CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07457_p0 (6905)

Formula C₂₃H₂₀N₄O₂

MW 384.44

InChIKey APYXQTXFRIDSGE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.0677

PSA 92.91

MR 117.365

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.54073

PM7_Total_Energy_ev -4428.80329

PM7_Electronic_Energy_ev -39183.38648

PM7_Dipole_Debye 4.19148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 358.18

PM7_COSMO_Volue_cubic_ang 457.5

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 3.3205462673857506

OPENEYE_Name 3-[1-(3-aminopropyl)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

Canonical_SMILES NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2

InChI 1/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/f/h26H

InChI_3D 1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)

AuxInfo 1/1/N:1,2,3,4,21,5,6,7,8,23,22,9,10,11,12,13,14,15,16,17,18,19,20,27,24,26,25,28,29/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s21;s21;s9s15;s10s16s22;s19s20;s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;/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;6.5721,1.52,0;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;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;2.8483,1.7924,0;3.076,-4.0738,0;7.6797,3.5258,0;6.8561,3.7936,0;

Duplicates DB07457_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p0.sdf

Formula	C₂₃H₂₀N₄O₂
MW	384.44
InChIKey	APYXQTXFRIDSGE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.0677
PSA	92.91
MR	117.365
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.54073
PM7_Total_Energy_ev	-4428.80329
PM7_Electronic_Energy_ev	-39183.38648
PM7_Dipole_Debye	4.19148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	358.18
PM7_COSMO_Volue_cubic_ang	457.5
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	3.3205462673857506
OPENEYE_Name	3-[1-(3-aminopropyl)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
Canonical_SMILES	NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
InChI	1/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/f/h26H
InChI_3D	1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
AuxInfo	1/1/N:1,2,3,4,21,5,6,7,8,23,22,9,10,11,12,13,14,15,16,17,18,19,20,27,24,26,25,28,29/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s21;s21;s9s15;s10s16s22;s19s20;s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;/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;6.5721,1.52,0;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;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;2.8483,1.7924,0;3.076,-4.0738,0;7.6797,3.5258,0;6.8561,3.7936,0;
Duplicates	DB07457_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p0.sdf