CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192971 (2535423)

Formula C₂₄H₃₀N₄O₃

MW 422.53

InChIKey XWNQTKRZDAXHAH-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.2088

PSA 87.47

MR 123.939

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.77147

PM7_Total_Energy_ev -4983.75516

PM7_Electronic_Energy_ev -46548.78675

PM7_Dipole_Debye 7.89681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.02

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 417.28

PM7_COSMO_Volue_cubic_ang 540.17

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.02

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 2.181862216091364

OPENEYE_Name 1-[2-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]ethyl]-3-[2-(3-pyridyl)ethyl]urea

SMILES c1cc(cnc1)CCNC(=O)NCCc2c(c3ccc(cc3oc2=O)N(CC)CC)C

Canonical_SMILES CCN(c1ccc2c(c1)oc(=O)c(c2C)CCNC(=O)NCCc1cccnc1)CC

InChI 1/C24H30N4O3/c1-4-28(5-2)19-8-9-20-17(3)21(23(29)31-22(20)15-19)11-14-27-24(30)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,26,27,30)/f/h26-27H

InChI_3D 1S/C24H30N4O3/c1-4-28(5-2)19-8-9-20-17(3)21(23(29)31-22(20)15-19)11-14-27-24(30)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,26,27,30)

AuxInfo 1/1/N:17,18,16,21,22,1,3,4,2,19,20,6,23,24,5,7,12,9,10,8,13,11,14,15,25,26,27,28,29,30,31/E:(1,2)(4,5)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3d7;s4d5;s5d8;s8;d12;s13;;s12;;;s9;s13;s17;s18;s19;s20;d6s7;s15s23;s15s24;s10s21s22;d14;d15;s11s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-.8675,.4975,0;6.9352,3.4615,0;;6.4409,4.3315,0;4.9236,3.4698,0;-.8675,1.5027,0;.8675,1.5027,0;6.435,2.5956,0;.8675,.4975,0;5.4353,4.3357,0;5.4281,2.5983,0;6.9334,1.7269,0;6.4302,.8555,0;5.4232,.8583,0;4.3301,-.5075,0;7.9334,1.7255,0;5.9537,6.9301,0;2.9415,5.2195,0;1.7328,-.0038,0;6.9289,-.0113,0;5.4476,6.0677,0;3.9415,5.2124,0;2.5981,-.505,0;6.0622,-.51,0;0,2.0104,0;3.4634,-1.0063,0;5.1954,-1.0088,0;4.9414,5.2053,0;4.9217,-.0068,0;4.3316,.4925,0;4.9193,1.7326,0;-1.3001,.2469,0;7.4352,3.4597,0;0,-.5,0;6.6933,4.7632,0;4.4236,3.472,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.9327,1.2255,0;7.9341,2.2255,0;8.4334,1.7248,0;6.385,6.6771,0;5.5225,7.1832,0;6.2068,7.3614,0;2.945,5.7195,0;2.9379,4.7195,0;2.4415,5.2231,0;1.4822,-.4364,0;1.9834,.4289,0;7.3623,.2381,0;7.1783,-.4447,0;5.0164,6.3208,0;5.8788,5.8146,0;3.945,5.7124,0;3.9379,4.7124,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8128,-.0767,0;6.3116,-.9434,0;3.4627,-1.5063,0;5.1947,-1.5088,0;

Duplicates CHEMBL5192971

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192971.sdf

Formula	C₂₄H₃₀N₄O₃
MW	422.53
InChIKey	XWNQTKRZDAXHAH-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.2088
PSA	87.47
MR	123.939
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.77147
PM7_Total_Energy_ev	-4983.75516
PM7_Electronic_Energy_ev	-46548.78675
PM7_Dipole_Debye	7.89681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.02
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	417.28
PM7_COSMO_Volue_cubic_ang	540.17
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.02
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	2.181862216091364
OPENEYE_Name	1-[2-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]ethyl]-3-[2-(3-pyridyl)ethyl]urea
SMILES	c1cc(cnc1)CCNC(=O)NCCc2c(c3ccc(cc3oc2=O)N(CC)CC)C
Canonical_SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2C)CCNC(=O)NCCc1cccnc1)CC
InChI	1/C24H30N4O3/c1-4-28(5-2)19-8-9-20-17(3)21(23(29)31-22(20)15-19)11-14-27-24(30)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,26,27,30)/f/h26-27H
InChI_3D	1S/C24H30N4O3/c1-4-28(5-2)19-8-9-20-17(3)21(23(29)31-22(20)15-19)11-14-27-24(30)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,26,27,30)
AuxInfo	1/1/N:17,18,16,21,22,1,3,4,2,19,20,6,23,24,5,7,12,9,10,8,13,11,14,15,25,26,27,28,29,30,31/E:(1,2)(4,5)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3d7;s4d5;s5d8;s8;d12;s13;;s12;;;s9;s13;s17;s18;s19;s20;d6s7;s15s23;s15s24;s10s21s22;d14;d15;s11s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-.8675,.4975,0;6.9352,3.4615,0;;6.4409,4.3315,0;4.9236,3.4698,0;-.8675,1.5027,0;.8675,1.5027,0;6.435,2.5956,0;.8675,.4975,0;5.4353,4.3357,0;5.4281,2.5983,0;6.9334,1.7269,0;6.4302,.8555,0;5.4232,.8583,0;4.3301,-.5075,0;7.9334,1.7255,0;5.9537,6.9301,0;2.9415,5.2195,0;1.7328,-.0038,0;6.9289,-.0113,0;5.4476,6.0677,0;3.9415,5.2124,0;2.5981,-.505,0;6.0622,-.51,0;0,2.0104,0;3.4634,-1.0063,0;5.1954,-1.0088,0;4.9414,5.2053,0;4.9217,-.0068,0;4.3316,.4925,0;4.9193,1.7326,0;-1.3001,.2469,0;7.4352,3.4597,0;0,-.5,0;6.6933,4.7632,0;4.4236,3.472,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.9327,1.2255,0;7.9341,2.2255,0;8.4334,1.7248,0;6.385,6.6771,0;5.5225,7.1832,0;6.2068,7.3614,0;2.945,5.7195,0;2.9379,4.7195,0;2.4415,5.2231,0;1.4822,-.4364,0;1.9834,.4289,0;7.3623,.2381,0;7.1783,-.4447,0;5.0164,6.3208,0;5.8788,5.8146,0;3.945,5.7124,0;3.9379,4.7124,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8128,-.0767,0;6.3116,-.9434,0;3.4627,-1.5063,0;5.1947,-1.5088,0;
Duplicates	CHEMBL5192971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192971.sdf