CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01946_p7 (2185)

Formula C₂₄H₂₃N₄O₂

MW 399.47

InChIKey UQHKJRCFSLMWIA-UDQFXKOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.661

PSA 83.67

MR 123.524

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.15858

PM7_Total_Energy_ev -4585.50149

PM7_Electronic_Energy_ev -42405.06276

PM7_Dipole_Debye 21.6344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 373.34

PM7_COSMO_Volue_cubic_ang 478.46

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -7.3385

PM7_Electronigativity_ev 7.3385

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 7.478625503402305

OPENEYE_Name 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propylammonium

SMILES c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC[NH3+]

Canonical_SMILES [NH3+]CCCn1cc(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)/p+1/fC24H23N4O2/h25-26H/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.5231,1.2108,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;8.4741,.9016,0;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;6.0966,1.6746,0;6.7267,1.9955,0;5.7874,.7236,0;6.7384,.4144,0;7.3685,.7353,0;7.6777,1.6863,0;3.076,-4.0738,0;8.3195,.4261,0;8.6287,1.3771,0;8.9496,.747,0;

Duplicates DB01946_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p7.sdf

Formula	C₂₄H₂₃N₄O₂
MW	399.47
InChIKey	UQHKJRCFSLMWIA-UDQFXKOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.661
PSA	83.67
MR	123.524
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.15858
PM7_Total_Energy_ev	-4585.50149
PM7_Electronic_Energy_ev	-42405.06276
PM7_Dipole_Debye	21.6344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	373.34
PM7_COSMO_Volue_cubic_ang	478.46
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-7.3385
PM7_Electronigativity_ev	7.3385
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	7.478625503402305
OPENEYE_Name	3-[3-[4-(1-methylindol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propylammonium
SMILES	c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCn1cc(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)/p+1/fC24H23N4O2/h25-26H/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.5231,1.2108,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;8.4741,.9016,0;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;6.0966,1.6746,0;6.7267,1.9955,0;5.7874,.7236,0;6.7384,.4144,0;7.3685,.7353,0;7.6777,1.6863,0;3.076,-4.0738,0;8.3195,.4261,0;8.6287,1.3771,0;8.9496,.747,0;
Duplicates	DB01946_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01946_p7.sdf