CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193777_s0_p0 (2536321)

Formula C₂₇H₃₅N₃O₂

MW 433.59

InChIKey NWXMJZPBVUSHNC-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.1558

PSA 61.44

MR 131.938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.1006

PM7_Total_Energy_ev -4938.89283

PM7_Electronic_Energy_ev -48237.63261

PM7_Dipole_Debye 5.44108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 446.17

PM7_COSMO_Volue_cubic_ang 572.36

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.0611201117318436

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

SMILES c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCCN4CCCCC4

Canonical_SMILES O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCCN1CCCCC1

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)/f/h28-29H

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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.6264,7.5104,0;2.573,13.865,0;1.8256,14.5381,0;-4.1289,8.3779,0;-4.1289,6.6429,0;2.3696,12.8802,0;.8748,14.2263,0;-3.1237,8.3779,0;-3.1237,6.6429,0;1.4113,12.575,0;.663,13.249,0;-2.616,7.5104,0;-.866,9.5104,0;-.866,5.5104,0;1.0015,11.6552,0;-.2093,12.7456,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,11.7604,0;-.866,8.5104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;-.866,7.5104,0;0,2.0104,0;0,10.0104,0;0,5.0104,0;-1.7321,10.0104,0;-1.7321,5.0104,0;-5.1264,7.5104,0;3.0481,14.0209,0;1.929,15.0273,0;-4.3796,8.8105,0;-4.3796,6.2102,0;2.7411,12.5456,0;.5034,14.5611,0;-2.875,8.8116,0;-2.875,6.2092,0;1.477,11.5006,0;.8975,11.1661,0;-.6849,12.5911,0;-.4126,13.2024,0;.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;-.4973,11.7082,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;.433,9.7604,0;.433,5.2604,0;

Duplicates CHEMBL5193777_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p0.sdf

Formula	C₂₇H₃₅N₃O₂
MW	433.59
InChIKey	NWXMJZPBVUSHNC-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.1558
PSA	61.44
MR	131.938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.1006
PM7_Total_Energy_ev	-4938.89283
PM7_Electronic_Energy_ev	-48237.63261
PM7_Dipole_Debye	5.44108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	446.17
PM7_COSMO_Volue_cubic_ang	572.36
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.0611201117318436
OPENEYE_Name	(3~{S})-~{N}-indan-2-yl-3-phenyl-~{N}'-[2-(1-piperidyl)ethyl]pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCCN4CCCCC4
Canonical_SMILES	O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCCN1CCCCC1
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)/f/h28-29H
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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.6264,7.5104,0;2.573,13.865,0;1.8256,14.5381,0;-4.1289,8.3779,0;-4.1289,6.6429,0;2.3696,12.8802,0;.8748,14.2263,0;-3.1237,8.3779,0;-3.1237,6.6429,0;1.4113,12.575,0;.663,13.249,0;-2.616,7.5104,0;-.866,9.5104,0;-.866,5.5104,0;1.0015,11.6552,0;-.2093,12.7456,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,11.7604,0;-.866,8.5104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;-.866,7.5104,0;0,2.0104,0;0,10.0104,0;0,5.0104,0;-1.7321,10.0104,0;-1.7321,5.0104,0;-5.1264,7.5104,0;3.0481,14.0209,0;1.929,15.0273,0;-4.3796,8.8105,0;-4.3796,6.2102,0;2.7411,12.5456,0;.5034,14.5611,0;-2.875,8.8116,0;-2.875,6.2092,0;1.477,11.5006,0;.8975,11.1661,0;-.6849,12.5911,0;-.4126,13.2024,0;.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;-.4973,11.7082,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;.433,9.7604,0;.433,5.2604,0;
Duplicates	CHEMBL5193777_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193777_s0_p0.sdf