CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06882 (6208)

Formula C₂₄H₂₅N₅O

MW 399.49

InChIKey HJWMLCDGRWWLAQ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 6.2764

PSA 84.97

MR 123.466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.68707

PM7_Total_Energy_ev -4510.56702

PM7_Electronic_Energy_ev -39091.73304

PM7_Dipole_Debye 5.53269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 432.69

PM7_COSMO_Volue_cubic_ang 488.76

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 2.8703330564784055

OPENEYE_Name 1-[2-(3-aminophenyl)-5-~{tert}-butyl-pyrazol-3-yl]-3-(1-naphthyl)urea

SMILES c1ccc2c(c1)cccc2NC(=O)Nc3cc(nn3c4cccc(c4)N)C(C)(C)C

Canonical_SMILES O=C(Nc1cccc2c1cccc2)Nc1cc(nn1c1cccc(c1)N)C(C)(C)C

InChI 1/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)/f/h26-27H

InChI_3D 1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,7,10,8,6,9,11,12,13,16,15,14,17,18,19,20,24,27,28,29,25,26,30/E:(1,2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;;d5s7;d6s13;s8d11;d10s11;d9s14;s12;d12;;;;;s18s21s22s23;d18;s15s19s25;s16;s17s20;s19s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s27;s28;s29;/rC:3.1242,-5.8826,0;3.5319,-4.9633,0;-.0514,-4.4719,0;3.9608,.8939,0;2.129,-5.9858,0;2.9444,-4.1472,0;.5417,-5.2831,0;3.008,.5904,0;.3575,-3.5531,0;4.1726,1.8766,0;2.4766,2.2421,0;;1.5362,-5.1784,0;1.9451,-4.2596,0;2.2648,1.2595,0;3.4316,2.5556,0;1.3594,-3.4456,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;3.6423,3.5332,0;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;3.4181,-6.2871,0;4.0292,-4.9117,0;-.5486,-4.525,0;4.331,.5578,0;1.9264,-6.443,0;3.1471,-3.6902,0;.339,-5.7402,0;2.9026,.1016,0;.0631,-3.149,0;4.6491,2.0283,0;2.105,2.5766,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;4.1183,3.6863,0;3.2717,3.8688,0;2.2646,-2.4808,0;2.0856,-.7581,0;

Duplicates DB06882

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06882.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06882.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06882.sdf

Formula	C₂₄H₂₅N₅O
MW	399.49
InChIKey	HJWMLCDGRWWLAQ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	6.2764
PSA	84.97
MR	123.466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.68707
PM7_Total_Energy_ev	-4510.56702
PM7_Electronic_Energy_ev	-39091.73304
PM7_Dipole_Debye	5.53269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	432.69
PM7_COSMO_Volue_cubic_ang	488.76
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	2.8703330564784055
OPENEYE_Name	1-[2-(3-aminophenyl)-5-~{tert}-butyl-pyrazol-3-yl]-3-(1-naphthyl)urea
SMILES	c1ccc2c(c1)cccc2NC(=O)Nc3cc(nn3c4cccc(c4)N)C(C)(C)C
Canonical_SMILES	O=C(Nc1cccc2c1cccc2)Nc1cc(nn1c1cccc(c1)N)C(C)(C)C
InChI	1/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)/f/h26-27H
InChI_3D	1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,7,10,8,6,9,11,12,13,16,15,14,17,18,19,20,24,27,28,29,25,26,30/E:(1,2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;;d5s7;d6s13;s8d11;d10s11;d9s14;s12;d12;;;;;s18s21s22s23;d18;s15s19s25;s16;s17s20;s19s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s27;s28;s29;/rC:3.1242,-5.8826,0;3.5319,-4.9633,0;-.0514,-4.4719,0;3.9608,.8939,0;2.129,-5.9858,0;2.9444,-4.1472,0;.5417,-5.2831,0;3.008,.5904,0;.3575,-3.5531,0;4.1726,1.8766,0;2.4766,2.2421,0;;1.5362,-5.1784,0;1.9451,-4.2596,0;2.2648,1.2595,0;3.4316,2.5556,0;1.3594,-3.4456,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;3.6423,3.5332,0;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;3.4181,-6.2871,0;4.0292,-4.9117,0;-.5486,-4.525,0;4.331,.5578,0;1.9264,-6.443,0;3.1471,-3.6902,0;.339,-5.7402,0;2.9026,.1016,0;.0631,-3.149,0;4.6491,2.0283,0;2.105,2.5766,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;4.1183,3.6863,0;3.2717,3.8688,0;2.2646,-2.4808,0;2.0856,-.7581,0;
Duplicates	DB06882
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06882.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06882.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06882.sdf