CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107805_s0_p7 (8354)

Formula C₂₇H₃₅N₄O₃

MW 463.6

InChIKey CIPCLAWYPAQMQV-HXZBISQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.843

PSA 95.12

MR 140.829

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.13898

PM7_Total_Energy_ev -5414.318

PM7_Electronic_Energy_ev -50100.1063

PM7_Dipole_Debye 30.10836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 496.43

PM7_COSMO_Volue_cubic_ang 579.56

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -7.1735

PM7_Electronigativity_ev 7.1735

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 7.271315847110357

OPENEYE_Name ~{N}-[(3~{S})-2-oxo-1-[2-oxo-2-(piperidin-1-ium-4-ylmethylamino)ethyl]azepan-3-yl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCC4CC[NH2+]CC4

Canonical_SMILES O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)NCC1CC[NH2+]CC1

InChI 1/C27H34N4O3/c32-25(29-18-20-13-15-28-16-14-20)19-31-17-5-4-8-24(27(31)34)30-26(33)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-12,20,24,28H,4-5,8,13-19H2,(H,29,32)(H,30,33)/p+1/fC27H35N4O3/h28-30H/q+1

InChI_3D 1S/C27H34N4O3/c32-25(29-18-20-13-15-28-16-14-20)19-31-17-5-4-8-24(27(31)34)30-26(33)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-12,20,24,28H,4-5,8,13-19H2,(H,29,32)(H,30,33)/p+1/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,16,17,4,5,18,6,7,8,9,19,20,22,23,21,27,26,25,10,11,12,24,15,14,13,28,31,30,29,34,33,32/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;;;s17;s19;s20;s13s18;s19s20;s15;s25;s22s23;s13s21s26;s14s24;s15s27;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s30;s31;s28;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;-1.6231,8.4034,0;-.3061,7.2739,0;.4188,1.7552,0;-.9688,9.1664,0;.3483,8.0369,0;-1.6255,.8001,0;-1.2885,7.461,0;-.4723,3.2011,0;-1.309,5.7111,0;.0203,8.9871,0;-.484,2.2012,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;-2.0583,8.1572,0;-1.9408,8.7895,0;.124,7.0189,0;-.483,6.8063,0;.5343,2.2417,0;.9188,1.7515,0;-1.3996,9.4202,0;-.7945,9.6351,0;.7849,8.2806,0;.6648,7.6499,0;-2.0737,1.0218,0;-1.7817,7.379,0;.0277,3.1953,0;-.9723,3.207,0;-.809,5.7052,0;-1.8089,5.717,0;.0247,9.487,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;.5137,9.0676,0;

Duplicates CHEMBL107805_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107805_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107805_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107805_s0_p7.sdf

Formula	C₂₇H₃₅N₄O₃
MW	463.6
InChIKey	CIPCLAWYPAQMQV-HXZBISQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.843
PSA	95.12
MR	140.829
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.13898
PM7_Total_Energy_ev	-5414.318
PM7_Electronic_Energy_ev	-50100.1063
PM7_Dipole_Debye	30.10836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	496.43
PM7_COSMO_Volue_cubic_ang	579.56
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-7.1735
PM7_Electronigativity_ev	7.1735
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	7.271315847110357
OPENEYE_Name	~{N}-[(3~{S})-2-oxo-1-[2-oxo-2-(piperidin-1-ium-4-ylmethylamino)ethyl]azepan-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCC4CC[NH2+]CC4
Canonical_SMILES	O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)NCC1CC[NH2+]CC1
InChI	1/C27H34N4O3/c32-25(29-18-20-13-15-28-16-14-20)19-31-17-5-4-8-24(27(31)34)30-26(33)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-12,20,24,28H,4-5,8,13-19H2,(H,29,32)(H,30,33)/p+1/fC27H35N4O3/h28-30H/q+1
InChI_3D	1S/C27H34N4O3/c32-25(29-18-20-13-15-28-16-14-20)19-31-17-5-4-8-24(27(31)34)30-26(33)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-12,20,24,28H,4-5,8,13-19H2,(H,29,32)(H,30,33)/p+1/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,16,17,4,5,18,6,7,8,9,19,20,22,23,21,27,26,25,10,11,12,24,15,14,13,28,31,30,29,34,33,32/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;;;s17;s19;s20;s13s18;s19s20;s15;s25;s22s23;s13s21s26;s14s24;s15s27;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s30;s31;s28;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;-1.6231,8.4034,0;-.3061,7.2739,0;.4188,1.7552,0;-.9688,9.1664,0;.3483,8.0369,0;-1.6255,.8001,0;-1.2885,7.461,0;-.4723,3.2011,0;-1.309,5.7111,0;.0203,8.9871,0;-.484,2.2012,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;-2.0583,8.1572,0;-1.9408,8.7895,0;.124,7.0189,0;-.483,6.8063,0;.5343,2.2417,0;.9188,1.7515,0;-1.3996,9.4202,0;-.7945,9.6351,0;.7849,8.2806,0;.6648,7.6499,0;-2.0737,1.0218,0;-1.7817,7.379,0;.0277,3.1953,0;-.9723,3.207,0;-.809,5.7052,0;-1.8089,5.717,0;.0247,9.487,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;.5137,9.0676,0;
Duplicates	CHEMBL107805_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107805_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107805_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107805_s0_p7.sdf