CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12685 (10466)

Formula C₂₂H₂₉N₃O₄

MW 399.49

InChIKey ULGNGSQNNMKROG-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.1654

PSA 94.66

MR 111.965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.47042

PM7_Total_Energy_ev -4833.33913

PM7_Electronic_Energy_ev -45023.06308

PM7_Dipole_Debye 6.82379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 374.46

PM7_COSMO_Volue_cubic_ang 501.58

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 2.9025394736842105

OPENEYE_Name 1-cyclopropyl-1-[(1~{R},2~{R})-2-hydroxycyclohexyl]-3-[3-[(2-oxo-1~{H}-quinolin-6-yl)oxy]propyl]urea

SMILES c1cc(cc2c1[nH]c(=O)cc2)OCCCNC(=O)N(C3CC3)C4CCCCC4O

Canonical_SMILES O[C@@H]1CCCC[C@H]1N(C(=O)NCCCOc1ccc2c(c1)ccc(=O)[nH]2)C1CC1

InChI 1/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/f/h23-24H

InChI_3D 1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/t19-,20-/m1/s1

AuxInfo 1/1/N:11,12,20,13,16,7,14,15,2,1,8,21,22,3,4,17,6,5,18,19,9,10,24,23,25,28,26,27,29/E:(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;;s14;s12;s14s15;s13;s16s18;;s20;s20;s5s9;s10s21;s10s17s18;d9;d10;s19;s6s22;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.7247,-5.0025,0;-4.8647,-7.4821,0;-5.2146,-6.5452,0;-3.8795,-7.6533,0;-1.1971,-7.4435,0;-.2125,-7.2687,0;-4.5726,-5.7717,0;-.8565,-6.5013,0;-3.2375,-6.8798,0;-3.5808,-5.9351,0;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8594,-4.5013,0;-1.7232,-6.0025,0;4.3535,1.4968,0;-2.5915,-4.5038,0;-3.5937,-4.1851,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2597,0;-4.8625,-7.9821,0;-5.3566,-7.572,0;-5.6457,-6.7984,0;-5.5384,-6.1643,0;-3.4454,-7.9013,0;-4.0489,-8.1237,0;-1.1964,-7.9435,0;-1.6897,-7.3576,0;.2204,-7.0186,0;-.0411,-7.7385,0;-5.0074,-5.5249,0;-4.406,-5.3003,0;-.5354,-6.118,0;-2.9148,-7.2617,0;-3.0887,-5.8465,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;-.426,-4.7506,0;-4.0286,-3.9383,0;

Duplicates DB12685

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12685.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12685.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12685.sdf

Formula	C₂₂H₂₉N₃O₄
MW	399.49
InChIKey	ULGNGSQNNMKROG-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.1654
PSA	94.66
MR	111.965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.47042
PM7_Total_Energy_ev	-4833.33913
PM7_Electronic_Energy_ev	-45023.06308
PM7_Dipole_Debye	6.82379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	374.46
PM7_COSMO_Volue_cubic_ang	501.58
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	2.9025394736842105
OPENEYE_Name	1-cyclopropyl-1-[(1~{R},2~{R})-2-hydroxycyclohexyl]-3-[3-[(2-oxo-1~{H}-quinolin-6-yl)oxy]propyl]urea
SMILES	c1cc(cc2c1[nH]c(=O)cc2)OCCCNC(=O)N(C3CC3)C4CCCCC4O
Canonical_SMILES	O[C@@H]1CCCC[C@H]1N(C(=O)NCCCOc1ccc2c(c1)ccc(=O)[nH]2)C1CC1
InChI	1/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/f/h23-24H
InChI_3D	1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/t19-,20-/m1/s1
AuxInfo	1/1/N:11,12,20,13,16,7,14,15,2,1,8,21,22,3,4,17,6,5,18,19,9,10,24,23,25,28,26,27,29/E:(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;;s14;s12;s14s15;s13;s16s18;;s20;s20;s5s9;s10s21;s10s17s18;d9;d10;s19;s6s22;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.7247,-5.0025,0;-4.8647,-7.4821,0;-5.2146,-6.5452,0;-3.8795,-7.6533,0;-1.1971,-7.4435,0;-.2125,-7.2687,0;-4.5726,-5.7717,0;-.8565,-6.5013,0;-3.2375,-6.8798,0;-3.5808,-5.9351,0;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8594,-4.5013,0;-1.7232,-6.0025,0;4.3535,1.4968,0;-2.5915,-4.5038,0;-3.5937,-4.1851,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2597,0;-4.8625,-7.9821,0;-5.3566,-7.572,0;-5.6457,-6.7984,0;-5.5384,-6.1643,0;-3.4454,-7.9013,0;-4.0489,-8.1237,0;-1.1964,-7.9435,0;-1.6897,-7.3576,0;.2204,-7.0186,0;-.0411,-7.7385,0;-5.0074,-5.5249,0;-4.406,-5.3003,0;-.5354,-6.118,0;-2.9148,-7.2617,0;-3.0887,-5.8465,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;-.426,-4.7506,0;-4.0286,-3.9383,0;
Duplicates	DB12685
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12685.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12685.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12685.sdf