CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107850_p7 (8399)

Formula C₃₁H₃₈N₅O₄

MW 544.67

InChIKey GPWFFJYJAIOOMC-QFRLGTJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 5.2569

PSA 102.08

MR 162.461

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.08192

PM7_Total_Energy_ev -6424.71235

PM7_Electronic_Energy_ev -66985.35993

PM7_Dipole_Debye 19.6598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.4

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 539.38

PM7_COSMO_Volue_cubic_ang 672.81

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 10.4

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -7.1005

PM7_Electronigativity_ev 7.1005

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 7.640112176087286

OPENEYE_Name 1-[5-(2-hydroxy-1,1-dimethyl-ethyl)-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea

SMILES c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)CO

Canonical_SMILES OCC(c1nn(c(c1)NC(=O)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1)c1ccc(cc1)C)(C)C

InChI 1/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)/p+1/fC31H38N5O4/h32-33,35H/q+1

InChI_3D 1S/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)/p+1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,6,7,8,9,10,21,22,28,23,24,29,11,30,14,15,12,13,16,17,18,19,20,31,35,36,32,34,33,39,37,38,40/E:(2,3)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;;d3;d4s12;s5d6;s7d8;d9s12;d10s13;s11;d11;;;;s21;s22;s14;;;;s28;;s18s26s27s30;d18;s15s19s32;s21s22s28;s16s20;s19s20;d20;s23s24;s30;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s39;s34;/rC:4.3817,-6.0444,0;4.7241,-5.0988,0;3.3962,-6.217,0;4.0809,-4.3259,0;-2.4244,-2.8498,0;-.7059,-3.0885,0;-2.5626,-3.8455,0;-.8441,-4.0841,0;1.1152,-4.8595,0;1.4588,-3.9143,0;-1.6262,-7.0549,0;2.7484,-5.4531,0;3.0919,-4.5079,0;-1.4967,-2.4764,0;-1.7732,-4.4677,0;1.7636,-5.6271,0;2.4507,-3.7369,0;-2.6164,-6.9162,0;-1.1899,-6.1535,0;.4388,-6.7429,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.3591,-1.4859,0;-4.0303,-6.9457,0;-2.5869,-8.3301,0;1.5095,-1.2642,0;2.1516,-2.0308,0;-4.0008,-8.3596,0;-3.3086,-7.6379,0;-2.7965,-5.9321,0;-1.9108,-5.4582,0;.8675,-.4975,0;1.4233,-6.5675,0;-.2054,-5.978,0;.0985,-7.6832,0;.8675,1.5129,0;-4.693,-9.0814,0;2.7936,-2.7975,0;4.7032,-6.4274,0;5.2166,-5.0126,0;3.2261,-6.6872,0;4.2511,-3.8557,0;-2.8184,-2.5421,0;-.2428,-2.8998,0;-3.0265,-4.0322,0;-.4487,-4.3902,0;.6229,-4.9472,0;1.1368,-3.5317,0;-1.3907,-7.496,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8639,-1.5547,0;-1.8544,-1.4171,0;-1.2903,-.9907,0;-3.6843,-6.5849,0;-4.3764,-7.3066,0;-4.3912,-6.5996,0;-2.933,-8.691,0;-2.2408,-7.9692,0;-2.226,-8.6762,0;1.1262,-1.5852,0;1.8929,-.9431,0;2.5349,-1.7098,0;1.7683,-2.3519,0;-4.3617,-8.0135,0;-3.6399,-8.7057,0;1.7454,-6.9499,0;-.0352,-5.5079,0;-5.1785,-8.9621,0;.5465,-.8808,0;

Duplicates CHEMBL107850_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p7.sdf

Formula	C₃₁H₃₈N₅O₄
MW	544.67
InChIKey	GPWFFJYJAIOOMC-QFRLGTJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	5.2569
PSA	102.08
MR	162.461
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.08192
PM7_Total_Energy_ev	-6424.71235
PM7_Electronic_Energy_ev	-66985.35993
PM7_Dipole_Debye	19.6598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.4
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	539.38
PM7_COSMO_Volue_cubic_ang	672.81
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	10.4
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-7.1005
PM7_Electronigativity_ev	7.1005
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	7.640112176087286
OPENEYE_Name	1-[5-(2-hydroxy-1,1-dimethyl-ethyl)-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)CO
Canonical_SMILES	OCC(c1nn(c(c1)NC(=O)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1)c1ccc(cc1)C)(C)C
InChI	1/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)/p+1/fC31H38N5O4/h32-33,35H/q+1
InChI_3D	1S/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)/p+1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,6,7,8,9,10,21,22,28,23,24,29,11,30,14,15,12,13,16,17,18,19,20,31,35,36,32,34,33,39,37,38,40/E:(2,3)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;;d3;d4s12;s5d6;s7d8;d9s12;d10s13;s11;d11;;;;s21;s22;s14;;;;s28;;s18s26s27s30;d18;s15s19s32;s21s22s28;s16s20;s19s20;d20;s23s24;s30;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s39;s34;/rC:4.3817,-6.0444,0;4.7241,-5.0988,0;3.3962,-6.217,0;4.0809,-4.3259,0;-2.4244,-2.8498,0;-.7059,-3.0885,0;-2.5626,-3.8455,0;-.8441,-4.0841,0;1.1152,-4.8595,0;1.4588,-3.9143,0;-1.6262,-7.0549,0;2.7484,-5.4531,0;3.0919,-4.5079,0;-1.4967,-2.4764,0;-1.7732,-4.4677,0;1.7636,-5.6271,0;2.4507,-3.7369,0;-2.6164,-6.9162,0;-1.1899,-6.1535,0;.4388,-6.7429,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.3591,-1.4859,0;-4.0303,-6.9457,0;-2.5869,-8.3301,0;1.5095,-1.2642,0;2.1516,-2.0308,0;-4.0008,-8.3596,0;-3.3086,-7.6379,0;-2.7965,-5.9321,0;-1.9108,-5.4582,0;.8675,-.4975,0;1.4233,-6.5675,0;-.2054,-5.978,0;.0985,-7.6832,0;.8675,1.5129,0;-4.693,-9.0814,0;2.7936,-2.7975,0;4.7032,-6.4274,0;5.2166,-5.0126,0;3.2261,-6.6872,0;4.2511,-3.8557,0;-2.8184,-2.5421,0;-.2428,-2.8998,0;-3.0265,-4.0322,0;-.4487,-4.3902,0;.6229,-4.9472,0;1.1368,-3.5317,0;-1.3907,-7.496,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8639,-1.5547,0;-1.8544,-1.4171,0;-1.2903,-.9907,0;-3.6843,-6.5849,0;-4.3764,-7.3066,0;-4.3912,-6.5996,0;-2.933,-8.691,0;-2.2408,-7.9692,0;-2.226,-8.6762,0;1.1262,-1.5852,0;1.8929,-.9431,0;2.5349,-1.7098,0;1.7683,-2.3519,0;-4.3617,-8.0135,0;-3.6399,-8.7057,0;1.7454,-6.9499,0;-.0352,-5.5079,0;-5.1785,-8.9621,0;.5465,-.8808,0;
Duplicates	CHEMBL107850_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107850_p7.sdf