-4-[1-[1-(2-pyridylmethyl)piperidin-1-ium-4-yl]indol-3-yl]pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(cn2C3CC[NH+](CC3)Cc4ccccn4)C5=C(C(=O)NC5=O)c6cn(c7c6cccc7)C

Canonical_SMILES O=C1NC(=O)C(=C1c1cn(c2c1cccc2)[C@@H]1CC[N@H+](CC1)Cc1ccccn1)c1cn(c2c1cccc2)C

InChI 1/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)/p+1/fC32H30N5O2/h34,36H/q+1

InChI_3D 1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)/p+1

AuxInfo 1/1/N:31,2,1,4,3,5,6,11,8,7,10,9,26,27,12,28,29,32,14,13,21,30,16,15,18,17,20,19,23,22,25,24,33,36,35,37,34,39,38/E:(13,14)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;;;d7;d8;d13s15;d14s16;d9s15;d10s16;d11;s17;s18d22;s22;s23;;;s26;s27;s26s27;;s21;d12s21;s13s19s30;s14s20s31;s24s25;s28s29s32;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s36;s37;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;4.637,8.6123,0;3.9744,9.3613,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;4.3251,7.6621,0;2.9899,9.1581,0;3.2858,.5023,0;4.9959,-.6928,0;1.736,-.0012,0;5.9535,-2.0113,0;2.6938,-.3125,0;4.9957,-1.7,0;1.736,1.0058,0;6.5455,-1.1968,0;3.3407,7.4589,0;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;3.8533,3.7669,0;2.244,3.1185,0;3.4776,4.6993,0;1.8683,4.0509,0;3.2346,2.9813,0;6.4948,1.2823,0;3.0289,6.5087,0;2.6681,8.2058,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;2.4832,4.846,0;1.6478,-2.7848,0;4.9967,-3.877,0;-.4327,-.2506,0;7.561,-3.4881,0;-.4337,1.2545,0;8.4469,-2.2713,0;5.1266,8.7134,0;4.1324,9.8357,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;4.658,7.2891,0;2.6586,9.5326,0;3.7858,.5023,0;4.5914,-.3988,0;4.1868,3.3944,0;4.2778,4.0311,0;1.7549,3.0145,0;2.2619,2.6188,0;3.967,4.8018,0;3.4626,5.199,0;1.5327,4.4214,0;1.4446,3.7855,0;3.6756,2.7457,0;6.9703,1.1276,0;6.0193,1.4369,0;6.6494,1.7578,0;2.5538,6.6646,0;3.504,6.3528,0;3.076,-4.0738,0;2.0415,5.0803,0;

Duplicates DB06486_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p7.sdf

Formula	C₃₂H₃₀N₅O₂
MW	516.62
InChIKey	AXRCEOKUDYDWLF-PRJCQWQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.4132
PSA	73.36
MR	161.921
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.11384
PM7_Total_Energy_ev	-5848.70043
PM7_Electronic_Energy_ev	-59159.16932
PM7_Dipole_Debye	21.2523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	500.32
PM7_COSMO_Volue_cubic_ang	627.26
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	5.77
PM7_Global_Hardness_ev	2.885
PM7_Global_Softness_ev	0.3466204506065858
PM7_Chemical_Potential_ev	-7.08
PM7_Electronigativity_ev	7.08
PM7_Back_Donation_Energy_ev	-0.72125
PM7_Electrophilicity_ev	8.687417677642982
OPENEYE_Name	3-(1-methylindol-3-yl)-4-[1-[1-(2-pyridylmethyl)piperidin-1-ium-4-yl]indol-3-yl]pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(cn2C3CC[NH+](CC3)Cc4ccccn4)C5=C(C(=O)NC5=O)c6cn(c7c6cccc7)C
Canonical_SMILES	O=C1NC(=O)C(=C1c1cn(c2c1cccc2)[C@@H]1CC[N@H+](CC1)Cc1ccccn1)c1cn(c2c1cccc2)C
InChI	1/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)/p+1/fC32H30N5O2/h34,36H/q+1
InChI_3D	1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)/p+1
AuxInfo	1/1/N:31,2,1,4,3,5,6,11,8,7,10,9,26,27,12,28,29,32,14,13,21,30,16,15,18,17,20,19,23,22,25,24,33,36,35,37,34,39,38/E:(13,14)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;;;d7;d8;d13s15;d14s16;d9s15;d10s16;d11;s17;s18d22;s22;s23;;;s26;s27;s26s27;;s21;d12s21;s13s19s30;s14s20s31;s24s25;s28s29s32;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s36;s37;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;4.637,8.6123,0;3.9744,9.3613,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;4.3251,7.6621,0;2.9899,9.1581,0;3.2858,.5023,0;4.9959,-.6928,0;1.736,-.0012,0;5.9535,-2.0113,0;2.6938,-.3125,0;4.9957,-1.7,0;1.736,1.0058,0;6.5455,-1.1968,0;3.3407,7.4589,0;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;3.8533,3.7669,0;2.244,3.1185,0;3.4776,4.6993,0;1.8683,4.0509,0;3.2346,2.9813,0;6.4948,1.2823,0;3.0289,6.5087,0;2.6681,8.2058,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;2.4832,4.846,0;1.6478,-2.7848,0;4.9967,-3.877,0;-.4327,-.2506,0;7.561,-3.4881,0;-.4337,1.2545,0;8.4469,-2.2713,0;5.1266,8.7134,0;4.1324,9.8357,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;4.658,7.2891,0;2.6586,9.5326,0;3.7858,.5023,0;4.5914,-.3988,0;4.1868,3.3944,0;4.2778,4.0311,0;1.7549,3.0145,0;2.2619,2.6188,0;3.967,4.8018,0;3.4626,5.199,0;1.5327,4.4214,0;1.4446,3.7855,0;3.6756,2.7457,0;6.9703,1.1276,0;6.0193,1.4369,0;6.6494,1.7578,0;2.5538,6.6646,0;3.504,6.3528,0;3.076,-4.0738,0;2.0415,5.0803,0;
Duplicates	DB06486_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p7.sdf