CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03777_p0 (4060)

Formula C₂₅H₂₄N₄O₂

MW 412.49

InChIKey QMGUOJYZJKLOLH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

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 3.59

logP 3.9703

PSA 70.13

MR 127.167

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.69224

PM7_Total_Energy_ev -4728.37768

PM7_Electronic_Energy_ev -44131.62182

PM7_Dipole_Debye 5.00991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.298

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 384.95

PM7_COSMO_Volue_cubic_ang 503.6

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.298

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 3.249639038953654

OPENEYE_Name 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1~{H}-indol-3-yl)pyrrole-2,5-dione

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

Canonical_SMILES CN(CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C

InChI 1/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/f/h27H

InChI_3D 1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

AuxInfo 1/1/N:21,22,1,2,3,4,23,5,6,7,8,25,24,9,10,11,12,13,14,15,16,17,18,19,20,26,28,29,27,30,31/E:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;;;s23;s23;s9s15;s10s16s24;s19s20;s21s22s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:;7.1267,-2.3177,0;0,1.0058,0;7.718,-1.5041,0;.868,-.4978,0;6.1319,-2.2101,0;.868,1.5138,0;7.3146,-.5829,0;3.2858,.5023,0;4.7641,.0205,0;1.736,-.0012,0;5.7217,-1.298,0;2.6938,-.3125,0;4.7639,-.9867,0;1.736,1.0058,0;6.3138,-.4835,0;3.0028,-1.2636,0;3.9548,-1.5743,0;2.416,-2.0733,0;3.9559,-2.5759,0;6.2899,4.8786,0;7.937,4.343,0;6.3404,2.2333,0;6.0312,1.2823,0;6.6496,3.1843,0;2.6938,1.3169,0;5.7219,.3313,0;3.0002,-2.8854,0;6.9588,4.1353,0;1.416,-2.0715,0;4.7649,-3.1637,0;-.4327,-.2506,0;7.3293,-2.7748,0;-.4337,1.2545,0;8.2151,-1.558,0;.8677,-.9978,0;5.8381,-2.6147,0;.868,2.0138,0;7.6086,-.1784,0;3.7858,.5023,0;4.3597,.3145,0;5.9182,4.5441,0;6.6615,5.2131,0;5.9554,5.2502,0;7.8332,4.8321,0;8.0409,3.8539,0;8.4261,4.4468,0;6.8159,2.0787,0;5.8649,2.3879,0;5.5557,1.4369,0;6.5067,1.1277,0;7.1251,3.0297,0;6.1741,3.3389,0;2.8483,1.7924,0;2.8443,-3.3605,0;

Duplicates DB03777_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p0.sdf

Formula	C₂₅H₂₄N₄O₂
MW	412.49
InChIKey	QMGUOJYZJKLOLH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
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	3.59
logP	3.9703
PSA	70.13
MR	127.167
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.69224
PM7_Total_Energy_ev	-4728.37768
PM7_Electronic_Energy_ev	-44131.62182
PM7_Dipole_Debye	5.00991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.298
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	384.95
PM7_COSMO_Volue_cubic_ang	503.6
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.298
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	3.249639038953654
OPENEYE_Name	3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1~{H}-indol-3-yl)pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN(C)C
Canonical_SMILES	CN(CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C
InChI	1/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/f/h27H
InChI_3D	1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
AuxInfo	1/1/N:21,22,1,2,3,4,23,5,6,7,8,25,24,9,10,11,12,13,14,15,16,17,18,19,20,26,28,29,27,30,31/E:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;;;s23;s23;s9s15;s10s16s24;s19s20;s21s22s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:;7.1267,-2.3177,0;0,1.0058,0;7.718,-1.5041,0;.868,-.4978,0;6.1319,-2.2101,0;.868,1.5138,0;7.3146,-.5829,0;3.2858,.5023,0;4.7641,.0205,0;1.736,-.0012,0;5.7217,-1.298,0;2.6938,-.3125,0;4.7639,-.9867,0;1.736,1.0058,0;6.3138,-.4835,0;3.0028,-1.2636,0;3.9548,-1.5743,0;2.416,-2.0733,0;3.9559,-2.5759,0;6.2899,4.8786,0;7.937,4.343,0;6.3404,2.2333,0;6.0312,1.2823,0;6.6496,3.1843,0;2.6938,1.3169,0;5.7219,.3313,0;3.0002,-2.8854,0;6.9588,4.1353,0;1.416,-2.0715,0;4.7649,-3.1637,0;-.4327,-.2506,0;7.3293,-2.7748,0;-.4337,1.2545,0;8.2151,-1.558,0;.8677,-.9978,0;5.8381,-2.6147,0;.868,2.0138,0;7.6086,-.1784,0;3.7858,.5023,0;4.3597,.3145,0;5.9182,4.5441,0;6.6615,5.2131,0;5.9554,5.2502,0;7.8332,4.8321,0;8.0409,3.8539,0;8.4261,4.4468,0;6.8159,2.0787,0;5.8649,2.3879,0;5.5557,1.4369,0;6.5067,1.1277,0;7.1251,3.0297,0;6.1741,3.3389,0;2.8483,1.7924,0;2.8443,-3.3605,0;
Duplicates	DB03777_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p0.sdf