CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193777_s0_p7 (2536322)

Formula C₂₇H₃₆N₃O₂

MW 434.6

InChIKey NWXMJZPBVUSHNC-MTPSLSMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.37

PSA 62.64

MR 132.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.97891

PM7_Total_Energy_ev -4946.38189

PM7_Electronic_Energy_ev -49083.29584

PM7_Dipole_Debye 22.14381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 436.74

PM7_COSMO_Volue_cubic_ang 572.17

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -7.5095

PM7_Electronigativity_ev 7.5095

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 7.326567526308952

OPENEYE_Name (3~{S})-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-piperidin-1-ium-1-ylethyl)pentanediamide

SMILES c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCC[NH+]4CCCCC4

Canonical_SMILES O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCC[NH+]1CCCCC1

InChI 1/C27H35N3O2/c31-26(28-13-16-30-14-7-2-8-15-30)19-24(21-9-3-1-4-10-21)20-27(32)29-25-17-22-11-5-6-12-23(22)18-25/h1,3-6,9-12,24-25H,2,7-8,13-20H2,(H,28,31)(H,29,32)/p+1/fC27H36N3O2/h28-30H/q+1

InChI_3D 1S/C27H35N3O2/c31-26(28-13-16-30-14-7-2-8-15-30)19-24(21-9-3-1-4-10-21)20-27(32)29-25-17-22-11-5-6-12-23(22)18-25/h1,3-6,9-12,24-25H,2,7-8,13-20H2,(H,28,31)(H,29,32)/p+1/t24-/m0/s1

AuxInfo 1/1/N:1,17,4,5,2,3,18,19,8,9,6,7,26,20,21,25,15,16,24,23,12,10,11,27,22,14,13,30,29,28,32,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(22,23)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s19;s15s16;s13;s14;;s25;s12s23s24;s20s21s25;s13s22;s14s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s28;/rC:-7.565,3.8095,0;-6.1533,13.308,0;-7.1585,13.3412,0;-7.7435,4.7935,0;-6.6256,3.4666,0;-5.6743,12.4237,0;-7.6848,12.4901,0;-6.9747,5.4411,0;-5.8569,4.1142,0;-6.2106,11.5729,0;-7.2171,11.6062,0;-6.0275,5.1048,0;-5.9777,7.7618,0;-3.4006,4.7027,0;-5.9314,10.6054,0;-7.5599,10.6592,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7651,10.0406,0;-5.3334,6.9971,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.6892,6.2323,0;0,2.0104,0;-5.6376,8.7022,0;-2.4161,4.8783,0;-6.9622,7.5863,0;-3.7407,3.7624,0;-7.9474,3.4873,0;-5.8904,13.7332,0;-7.3947,13.7819,0;-8.2139,4.9629,0;-6.5385,2.9742,0;-5.1746,12.4072,0;-8.1845,12.5069,0;-7.064,5.9331,0;-5.3872,3.9428,0;-5.4681,10.7935,0;-5.6958,10.1643,0;-7.8241,10.2346,0;-8.0097,10.8775,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.1117,9.6802,0;-4.9511,7.3192,0;-5.7158,6.6749,0;-4.4272,5.1454,0;-3.6625,5.7897,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.3068,6.5544,0;-5.1453,8.79,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates CHEMBL5193777_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p7.sdf

Formula	C₂₇H₃₆N₃O₂
MW	434.6
InChIKey	NWXMJZPBVUSHNC-MTPSLSMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.37
PSA	62.64
MR	132.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.97891
PM7_Total_Energy_ev	-4946.38189
PM7_Electronic_Energy_ev	-49083.29584
PM7_Dipole_Debye	22.14381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	436.74
PM7_COSMO_Volue_cubic_ang	572.17
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-7.5095
PM7_Electronigativity_ev	7.5095
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	7.326567526308952
OPENEYE_Name	(3~{S})-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-piperidin-1-ium-1-ylethyl)pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCC[NH+]4CCCCC4
Canonical_SMILES	O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCC[NH+]1CCCCC1
InChI	1/C27H35N3O2/c31-26(28-13-16-30-14-7-2-8-15-30)19-24(21-9-3-1-4-10-21)20-27(32)29-25-17-22-11-5-6-12-23(22)18-25/h1,3-6,9-12,24-25H,2,7-8,13-20H2,(H,28,31)(H,29,32)/p+1/fC27H36N3O2/h28-30H/q+1
InChI_3D	1S/C27H35N3O2/c31-26(28-13-16-30-14-7-2-8-15-30)19-24(21-9-3-1-4-10-21)20-27(32)29-25-17-22-11-5-6-12-23(22)18-25/h1,3-6,9-12,24-25H,2,7-8,13-20H2,(H,28,31)(H,29,32)/p+1/t24-/m0/s1
AuxInfo	1/1/N:1,17,4,5,2,3,18,19,8,9,6,7,26,20,21,25,15,16,24,23,12,10,11,27,22,14,13,30,29,28,32,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(22,23)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s19;s15s16;s13;s14;;s25;s12s23s24;s20s21s25;s13s22;s14s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s28;/rC:-7.565,3.8095,0;-6.1533,13.308,0;-7.1585,13.3412,0;-7.7435,4.7935,0;-6.6256,3.4666,0;-5.6743,12.4237,0;-7.6848,12.4901,0;-6.9747,5.4411,0;-5.8569,4.1142,0;-6.2106,11.5729,0;-7.2171,11.6062,0;-6.0275,5.1048,0;-5.9777,7.7618,0;-3.4006,4.7027,0;-5.9314,10.6054,0;-7.5599,10.6592,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7651,10.0406,0;-5.3334,6.9971,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.6892,6.2323,0;0,2.0104,0;-5.6376,8.7022,0;-2.4161,4.8783,0;-6.9622,7.5863,0;-3.7407,3.7624,0;-7.9474,3.4873,0;-5.8904,13.7332,0;-7.3947,13.7819,0;-8.2139,4.9629,0;-6.5385,2.9742,0;-5.1746,12.4072,0;-8.1845,12.5069,0;-7.064,5.9331,0;-5.3872,3.9428,0;-5.4681,10.7935,0;-5.6958,10.1643,0;-7.8241,10.2346,0;-8.0097,10.8775,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.1117,9.6802,0;-4.9511,7.3192,0;-5.7158,6.6749,0;-4.4272,5.1454,0;-3.6625,5.7897,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.3068,6.5544,0;-5.1453,8.79,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	CHEMBL5193777_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p7.sdf