CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07456_p7 (6904)

Formula C₂₇H₂₇N₄O₂

MW 439.54

InChIKey LBFDERUQORUFIN-DVHCCVSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.655

PSA 71.33

MR 139.545

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.335

PM7_Total_Energy_ev -5008.21252

PM7_Electronic_Energy_ev -47529.90104

PM7_Dipole_Debye 26.30256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev -3.974

PM7_COSMO_Area_square_ang 429.14

PM7_COSMO_Volue_cubic_ang 533.04

PM7_Electron_Affinity_ev 3.974

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 6.27

PM7_Global_Hardness_ev 3.135

PM7_Global_Softness_ev 0.3189792663476874

PM7_Chemical_Potential_ev -7.109

PM7_Electronigativity_ev 7.109

PM7_Back_Donation_Energy_ev -0.78375

PM7_Electrophilicity_ev 8.060268102073366

OPENEYE_Name 3-(1~{H}-indol-3-yl)-4-[1-[2-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-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)CCC6CCC[NH+]6C

Canonical_SMILES C[N@H+]1CCC[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)/p+1/fC27H27N4O2/h29-30H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;6.9439,4.7973,0;7.6131,4.0522,0;6.0309,4.3894,0;7.1133,3.1842,0;4.3808,3.4,0;6.5721,1.52,0;6.2629,.569,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;6.1308,3.394,0;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;7.3485,5.091,0;6.6937,5.2302,0;8.0177,3.7584,0;7.9478,4.4236,0;5.8768,4.865,0;5.5416,4.2867,0;7.5701,2.9811,0;4.3825,3.9,0;4.3791,2.9,0;3.8808,3.4017,0;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;6.0775,2.8968,0;

Duplicates DB07456_p7;DB07458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p7.sdf

Formula	C₂₇H₂₇N₄O₂
MW	439.54
InChIKey	LBFDERUQORUFIN-DVHCCVSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.655
PSA	71.33
MR	139.545
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.335
PM7_Total_Energy_ev	-5008.21252
PM7_Electronic_Energy_ev	-47529.90104
PM7_Dipole_Debye	26.30256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	-3.974
PM7_COSMO_Area_square_ang	429.14
PM7_COSMO_Volue_cubic_ang	533.04
PM7_Electron_Affinity_ev	3.974
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	6.27
PM7_Global_Hardness_ev	3.135
PM7_Global_Softness_ev	0.3189792663476874
PM7_Chemical_Potential_ev	-7.109
PM7_Electronigativity_ev	7.109
PM7_Back_Donation_Energy_ev	-0.78375
PM7_Electrophilicity_ev	8.060268102073366
OPENEYE_Name	3-(1~{H}-indol-3-yl)-4-[1-[2-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-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)CCC6CCC[NH+]6C
Canonical_SMILES	C[N@H+]1CCC[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)/p+1/fC27H27N4O2/h29-30H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;6.9439,4.7973,0;7.6131,4.0522,0;6.0309,4.3894,0;7.1133,3.1842,0;4.3808,3.4,0;6.5721,1.52,0;6.2629,.569,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;6.1308,3.394,0;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;7.3485,5.091,0;6.6937,5.2302,0;8.0177,3.7584,0;7.9478,4.4236,0;5.8768,4.865,0;5.5416,4.2867,0;7.5701,2.9811,0;4.3825,3.9,0;4.3791,2.9,0;3.8808,3.4017,0;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;6.0775,2.8968,0;
Duplicates	DB07456_p7;DB07458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07456_p7.sdf