CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111837 (12926)

Formula C₃₂H₃₉N₃O₂

MW 497.68

InChIKey NXLUVNLAIMWEEO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.37

logP 7.2621

PSA 65.2

MR 154.068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.34662

PM7_Total_Energy_ev -5606.97811

PM7_Electronic_Energy_ev -57442.32367

PM7_Dipole_Debye 3.21682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 530.37

PM7_COSMO_Volue_cubic_ang 647.46

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 2.9252378747501666

OPENEYE_Name ~{N}-[(1~{R})-2-(dipentylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]naphthalene-2-carboxamide

SMILES c1ccc2cc(ccc2c1)C(=O)NC(C(=O)N(CCCCC)CCCCC)Cc3c[nH]c4c3cccc4

Canonical_SMILES CCCCCN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccc2c(c1)cccc2)CCCCC

InChI 1/C32H39N3O2/c1-3-5-11-19-35(20-12-6-4-2)32(37)30(22-27-23-33-29-16-10-9-15-28(27)29)34-31(36)26-18-17-24-13-7-8-14-25(24)21-26/h7-10,13-18,21,23,30,33H,3-6,11-12,19-20,22H2,1-2H3,(H,34,36)/f/h34H

InChI_3D 1S/C32H39N3O2/c1-3-5-11-19-35(20-12-6-4-2)32(37)30(22-27-23-33-29-16-10-9-15-28(27)29)34-31(36)26-18-17-24-13-7-8-14-25(24)21-26/h7-10,13-18,21,23,30,33H,3-6,11-12,19-20,22H2,1-2H3,(H,34,36)/t30-/m1/s1

AuxInfo 1/1/N:21,22,24,25,26,27,1,2,3,4,28,29,5,6,7,10,8,9,30,31,11,23,12,13,14,16,17,15,18,32,19,20,33,34,35,36,37/E:(1,2)(3,4)(5,6)(11,12)(19,20)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d5s8;d6s11s13;d7;s9d11;d12s15;d10s15;s16;;;;s17;s21;s22;s24;s25;s26;s27;s28;s29;s20s23;s12s18;s19s32;s20s30s31;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;/rC:9.0291,-.356,0;8.8197,-1.3397,0;;0,1.0058,0;8.2839,.3116,0;7.8651,-1.6556,0;.868,-.4978,0;6.5862,.6741,0;5.63,.3654,0;.868,1.5138,0;6.17,-1.2936,0;3.2858,.5023,0;7.3301,.0057,0;7.1219,-.9782,0;1.736,-.0012,0;5.4218,-.6186,0;2.6938,-.3125,0;1.736,1.0058,0;4.4708,-.9275,0;3.6207,-3.1657,0;-1.9391,-2.869,0;5.7806,-6.1441,0;3.0028,-1.2636,0;-.961,-3.077,0;4.8295,-6.4531,0;.0171,-3.2849,0;3.8785,-6.762,0;.9953,-3.4929,0;3.5695,-5.811,0;1.9734,-3.7009,0;3.2605,-4.8599,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;2.9515,-3.9088,0;3.7277,-.2584,0;4.5988,-3.3737,0;9.5044,-.201,0;9.1921,-1.6733,0;-.4327,-.2506,0;-.4337,1.2545,0;8.3881,.8006,0;7.7609,-2.1447,0;.8677,-.9978,0;6.6904,1.1631,0;5.2586,.7001,0;.868,2.0138,0;6.0672,-1.783,0;3.7858,.5023,0;-1.8352,-2.38,0;-2.0431,-3.3581,0;-2.4282,-2.765,0;5.9351,-6.6196,0;5.6261,-5.6686,0;6.2561,-5.9896,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.065,-3.5661,0;-.857,-2.5879,0;4.675,-5.9775,0;4.984,-6.9286,0;-.0868,-3.774,0;.1211,-2.7959,0;3.4029,-6.9165,0;4.0329,-7.2376,0;.8913,-3.982,0;1.0992,-3.0038,0;4.045,-5.6565,0;3.0939,-5.9655,0;1.8694,-4.1899,0;2.0774,-3.2118,0;3.736,-4.7054,0;2.785,-5.0144,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.6344,-2.2403,0;

Duplicates CHEMBL111837

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111837.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111837.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111837.sdf

Formula	C₃₂H₃₉N₃O₂
MW	497.68
InChIKey	NXLUVNLAIMWEEO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.37
logP	7.2621
PSA	65.2
MR	154.068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.34662
PM7_Total_Energy_ev	-5606.97811
PM7_Electronic_Energy_ev	-57442.32367
PM7_Dipole_Debye	3.21682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	530.37
PM7_COSMO_Volue_cubic_ang	647.46
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	2.9252378747501666
OPENEYE_Name	~{N}-[(1~{R})-2-(dipentylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]naphthalene-2-carboxamide
SMILES	c1ccc2cc(ccc2c1)C(=O)NC(C(=O)N(CCCCC)CCCCC)Cc3c[nH]c4c3cccc4
Canonical_SMILES	CCCCCN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccc2c(c1)cccc2)CCCCC
InChI	1/C32H39N3O2/c1-3-5-11-19-35(20-12-6-4-2)32(37)30(22-27-23-33-29-16-10-9-15-28(27)29)34-31(36)26-18-17-24-13-7-8-14-25(24)21-26/h7-10,13-18,21,23,30,33H,3-6,11-12,19-20,22H2,1-2H3,(H,34,36)/f/h34H
InChI_3D	1S/C32H39N3O2/c1-3-5-11-19-35(20-12-6-4-2)32(37)30(22-27-23-33-29-16-10-9-15-28(27)29)34-31(36)26-18-17-24-13-7-8-14-25(24)21-26/h7-10,13-18,21,23,30,33H,3-6,11-12,19-20,22H2,1-2H3,(H,34,36)/t30-/m1/s1
AuxInfo	1/1/N:21,22,24,25,26,27,1,2,3,4,28,29,5,6,7,10,8,9,30,31,11,23,12,13,14,16,17,15,18,32,19,20,33,34,35,36,37/E:(1,2)(3,4)(5,6)(11,12)(19,20)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d5s8;d6s11s13;d7;s9d11;d12s15;d10s15;s16;;;;s17;s21;s22;s24;s25;s26;s27;s28;s29;s20s23;s12s18;s19s32;s20s30s31;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;/rC:9.0291,-.356,0;8.8197,-1.3397,0;;0,1.0058,0;8.2839,.3116,0;7.8651,-1.6556,0;.868,-.4978,0;6.5862,.6741,0;5.63,.3654,0;.868,1.5138,0;6.17,-1.2936,0;3.2858,.5023,0;7.3301,.0057,0;7.1219,-.9782,0;1.736,-.0012,0;5.4218,-.6186,0;2.6938,-.3125,0;1.736,1.0058,0;4.4708,-.9275,0;3.6207,-3.1657,0;-1.9391,-2.869,0;5.7806,-6.1441,0;3.0028,-1.2636,0;-.961,-3.077,0;4.8295,-6.4531,0;.0171,-3.2849,0;3.8785,-6.762,0;.9953,-3.4929,0;3.5695,-5.811,0;1.9734,-3.7009,0;3.2605,-4.8599,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;2.9515,-3.9088,0;3.7277,-.2584,0;4.5988,-3.3737,0;9.5044,-.201,0;9.1921,-1.6733,0;-.4327,-.2506,0;-.4337,1.2545,0;8.3881,.8006,0;7.7609,-2.1447,0;.8677,-.9978,0;6.6904,1.1631,0;5.2586,.7001,0;.868,2.0138,0;6.0672,-1.783,0;3.7858,.5023,0;-1.8352,-2.38,0;-2.0431,-3.3581,0;-2.4282,-2.765,0;5.9351,-6.6196,0;5.6261,-5.6686,0;6.2561,-5.9896,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.065,-3.5661,0;-.857,-2.5879,0;4.675,-5.9775,0;4.984,-6.9286,0;-.0868,-3.774,0;.1211,-2.7959,0;3.4029,-6.9165,0;4.0329,-7.2376,0;.8913,-3.982,0;1.0992,-3.0038,0;4.045,-5.6565,0;3.0939,-5.9655,0;1.8694,-4.1899,0;2.0774,-3.2118,0;3.736,-4.7054,0;2.785,-5.0144,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.6344,-2.2403,0;
Duplicates	CHEMBL111837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111837.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111837.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111837.sdf