CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199407_p7 (2542367)

Formula C₃₂H₄₆N₅O₂

MW 532.75

InChIKey LMPWVMXWDCGRQR-MXITUJRRNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.73

logP 6.5097

PSA 80.46

MR 160.54

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.02764

PM7_Total_Energy_ev -6066.47346

PM7_Electronic_Energy_ev -69789.89044

PM7_Dipole_Debye 12.33492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.563

PM7_LUMO_Energy_ev -2.624

PM7_COSMO_Area_square_ang 514.76

PM7_COSMO_Volue_cubic_ang 713.32

PM7_Electron_Affinity_ev 2.624

PM7_Ionization_Energy_ev 11.563

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -7.0935

PM7_Electronigativity_ev 7.0935

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 5.629012445463698

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)C6CC6

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C1CC1)CC[NH+]1CCCCC1

InChI 1/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/p+1/fC32H46N5O2/h33-34,36H/q+1

InChI_3D 1S/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/p+1/t25-/m0/s1

AuxInfo 1/1/N:14,12,13,2,1,16,17,15,22,23,20,21,4,3,18,19,30,24,25,31,29,5,26,28,32,27,7,6,9,8,11,10,37,36,33,35,34,39,38/E:(2,3)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;;s18;s12;s13;s15;s15;s16;s17;s7s18s19;s20s21;s22s23;s11;;s30;s29s30;d9;s8s27s33;s24s25s31;s10s32;s11s28;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s36;s37;s35;/rC:2.87,8.8038,0;3.4344,7.9782,0;1.8724,8.7336,0;2.9967,7.0733,0;-.0922,6.9084,0;1.4348,7.8287,0;1.9947,6.9939,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;2.0448,4.8317,0;1.1327,4.4216,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;1.2327,5.4185,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.0877,9.2539,0;3.933,8.0154,0;1.5921,9.1476,0;3.2789,6.6605,0;.0953,6.4449,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.3257,4.4181,0;2.4034,5.1801,0;.6341,4.3846,0;1.2556,3.937,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.7515,5.5544,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;

Duplicates CHEMBL5199407_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p7.sdf

Formula	C₃₂H₄₆N₅O₂
MW	532.75
InChIKey	LMPWVMXWDCGRQR-MXITUJRRNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.73
logP	6.5097
PSA	80.46
MR	160.54
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.02764
PM7_Total_Energy_ev	-6066.47346
PM7_Electronic_Energy_ev	-69789.89044
PM7_Dipole_Debye	12.33492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.563
PM7_LUMO_Energy_ev	-2.624
PM7_COSMO_Area_square_ang	514.76
PM7_COSMO_Volue_cubic_ang	713.32
PM7_Electron_Affinity_ev	2.624
PM7_Ionization_Energy_ev	11.563
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-7.0935
PM7_Electronigativity_ev	7.0935
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	5.629012445463698
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)C6CC6
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C1CC1)CC[NH+]1CCCCC1
InChI	1/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/p+1/fC32H46N5O2/h33-34,36H/q+1
InChI_3D	1S/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/p+1/t25-/m0/s1
AuxInfo	1/1/N:14,12,13,2,1,16,17,15,22,23,20,21,4,3,18,19,30,24,25,31,29,5,26,28,32,27,7,6,9,8,11,10,37,36,33,35,34,39,38/E:(2,3)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;;s18;s12;s13;s15;s15;s16;s17;s7s18s19;s20s21;s22s23;s11;;s30;s29s30;d9;s8s27s33;s24s25s31;s10s32;s11s28;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s36;s37;s35;/rC:2.87,8.8038,0;3.4344,7.9782,0;1.8724,8.7336,0;2.9967,7.0733,0;-.0922,6.9084,0;1.4348,7.8287,0;1.9947,6.9939,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;2.0448,4.8317,0;1.1327,4.4216,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;1.2327,5.4185,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.0877,9.2539,0;3.933,8.0154,0;1.5921,9.1476,0;3.2789,6.6605,0;.0953,6.4449,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.3257,4.4181,0;2.4034,5.1801,0;.6341,4.3846,0;1.2556,3.937,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.7515,5.5544,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;
Duplicates	CHEMBL5199407_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p7.sdf