CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07676_t0 (7156)

Formula C₂₀H₁₉N₃O₄

MW 365.39

InChIKey CKLAPOFDFZKCPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 0.1221

PSA 106.94

MR 103.5

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.88315

PM7_Total_Energy_ev -4447.88217

PM7_Electronic_Energy_ev -36358.75886

PM7_Dipole_Debye 6.09816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.587

PM7_LUMO_Energy_ev -2.093

PM7_COSMO_Area_square_ang 351.63

PM7_COSMO_Volue_cubic_ang 427.78

PM7_Electron_Affinity_ev 2.093

PM7_Ionization_Energy_ev 7.587

PM7_Energy_Gap_ev 5.494

PM7_Global_Hardness_ev 2.747

PM7_Global_Softness_ev 0.3640334910811795

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.68675

PM7_Electrophilicity_ev 4.263851474335639

OPENEYE_Name 3-[3-[[(3~{S})-3,4-dihydroxybutoxy]amino]-1~{H}-indol-2-yl]indol-2-one

SMILES c1ccc2c(c1)c(c([nH]2)C3=c4ccccc4=NC3=O)NOCCC(CO)O

Canonical_SMILES OC[C@H](CCONc1c2ccccc2[nH]c1C1=c2ccccc2=NC1=O)O

InChI 1/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2

InChI_3D 1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1

AuxInfo 1/0/N:9,1,10,2,11,3,12,4,17,18,19,20,14,5,15,6,13,7,8,16,22,21,23,25,26,24,27/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s9;d9;d10;s8;s11d13;s12s14;s13;;s17;;s17s19;d15s16;s6s8;s7;d16;s19;s20;s18s23;s1;s2;s3;s4;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.4152,2.9679,0;6.3718,2.6572,0;4.6736,2.2961,0;6.5868,1.6747,0;4.2858,.5024,0;4.8778,1.3171,0;5.8355,1.0061,0;4.8779,-.3124,0;2.9515,-3.9088,0;2.6426,-2.9578,0;3.5695,-5.811,0;3.2605,-4.8599,0;5.8355,-.001,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.569,-1.2635,0;3.8785,-6.762,0;2.3094,-5.1689,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.3105,3.4568,0;6.7423,2.9929,0;4.1981,2.4508,0;7.0623,1.5202,0;2.476,-4.0633,0;3.4271,-3.7543,0;3.1181,-2.8033,0;2.167,-3.1122,0;3.094,-5.9655,0;4.045,-5.6565,0;3.7361,-4.7054,0;2.8483,1.7924,0;3.4918,-1.3676,0;3.5439,-7.1336,0;1.9379,-4.8343,0;

Duplicates DB07676_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t0.sdf

Formula	C₂₀H₁₉N₃O₄
MW	365.39
InChIKey	CKLAPOFDFZKCPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	0.1221
PSA	106.94
MR	103.5
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.88315
PM7_Total_Energy_ev	-4447.88217
PM7_Electronic_Energy_ev	-36358.75886
PM7_Dipole_Debye	6.09816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.587
PM7_LUMO_Energy_ev	-2.093
PM7_COSMO_Area_square_ang	351.63
PM7_COSMO_Volue_cubic_ang	427.78
PM7_Electron_Affinity_ev	2.093
PM7_Ionization_Energy_ev	7.587
PM7_Energy_Gap_ev	5.494
PM7_Global_Hardness_ev	2.747
PM7_Global_Softness_ev	0.3640334910811795
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.68675
PM7_Electrophilicity_ev	4.263851474335639
OPENEYE_Name	3-[3-[[(3~{S})-3,4-dihydroxybutoxy]amino]-1~{H}-indol-2-yl]indol-2-one
SMILES	c1ccc2c(c1)c(c([nH]2)C3=c4ccccc4=NC3=O)NOCCC(CO)O
Canonical_SMILES	OC[C@H](CCONc1c2ccccc2[nH]c1C1=c2ccccc2=NC1=O)O
InChI	1/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2
InChI_3D	1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1
AuxInfo	1/0/N:9,1,10,2,11,3,12,4,17,18,19,20,14,5,15,6,13,7,8,16,22,21,23,25,26,24,27/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s9;d9;d10;s8;s11d13;s12s14;s13;;s17;;s17s19;d15s16;s6s8;s7;d16;s19;s20;s18s23;s1;s2;s3;s4;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.4152,2.9679,0;6.3718,2.6572,0;4.6736,2.2961,0;6.5868,1.6747,0;4.2858,.5024,0;4.8778,1.3171,0;5.8355,1.0061,0;4.8779,-.3124,0;2.9515,-3.9088,0;2.6426,-2.9578,0;3.5695,-5.811,0;3.2605,-4.8599,0;5.8355,-.001,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.569,-1.2635,0;3.8785,-6.762,0;2.3094,-5.1689,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.3105,3.4568,0;6.7423,2.9929,0;4.1981,2.4508,0;7.0623,1.5202,0;2.476,-4.0633,0;3.4271,-3.7543,0;3.1181,-2.8033,0;2.167,-3.1122,0;3.094,-5.9655,0;4.045,-5.6565,0;3.7361,-4.7054,0;2.8483,1.7924,0;3.4918,-1.3676,0;3.5439,-7.1336,0;1.9379,-4.8343,0;
Duplicates	DB07676_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t0.sdf