CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01946_p0 (2184)

Formula C₂₄H₂₂N₄O₂

MW 398.46

InChIKey UQHKJRCFSLMWIA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.0781

PSA 82.05

MR 122.266

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.80684

PM7_Total_Energy_ev -4578.5507

PM7_Electronic_Energy_ev -41713.02595

PM7_Dipole_Debye 4.83067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 373.75

PM7_COSMO_Volue_cubic_ang 478.66

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 3.216916216023908

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

SMILES c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN

Canonical_SMILES NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C

InChI 1/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)/f/h26H

InChI_3D 1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)

AuxInfo 1/1/N:21,1,2,3,4,22,5,6,7,8,24,23,9,10,11,12,13,14,15,16,17,18,19,20,28,27,25,26,29,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;;s22;s22;s9s15s21;s10s16s23;s19s20;s24;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s28;/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;3.0028,2.268,0;6.5721,1.52,0;6.2629,.569,0;6.8813,2.471,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;7.1906,3.422,0;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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.0476,1.3654,0;6.0966,1.6746,0;5.7874,.7236,0;6.7384,.4144,0;7.3568,2.3164,0;6.4058,2.6256,0;3.076,-4.0738,0;7.6797,3.5258,0;6.8561,3.7936,0;

Duplicates DB01946_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p0.sdf

Formula	C₂₄H₂₂N₄O₂
MW	398.46
InChIKey	UQHKJRCFSLMWIA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.0781
PSA	82.05
MR	122.266
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.80684
PM7_Total_Energy_ev	-4578.5507
PM7_Electronic_Energy_ev	-41713.02595
PM7_Dipole_Debye	4.83067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	373.75
PM7_COSMO_Volue_cubic_ang	478.66
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	3.216916216023908
OPENEYE_Name	3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN
Canonical_SMILES	NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
InChI	1/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)/f/h26H
InChI_3D	1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
AuxInfo	1/1/N:21,1,2,3,4,22,5,6,7,8,24,23,9,10,11,12,13,14,15,16,17,18,19,20,28,27,25,26,29,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;;s22;s22;s9s15s21;s10s16s23;s19s20;s24;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s28;/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;3.0028,2.268,0;6.5721,1.52,0;6.2629,.569,0;6.8813,2.471,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;7.1906,3.422,0;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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.0476,1.3654,0;6.0966,1.6746,0;5.7874,.7236,0;6.7384,.4144,0;7.3568,2.3164,0;6.4058,2.6256,0;3.076,-4.0738,0;7.6797,3.5258,0;6.8561,3.7936,0;
Duplicates	DB01946_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p0.sdf