CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192649_s0_p0 (2535060)

Formula C₂₉H₃₉N₃O₂

MW 461.65

InChIKey RJWGRRDZWNSOEA-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 76

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 3.77

logP 4.4972

PSA 52.65

MR 141.647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.43719

PM7_Total_Energy_ev -5238.52761

PM7_Electronic_Energy_ev -52203.68964

PM7_Dipole_Debye 7.18487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev 0.202

PM7_COSMO_Area_square_ang 506.53

PM7_COSMO_Volue_cubic_ang 601.68

PM7_Electron_Affinity_ev -0.202

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.085

PM7_Electronigativity_ev 4.085

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 1.94625903895498

OPENEYE_Name (3~{S})-~{N}-ethyl-~{N}-indan-2-yl-3-phenyl-~{N}'-[2-(1-piperidyl)ethyl]pentanediamide

SMILES c1ccc(cc1)C(CC(=O)NCCN2CCCCC2)CC(=O)N(C3Cc4ccccc4C3)CC

Canonical_SMILES CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCCN1CCCCC1

InChI 1/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/t26-/m0/s1

AuxInfo 1/1/N:23,27,1,17,4,5,2,3,18,19,8,9,6,7,28,20,21,26,15,16,24,25,12,10,11,29,22,13,14,31,30,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s19;s15s16;;s13;s14;;s23;s26;s12s24s25;s20s21s26;s13s28;s14s22s27;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-4.6264,7.5104,0;4.6247,10.3114,0;4.8339,9.3276,0;-4.1289,6.6429,0;-4.1289,8.3779,0;3.6701,10.6277,0;4.0885,8.6601,0;-3.1237,6.6429,0;-3.1237,8.3779,0;2.9267,9.9503,0;3.1362,8.9653,0;-2.616,7.5104,0;-.866,5.5104,0;-.866,9.5104,0;1.9252,10.0553,0;2.2641,8.4616,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,9.1354,0;0,12.0104,0;-.866,6.5104,0;-.866,8.5104,0;0,3.0104,0;0,11.0104,0;0,4.0104,0;-.866,7.5104,0;0,2.0104,0;0,5.0104,0;0,10.0104,0;-1.7321,5.0104,0;-1.7321,10.0104,0;-5.1264,7.5104,0;4.9973,10.6449,0;5.3093,9.1725,0;-4.3796,6.2102,0;-4.3796,8.8105,0;3.5661,11.1167,0;4.1927,8.171,0;-2.875,6.2092,0;-2.875,8.8116,0;2.029,10.5444,0;1.4496,10.2098,0;1.8925,8.1269,0;2.558,8.0571,0;.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;1.2217,8.7309,0;.5,12.0104,0;-.5,12.0104,0;0,12.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,8.5104,0;-.366,8.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;.433,5.2604,0;

Duplicates CHEMBL5192649_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p0.sdf

Formula	C₂₉H₃₉N₃O₂
MW	461.65
InChIKey	RJWGRRDZWNSOEA-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	76
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	3.77
logP	4.4972
PSA	52.65
MR	141.647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.43719
PM7_Total_Energy_ev	-5238.52761
PM7_Electronic_Energy_ev	-52203.68964
PM7_Dipole_Debye	7.18487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	0.202
PM7_COSMO_Area_square_ang	506.53
PM7_COSMO_Volue_cubic_ang	601.68
PM7_Electron_Affinity_ev	-0.202
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.085
PM7_Electronigativity_ev	4.085
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	1.94625903895498
OPENEYE_Name	(3~{S})-~{N}-ethyl-~{N}-indan-2-yl-3-phenyl-~{N}'-[2-(1-piperidyl)ethyl]pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NCCN2CCCCC2)CC(=O)N(C3Cc4ccccc4C3)CC
Canonical_SMILES	CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCCN1CCCCC1
InChI	1/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/t26-/m0/s1
AuxInfo	1/1/N:23,27,1,17,4,5,2,3,18,19,8,9,6,7,28,20,21,26,15,16,24,25,12,10,11,29,22,13,14,31,30,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s19;s15s16;;s13;s14;;s23;s26;s12s24s25;s20s21s26;s13s28;s14s22s27;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-4.6264,7.5104,0;4.6247,10.3114,0;4.8339,9.3276,0;-4.1289,6.6429,0;-4.1289,8.3779,0;3.6701,10.6277,0;4.0885,8.6601,0;-3.1237,6.6429,0;-3.1237,8.3779,0;2.9267,9.9503,0;3.1362,8.9653,0;-2.616,7.5104,0;-.866,5.5104,0;-.866,9.5104,0;1.9252,10.0553,0;2.2641,8.4616,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,9.1354,0;0,12.0104,0;-.866,6.5104,0;-.866,8.5104,0;0,3.0104,0;0,11.0104,0;0,4.0104,0;-.866,7.5104,0;0,2.0104,0;0,5.0104,0;0,10.0104,0;-1.7321,5.0104,0;-1.7321,10.0104,0;-5.1264,7.5104,0;4.9973,10.6449,0;5.3093,9.1725,0;-4.3796,6.2102,0;-4.3796,8.8105,0;3.5661,11.1167,0;4.1927,8.171,0;-2.875,6.2092,0;-2.875,8.8116,0;2.029,10.5444,0;1.4496,10.2098,0;1.8925,8.1269,0;2.558,8.0571,0;.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;1.2217,8.7309,0;.5,12.0104,0;-.5,12.0104,0;0,12.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.366,8.5104,0;-.366,8.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;.433,5.2604,0;
Duplicates	CHEMBL5192649_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p0.sdf