CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104505_s0_p0 (4684)

Formula C₂₂H₁₈N₆O

MW 382.42

InChIKey MMMVHDBARFPCLX-KBNAXOHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 4.8558

PSA 116.78

MR 114.56

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.59811

PM7_Total_Energy_ev -4356.22194

PM7_Electronic_Energy_ev -35072.41668

PM7_Dipole_Debye 2.59117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.497

PM7_COSMO_Area_square_ang 400.31

PM7_COSMO_Volue_cubic_ang 445.48

PM7_Electron_Affinity_ev 1.497

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 3.6055642479476835

OPENEYE_Name 6-carbamimidoyl-~{N}-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

SMILES c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)Nc4ncccn4)C(=N)N

Canonical_SMILES O=C(c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N)Nc1ccccc1

InChI 1/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)/f/h23,27-28H,24H2

InChI_3D 1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,12,13,9,10,11,14,16,17,18,15,19,21,22,20,25,26,23,24,28,27,29/E:(2,3)(5,6)(9,10)(23,24)(25,26)/F:m/E:(2,3)(5,6)(9,10)(25,26)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;d8;s8;s4d9;s10s14;s5d10;s9d11;d6s7;s11d15;;s16;s17;s12d20;d13s20;w21;s21;s19s20;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s26;s27;s28;/rC:5.1875,-5.0214,0;4.3212,-4.5218,0;6.0562,-4.5261,0;6.079,1.49,0;6.0759,2.4955,0;4.3237,-3.5166,0;6.0587,-3.5209,0;;5.2072,-.0081,0;4.3399,2.5005,0;3.4625,-.0048,0;0,1.0051,0;.8674,-.4976,0;5.2039,.9947,0;4.3336,1.4988,0;5.2064,3.0008,0;4.3327,-.5089,0;5.1925,-3.0111,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2077,4.0008,0;4.3302,-1.5089,0;.8674,1.5126,0;1.7348,0,0;4.3424,4.502,0;6.0744,4.4996,0;2.6023,1.5026,0;5.195,-2.0111,0;3.463,-2.0067,0;5.1862,-5.5214,0;3.888,-4.7713,0;6.4882,-4.7778,0;6.5113,1.2388,0;6.5089,2.7456,0;3.8906,-3.2668,0;6.4931,-3.2733,0;-.4327,-.2506,0;5.6402,-.2582,0;3.9077,2.7518,0;3.0288,-.2535,0;-.4337,1.2538,0;.8674,-.9976,0;4.343,5.002,0;6.0751,4.9996,0;6.5071,4.249,0;2.6037,2.0026,0;5.6286,-1.7621,0;

Duplicates CHEMBL104505_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104505_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104505_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104505_s0_p0.sdf

Formula	C₂₂H₁₈N₆O
MW	382.42
InChIKey	MMMVHDBARFPCLX-KBNAXOHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	4.8558
PSA	116.78
MR	114.56
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.59811
PM7_Total_Energy_ev	-4356.22194
PM7_Electronic_Energy_ev	-35072.41668
PM7_Dipole_Debye	2.59117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.497
PM7_COSMO_Area_square_ang	400.31
PM7_COSMO_Volue_cubic_ang	445.48
PM7_Electron_Affinity_ev	1.497
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	3.6055642479476835
OPENEYE_Name	6-carbamimidoyl-~{N}-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)Nc4ncccn4)C(=N)N
Canonical_SMILES	O=C(c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N)Nc1ccccc1
InChI	1/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)/f/h23,27-28H,24H2
InChI_3D	1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,12,13,9,10,11,14,16,17,18,15,19,21,22,20,25,26,23,24,28,27,29/E:(2,3)(5,6)(9,10)(23,24)(25,26)/F:m/E:(2,3)(5,6)(9,10)(25,26)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;d8;s8;s4d9;s10s14;s5d10;s9d11;d6s7;s11d15;;s16;s17;s12d20;d13s20;w21;s21;s19s20;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s26;s27;s28;/rC:5.1875,-5.0214,0;4.3212,-4.5218,0;6.0562,-4.5261,0;6.079,1.49,0;6.0759,2.4955,0;4.3237,-3.5166,0;6.0587,-3.5209,0;;5.2072,-.0081,0;4.3399,2.5005,0;3.4625,-.0048,0;0,1.0051,0;.8674,-.4976,0;5.2039,.9947,0;4.3336,1.4988,0;5.2064,3.0008,0;4.3327,-.5089,0;5.1925,-3.0111,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2077,4.0008,0;4.3302,-1.5089,0;.8674,1.5126,0;1.7348,0,0;4.3424,4.502,0;6.0744,4.4996,0;2.6023,1.5026,0;5.195,-2.0111,0;3.463,-2.0067,0;5.1862,-5.5214,0;3.888,-4.7713,0;6.4882,-4.7778,0;6.5113,1.2388,0;6.5089,2.7456,0;3.8906,-3.2668,0;6.4931,-3.2733,0;-.4327,-.2506,0;5.6402,-.2582,0;3.9077,2.7518,0;3.0288,-.2535,0;-.4337,1.2538,0;.8674,-.9976,0;4.343,5.002,0;6.0751,4.9996,0;6.5071,4.249,0;2.6037,2.0026,0;5.6286,-1.7621,0;
Duplicates	CHEMBL104505_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104505_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104505_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104505_s0_p0.sdf