CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07456_p0 (6903)

Formula C₂₇H₂₆N₄O₂

MW 438.53

InChIKey LBFDERUQORUFIN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.4408

PSA 70.13

MR 138.582

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.50459

PM7_Total_Energy_ev -5001.11989

PM7_Electronic_Energy_ev -47102.44442

PM7_Dipole_Debye 4.79726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 425.04

PM7_COSMO_Volue_cubic_ang 532.73

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 3.190439345314506

OPENEYE_Name 3-(1~{H}-indol-3-yl)-4-[1-[2-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]ethyl]indol-3-yl]pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC6CCCN6C

Canonical_SMILES CN1CCC[C@@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2

InChI 1/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/f/h29H

InChI_3D 1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,21,22,5,6,7,8,26,23,27,9,10,24,11,12,13,14,15,16,17,18,19,20,28,30,31,29,32,33/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s21;s21;s22;;s24;s26;s9s15;s10s16s27;s19s20;s23s24s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;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;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;8.7,3.5202,0;8.0284,2.7773,0;8.1995,4.3859,0;7.1133,3.1842,0;6.479,4.8549,0;6.5721,1.52,0;6.2629,.569,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;7.2198,4.1832,0;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;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;9.0342,3.1483,0;9.1046,3.814,0;7.7783,2.3444,0;8.4326,2.4829,0;8.6565,4.5886,0;8.0466,4.8619,0;6.6243,3.2886,0;6.8149,5.2253,0;6.1432,4.4845,0;6.1086,5.1907,0;6.0966,1.6746,0;7.0476,1.3654,0;5.7874,.7236,0;6.7384,.4144,0;2.8483,1.7924,0;3.076,-4.0738,0;

Duplicates DB07456_p0;DB07458_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p0.sdf

Formula	C₂₇H₂₆N₄O₂
MW	438.53
InChIKey	LBFDERUQORUFIN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.4408
PSA	70.13
MR	138.582
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.50459
PM7_Total_Energy_ev	-5001.11989
PM7_Electronic_Energy_ev	-47102.44442
PM7_Dipole_Debye	4.79726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	425.04
PM7_COSMO_Volue_cubic_ang	532.73
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	3.190439345314506
OPENEYE_Name	3-(1~{H}-indol-3-yl)-4-[1-[2-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]ethyl]indol-3-yl]pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC6CCCN6C
Canonical_SMILES	CN1CCC[C@@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
InChI	1/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/f/h29H
InChI_3D	1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,21,22,5,6,7,8,26,23,27,9,10,24,11,12,13,14,15,16,17,18,19,20,28,30,31,29,32,33/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s21;s21;s22;;s24;s26;s9s15;s10s16s27;s19s20;s23s24s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;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;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;8.7,3.5202,0;8.0284,2.7773,0;8.1995,4.3859,0;7.1133,3.1842,0;6.479,4.8549,0;6.5721,1.52,0;6.2629,.569,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;7.2198,4.1832,0;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;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;9.0342,3.1483,0;9.1046,3.814,0;7.7783,2.3444,0;8.4326,2.4829,0;8.6565,4.5886,0;8.0466,4.8619,0;6.6243,3.2886,0;6.8149,5.2253,0;6.1432,4.4845,0;6.1086,5.1907,0;6.0966,1.6746,0;7.0476,1.3654,0;5.7874,.7236,0;6.7384,.4144,0;2.8483,1.7924,0;3.076,-4.0738,0;
Duplicates	DB07456_p0;DB07458_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p0.sdf