CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195969_p7 (2538719)

Formula C₂₄H₄₁N₆O₂

MW 445.63

InChIKey IVQYTNHIHIIOCN-AROHPNLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6972

PSA 103.61

MR 133.145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.46367

PM7_Total_Energy_ev -5203.60589

PM7_Electronic_Energy_ev -50335.299

PM7_Dipole_Debye 19.5481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.124

PM7_LUMO_Energy_ev -3.178

PM7_COSMO_Area_square_ang 490.69

PM7_COSMO_Volue_cubic_ang 575.3

PM7_Electron_Affinity_ev 3.178

PM7_Ionization_Energy_ev 11.124

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -7.151

PM7_Electronigativity_ev 7.151

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 6.435540020135917

OPENEYE_Name 2-(butylamino)-~{N}-[1-(cyclopropylmethyl)piperidin-1-ium-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide

SMILES c1c(c(nc(n1)NCCCC)NC2CCC(CC2)O)C(=O)NC3CC[NH+](CC3)CC4CC4

Canonical_SMILES CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)C(=O)N[C@@H]1CC[N@@H+](CC1)CC1CC1

InChI 1/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/p+1/fC24H41N6O2/h25,27-28,30H/q+1

InChI_3D 1S/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/p+1/t18-,20-

AuxInfo 1/1/N:20,22,23,6,7,8,9,10,11,12,13,24,14,15,1,21,16,17,18,19,2,3,5,4,29,25,28,30,26,27,32,31/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;;s6;;;s8;s9;;;s12;s13;s6s7;s8s9;s12s13;s10s11;;s16;s20;s22;s23;s1d4;d3s4;s14s15s21;s3s17;s4s24;s5s18;d5;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s32;s27;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-8.8984,-1.5339,0;-9.2367,-2.4749,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-3.8852,-1.6489,0;-3.5879,.0604,0;-4.8755,-1.4767,0;-4.5782,.2326,0;-8.2506,-2.2981,0;2.3829,-2.3726,0;-3.2464,-.8795,0;3.0724,-4.2611,0;2.6138,5.5026,0;-6.7388,-1.4166,0;2.6109,4.5026,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;-5.2271,-.535,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,-.0024,0;-.864,-1.5012,0;4.5905,-5.1316,0;-.4337,1.2538,0;-9.3325,-1.2858,0;-8.5788,-1.1494,0;-9.2351,-2.9749,0;-9.7294,-2.3899,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-3.4511,-1.8971,0;-4.0546,-2.1193,0;-3.5886,.5604,0;-3.0955,.1474,0;-4.8733,-1.9767,0;-5.3673,-1.5666,0;-5.0108,.4833,0;-4.4074,.7026,0;-8.0779,-2.7673,0;2.553,-1.9024,0;-2.9237,-1.2614,0;2.9009,-4.7308,0;2.1138,5.504,0;3.1138,5.5011,0;2.6153,6.0026,0;-6.9907,-.9846,0;-6.4869,-1.8485,0;3.1109,4.5011,0;2.1109,4.504,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;.4344,-1.7476,0;3.0346,1.2513,0;-1.7327,.4976,0;4.5919,-5.6316,0;-5.5486,-.1521,0;

Duplicates CHEMBL5195969_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195969_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195969_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195969_p7.sdf

Formula	C₂₄H₄₁N₆O₂
MW	445.63
InChIKey	IVQYTNHIHIIOCN-AROHPNLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6972
PSA	103.61
MR	133.145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.46367
PM7_Total_Energy_ev	-5203.60589
PM7_Electronic_Energy_ev	-50335.299
PM7_Dipole_Debye	19.5481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.124
PM7_LUMO_Energy_ev	-3.178
PM7_COSMO_Area_square_ang	490.69
PM7_COSMO_Volue_cubic_ang	575.3
PM7_Electron_Affinity_ev	3.178
PM7_Ionization_Energy_ev	11.124
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-7.151
PM7_Electronigativity_ev	7.151
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	6.435540020135917
OPENEYE_Name	2-(butylamino)-~{N}-[1-(cyclopropylmethyl)piperidin-1-ium-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILES	c1c(c(nc(n1)NCCCC)NC2CCC(CC2)O)C(=O)NC3CC[NH+](CC3)CC4CC4
Canonical_SMILES	CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)C(=O)N[C@@H]1CC[N@@H+](CC1)CC1CC1
InChI	1/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/p+1/fC24H41N6O2/h25,27-28,30H/q+1
InChI_3D	1S/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/p+1/t18-,20-
AuxInfo	1/1/N:20,22,23,6,7,8,9,10,11,12,13,24,14,15,1,21,16,17,18,19,2,3,5,4,29,25,28,30,26,27,32,31/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;;s6;;;s8;s9;;;s12;s13;s6s7;s8s9;s12s13;s10s11;;s16;s20;s22;s23;s1d4;d3s4;s14s15s21;s3s17;s4s24;s5s18;d5;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s32;s27;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-8.8984,-1.5339,0;-9.2367,-2.4749,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-3.8852,-1.6489,0;-3.5879,.0604,0;-4.8755,-1.4767,0;-4.5782,.2326,0;-8.2506,-2.2981,0;2.3829,-2.3726,0;-3.2464,-.8795,0;3.0724,-4.2611,0;2.6138,5.5026,0;-6.7388,-1.4166,0;2.6109,4.5026,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;-5.2271,-.535,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,-.0024,0;-.864,-1.5012,0;4.5905,-5.1316,0;-.4337,1.2538,0;-9.3325,-1.2858,0;-8.5788,-1.1494,0;-9.2351,-2.9749,0;-9.7294,-2.3899,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-3.4511,-1.8971,0;-4.0546,-2.1193,0;-3.5886,.5604,0;-3.0955,.1474,0;-4.8733,-1.9767,0;-5.3673,-1.5666,0;-5.0108,.4833,0;-4.4074,.7026,0;-8.0779,-2.7673,0;2.553,-1.9024,0;-2.9237,-1.2614,0;2.9009,-4.7308,0;2.1138,5.504,0;3.1138,5.5011,0;2.6153,6.0026,0;-6.9907,-.9846,0;-6.4869,-1.8485,0;3.1109,4.5011,0;2.1109,4.504,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;.4344,-1.7476,0;3.0346,1.2513,0;-1.7327,.4976,0;4.5919,-5.6316,0;-5.5486,-.1521,0;
Duplicates	CHEMBL5195969_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195969_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195969_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195969_p7.sdf