CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07766_t0 (7247)

Formula C₂₀H₁₉N₃O₄

MW 365.39

InChIKey RKUMZEVCWKZXFV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

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 2.28

logP 2.2155

PSA 103.18

MR 107.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.9171

PM7_Total_Energy_ev -4450.62898

PM7_Electronic_Energy_ev -34521.68189

PM7_Dipole_Debye 3.42574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 374.25

PM7_COSMO_Volue_cubic_ang 418.41

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 3.29242119487909

OPENEYE_Name (3~{Z})-3-[(3~{E})-3-[(3~{R})-3,4-dihydroxybutoxy]iminoindolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=C3C(=NOCCC(CO)O)c4ccccc4N3)C(=O)N2

Canonical_SMILES OC[C@@H](CCO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2)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/h1-8,12,21,24-25H,9-11H2,(H,22,26)/f/h22H

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/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,18,19,20,9,10,11,12,13,14,15,16,22,23,21,25,26,24,27/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;s17;;s17s19;w14;s12s15;s11s16;d16;s19;s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;7.3014,-.2188,0;6.4923,-.8065,0;8.9196,.9565,0;8.1105,.3688,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;9.7287,1.5442,0;8.6982,-.4403,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;7.5952,-.6234,0;7.0076,.1857,0;6.1985,-.4019,0;6.7861,-1.211,0;9.2134,.552,0;8.6258,1.3611,0;7.8167,.7734,0;1.9109,-2.0782,0;2.8483,1.7924,0;10.1855,1.3407,0;8.4947,-.897,0;

Duplicates DB07766_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07766_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07766_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07766_t0.sdf

Formula	C₂₀H₁₉N₃O₄
MW	365.39
InChIKey	RKUMZEVCWKZXFV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
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	2.28
logP	2.2155
PSA	103.18
MR	107.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.9171
PM7_Total_Energy_ev	-4450.62898
PM7_Electronic_Energy_ev	-34521.68189
PM7_Dipole_Debye	3.42574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	374.25
PM7_COSMO_Volue_cubic_ang	418.41
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	3.29242119487909
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-[(3~{R})-3,4-dihydroxybutoxy]iminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NOCCC(CO)O)c4ccccc4N3)C(=O)N2
Canonical_SMILES	OC[C@@H](CCO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2)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/h1-8,12,21,24-25H,9-11H2,(H,22,26)/f/h22H
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/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,18,19,20,9,10,11,12,13,14,15,16,22,23,21,25,26,24,27/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;s17;;s17s19;w14;s12s15;s11s16;d16;s19;s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;7.3014,-.2188,0;6.4923,-.8065,0;8.9196,.9565,0;8.1105,.3688,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;9.7287,1.5442,0;8.6982,-.4403,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;7.5952,-.6234,0;7.0076,.1857,0;6.1985,-.4019,0;6.7861,-1.211,0;9.2134,.552,0;8.6258,1.3611,0;7.8167,.7734,0;1.9109,-2.0782,0;2.8483,1.7924,0;10.1855,1.3407,0;8.4947,-.897,0;
Duplicates	DB07766_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07766_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07766_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07766_t0.sdf