CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07582 (7046)

Formula C₂₄H₃₈N₄O₄

MW 446.59

InChIKey GCDRFILPPBOJLM-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.2283

PSA 107.61

MR 125.171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.44833

PM7_Total_Energy_ev -5387.06354

PM7_Electronic_Energy_ev -52939.43866

PM7_Dipole_Debye 6.63712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 462.23

PM7_COSMO_Volue_cubic_ang 581.64

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 9.99

PM7_Global_Hardness_ev 4.995

PM7_Global_Softness_ev 0.2002002002002002

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -1.24875

PM7_Electrophilicity_ev 1.937937937937938

OPENEYE_Name ~{N}-[(2~{R},3~{S})-1-[(2~{S})-2-(cyclopentylcarbamoylamino)-3-methyl-butanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

SMILES C(=O)C1(CCC1)C2C(CCN2C(=O)C(C(C)C)NC(=O)NC3CCCC3)NC(=O)C4CC4

Canonical_SMILES O=CC1(CCC1)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)NC1CCCC1)NC(=O)C1CC1

InChI 1/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/f/h25-27H

InChI_3D 1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:21,22,5,6,7,10,11,8,9,14,12,13,15,1,24,16,18,19,23,17,2,3,4,20,27,26,28,25,29,30,31,32/E:(1,2)(3,4)(6,7)(8,9)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s5;s6;s7;s7;;s14;s2s8s9;;s10s11;s14s17;s1s12s13s17;;;s3;s21s22s23;s3s15s17;s2s19;s4s18;s4s23;d1;d2;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s26;s27;s28;/rC:1.3244,2.9673,0;1.6257,-2.3287,0;.4981,3.2926,0;-.3713,5.5233,0;.057,9.3063,0;-.9227,9.5147,0;3.5563,2.831,0;2.483,-3.6008,0;1.7634,-4.2951,0;.1638,8.3106,0;-1.4234,8.6439,0;2.6908,3.3319,0;3.0554,1.9655,0;;-.3065,.9518,0;1.5204,-3.3231,0;1.3133,.9518,0;-.75,7.9043,0;1.0015,0,0;2.1899,2.4664,0;-1.7341,3.4232,0;-2.1022,4.7886,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;.8172,-1.7403,0;.1274,6.3901,0;.13,4.6581,0;.4579,2.4683,0;2.5396,-1.9227,0;1.3634,3.7939,0;-1.3713,5.5218,0;1.325,3.4673,0;.109,9.8036,0;.557,9.307,0;-1.3797,9.7175,0;-.7685,9.9903,0;3.9891,2.5805,0;3.8068,3.2637,0;2.8873,-3.895,0;2.7027,-3.1516,0;1.3067,-4.4986,0;2.043,-4.7096,0;.6528,8.4152,0;.3185,7.8351,0;-1.7563,8.2709,0;-1.8288,8.9366,0;2.9413,3.7647,0;2.2581,3.5824,0;2.8049,1.5327,0;3.4882,1.715,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.0216,-3.358,0;1.7697,.7476,0;-1.1534,7.609,0;1.4904,-.1047,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;-.618,3.3579,0;-.9861,4.7233,0;.3602,-1.9433,0;.6274,6.3909,0;.63,4.6588,0;

Duplicates DB07582

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07582.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07582.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07582.sdf

Formula	C₂₄H₃₈N₄O₄
MW	446.59
InChIKey	GCDRFILPPBOJLM-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.2283
PSA	107.61
MR	125.171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.44833
PM7_Total_Energy_ev	-5387.06354
PM7_Electronic_Energy_ev	-52939.43866
PM7_Dipole_Debye	6.63712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	462.23
PM7_COSMO_Volue_cubic_ang	581.64
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	9.99
PM7_Global_Hardness_ev	4.995
PM7_Global_Softness_ev	0.2002002002002002
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-1.24875
PM7_Electrophilicity_ev	1.937937937937938
OPENEYE_Name	~{N}-[(2~{R},3~{S})-1-[(2~{S})-2-(cyclopentylcarbamoylamino)-3-methyl-butanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILES	C(=O)C1(CCC1)C2C(CCN2C(=O)C(C(C)C)NC(=O)NC3CCCC3)NC(=O)C4CC4
Canonical_SMILES	O=CC1(CCC1)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)NC1CCCC1)NC(=O)C1CC1
InChI	1/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/f/h25-27H
InChI_3D	1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:21,22,5,6,7,10,11,8,9,14,12,13,15,1,24,16,18,19,23,17,2,3,4,20,27,26,28,25,29,30,31,32/E:(1,2)(3,4)(6,7)(8,9)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s5;s6;s7;s7;;s14;s2s8s9;;s10s11;s14s17;s1s12s13s17;;;s3;s21s22s23;s3s15s17;s2s19;s4s18;s4s23;d1;d2;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s26;s27;s28;/rC:1.3244,2.9673,0;1.6257,-2.3287,0;.4981,3.2926,0;-.3713,5.5233,0;.057,9.3063,0;-.9227,9.5147,0;3.5563,2.831,0;2.483,-3.6008,0;1.7634,-4.2951,0;.1638,8.3106,0;-1.4234,8.6439,0;2.6908,3.3319,0;3.0554,1.9655,0;;-.3065,.9518,0;1.5204,-3.3231,0;1.3133,.9518,0;-.75,7.9043,0;1.0015,0,0;2.1899,2.4664,0;-1.7341,3.4232,0;-2.1022,4.7886,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;.8172,-1.7403,0;.1274,6.3901,0;.13,4.6581,0;.4579,2.4683,0;2.5396,-1.9227,0;1.3634,3.7939,0;-1.3713,5.5218,0;1.325,3.4673,0;.109,9.8036,0;.557,9.307,0;-1.3797,9.7175,0;-.7685,9.9903,0;3.9891,2.5805,0;3.8068,3.2637,0;2.8873,-3.895,0;2.7027,-3.1516,0;1.3067,-4.4986,0;2.043,-4.7096,0;.6528,8.4152,0;.3185,7.8351,0;-1.7563,8.2709,0;-1.8288,8.9366,0;2.9413,3.7647,0;2.2581,3.5824,0;2.8049,1.5327,0;3.4882,1.715,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.0216,-3.358,0;1.7697,.7476,0;-1.1534,7.609,0;1.4904,-.1047,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;-.618,3.3579,0;-.9861,4.7233,0;.3602,-1.9433,0;.6274,6.3909,0;.63,4.6588,0;
Duplicates	DB07582
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07582.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07582.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07582.sdf