CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06486_p0 (5880)

Formula C₃₂H₂₉N₅O₂

MW 515.61

InChIKey AXRCEOKUDYDWLF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.199

PSA 72.16

MR 160.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.10095

PM7_Total_Energy_ev -5841.44668

PM7_Electronic_Energy_ev -58811.16351

PM7_Dipole_Debye 2.99066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 496.97

PM7_COSMO_Volue_cubic_ang 626.02

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 3.081803269285919

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

SMILES c1ccc2c(c1)c(cn2C3CCN(CC3)Cc4ccccn4)C5=C(C(=O)NC5=O)c6cn(c7c6cccc7)C

Canonical_SMILES O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C1CCN(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)/f/h34H

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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;1.9841,8.4183,0;.9947,8.5643,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;2.3577,7.4908,0;.3728,7.7746,0;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;1.7358,6.7011,0;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;2.1095,5.7735,0;.7402,6.839,0;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;2.2934,8.8111,0;.8099,9.0288,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;2.8527,7.4199,0;-.1219,7.8476,0;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;1.6457,5.5867,0;2.5733,5.9604,0;3.076,-4.0738,0;

Duplicates DB06486_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p0.sdf

Formula	C₃₂H₂₉N₅O₂
MW	515.61
InChIKey	AXRCEOKUDYDWLF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.199
PSA	72.16
MR	160.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.10095
PM7_Total_Energy_ev	-5841.44668
PM7_Electronic_Energy_ev	-58811.16351
PM7_Dipole_Debye	2.99066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	496.97
PM7_COSMO_Volue_cubic_ang	626.02
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	3.081803269285919
OPENEYE_Name	3-(1-methylindol-3-yl)-4-[1-[1-(2-pyridylmethyl)-4-piperidyl]indol-3-yl]pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(cn2C3CCN(CC3)Cc4ccccn4)C5=C(C(=O)NC5=O)c6cn(c7c6cccc7)C
Canonical_SMILES	O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C1CCN(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)/f/h34H
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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;1.9841,8.4183,0;.9947,8.5643,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;2.3577,7.4908,0;.3728,7.7746,0;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;1.7358,6.7011,0;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;2.1095,5.7735,0;.7402,6.839,0;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;2.2934,8.8111,0;.8099,9.0288,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;2.8527,7.4199,0;-.1219,7.8476,0;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;1.6457,5.5867,0;2.5733,5.9604,0;3.076,-4.0738,0;
Duplicates	DB06486_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06486_p0.sdf