CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188191_s0_p0 (2530146)

Formula C₂₈H₃₇N₃O₂

MW 447.62

InChIKey UENPCGGWUGKNMP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.1071

PSA 52.65

MR 136.84

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.79184

PM7_Total_Energy_ev -5088.46658

PM7_Electronic_Energy_ev -49738.66535

PM7_Dipole_Debye 7.11453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 491.88

PM7_COSMO_Volue_cubic_ang 581.78

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.1385

PM7_Electronigativity_ev 4.1385

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 1.9724959403431994

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

SMILES c1ccc(cc1)C(CC(=O)NCCN2CCCC2)CC(=O)N(C3Cc4ccccc4C3)CC

Canonical_SMILES CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCCN1CCCC1

InChI 1/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/t25-/m0/s1

AuxInfo 1/1/N:22,26,1,4,5,2,3,17,18,8,9,6,7,27,19,20,25,15,16,23,24,12,10,11,28,21,13,14,30,29,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(23,24)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s15s16;;s13;s14;;s22;s25;s12s23s24;s19s20s25;s13s27;s14s21s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-4.134,7.0355,0;-2.0904,13.3933,0;-1.344,14.0675,0;-3.6352,6.1688,0;-3.6379,7.9038,0;-1.8854,12.4087,0;-.3927,13.7572,0;-2.63,6.1703,0;-2.6327,7.9053,0;-.9267,12.1051,0;-.1793,12.7802,0;-2.1236,7.0386,0;-.3706,5.0413,0;-.3767,9.0413,0;-.5154,11.1858,0;.6937,12.2781,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4859,11.2926,0;2.2221,8.5452,0;-.3721,6.0413,0;-.3752,8.0413,0;.4993,2.5426,0;1.3554,9.0439,0;.4977,3.5426,0;-.3736,7.0413,0;.5008,1.5426,0;.4962,4.5426,0;.4886,9.5426,0;-1.2358,4.5399,0;-1.2435,9.5399,0;-4.634,7.0348,0;-2.5657,13.5484,0;-1.4481,14.5566,0;-3.8852,5.7358,0;-3.8891,8.336,0;-2.2565,12.0736,0;-.0218,14.0925,0;-2.3806,5.737,0;-2.3846,8.3394,0;-.9907,11.0305,0;-.4107,10.6969,0;1.1695,12.1243,0;.8963,12.7352,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9832,11.2411,0;2.4715,8.9786,0;1.9728,8.1118,0;2.6555,8.2959,0;.1279,6.042,0;-.8721,6.0405,0;-.8752,8.0405,0;.1248,8.042,0;.9993,2.5434,0;-.0007,2.5418,0;1.106,8.6105,0;1.6047,9.4773,0;-.0023,3.5418,0;.9977,3.5434,0;.1264,7.042,0;.9288,4.7933,0;

Duplicates CHEMBL5188191_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p0.sdf

Formula	C₂₈H₃₇N₃O₂
MW	447.62
InChIKey	UENPCGGWUGKNMP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.1071
PSA	52.65
MR	136.84
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.79184
PM7_Total_Energy_ev	-5088.46658
PM7_Electronic_Energy_ev	-49738.66535
PM7_Dipole_Debye	7.11453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	491.88
PM7_COSMO_Volue_cubic_ang	581.78
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.1385
PM7_Electronigativity_ev	4.1385
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	1.9724959403431994
OPENEYE_Name	(3~{S})-~{N}-ethyl-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-pyrrolidin-1-ylethyl)pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NCCN2CCCC2)CC(=O)N(C3Cc4ccccc4C3)CC
Canonical_SMILES	CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCCN1CCCC1
InChI	1/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/t25-/m0/s1
AuxInfo	1/1/N:22,26,1,4,5,2,3,17,18,8,9,6,7,27,19,20,25,15,16,23,24,12,10,11,28,21,13,14,30,29,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(23,24)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s15s16;;s13;s14;;s22;s25;s12s23s24;s19s20s25;s13s27;s14s21s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-4.134,7.0355,0;-2.0904,13.3933,0;-1.344,14.0675,0;-3.6352,6.1688,0;-3.6379,7.9038,0;-1.8854,12.4087,0;-.3927,13.7572,0;-2.63,6.1703,0;-2.6327,7.9053,0;-.9267,12.1051,0;-.1793,12.7802,0;-2.1236,7.0386,0;-.3706,5.0413,0;-.3767,9.0413,0;-.5154,11.1858,0;.6937,12.2781,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4859,11.2926,0;2.2221,8.5452,0;-.3721,6.0413,0;-.3752,8.0413,0;.4993,2.5426,0;1.3554,9.0439,0;.4977,3.5426,0;-.3736,7.0413,0;.5008,1.5426,0;.4962,4.5426,0;.4886,9.5426,0;-1.2358,4.5399,0;-1.2435,9.5399,0;-4.634,7.0348,0;-2.5657,13.5484,0;-1.4481,14.5566,0;-3.8852,5.7358,0;-3.8891,8.336,0;-2.2565,12.0736,0;-.0218,14.0925,0;-2.3806,5.737,0;-2.3846,8.3394,0;-.9907,11.0305,0;-.4107,10.6969,0;1.1695,12.1243,0;.8963,12.7352,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9832,11.2411,0;2.4715,8.9786,0;1.9728,8.1118,0;2.6555,8.2959,0;.1279,6.042,0;-.8721,6.0405,0;-.8752,8.0405,0;.1248,8.042,0;.9993,2.5434,0;-.0007,2.5418,0;1.106,8.6105,0;1.6047,9.4773,0;-.0023,3.5418,0;.9977,3.5434,0;.1264,7.042,0;.9288,4.7933,0;
Duplicates	CHEMBL5188191_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p0.sdf