CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192990_p7 (2535445)

Formula C₂₉H₄₀N₅O₂

MW 490.67

InChIKey FJMDODIFGUSAAF-IEUMZNLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 6.0232

PSA 90.46

MR 151.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.58642

PM7_Total_Energy_ev -5619.12524

PM7_Electronic_Energy_ev -58568.43479

PM7_Dipole_Debye 9.94229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev -2.459

PM7_COSMO_Area_square_ang 505.7

PM7_COSMO_Volue_cubic_ang 634.75

PM7_Electron_Affinity_ev 2.459

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -6.517

PM7_Electronigativity_ev 6.517

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 5.233032158698866

OPENEYE_Name (2~{S})-3-(1~{H}-indol-3-yl)-2-[(4-isopropylphenyl)carbamoylamino]-~{N}-(3-piperidin-1-ium-1-ylpropyl)propanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCCC[NH+]3CCCCC3)NC(=O)Nc4ccc(cc4)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)NCCC[NH+]1CCCCC1)Cc1c[nH]c2c1cccc2)Nc1ccc(cc1)C(C)C

InChI 1/C29H39N5O2/c1-21(2)22-11-13-24(14-12-22)32-29(36)33-27(19-23-20-31-26-10-5-4-9-25(23)26)28(35)30-15-8-18-34-16-6-3-7-17-34/h4-5,9-14,20-21,27,31H,3,6-8,15-19H2,1-2H3,(H,30,35)(H2,32,33,36)/p+1/fC29H40N5O2/h30,32-34H/q+1

InChI_3D 1S/C29H39N5O2/c1-21(2)22-11-13-24(14-12-22)32-29(36)33-27(19-23-20-31-26-10-5-4-9-25(23)26)28(35)30-15-8-18-34-16-6-3-7-17-34/h4-5,9-14,20-21,27,31H,3,6-8,15-19H2,1-2H3,(H,30,35)(H2,32,33,36)/p+1/t27-/m0/s1

AuxInfo 1/1/N:22,23,17,1,2,18,19,25,3,6,4,5,7,8,27,20,21,26,24,9,28,11,12,14,10,13,29,15,16,33,30,32,34,31,35,36/E:(1,2)(6,7)(11,12)(13,14)(16,17)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;s17;s17;s18;s19;;;s12;;s25;s25;s11s22s23;s15s24;s9s13;s20s21s26;s14s16;s15s27;s16s29;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s34;s31;/rC:;0,1.0058,0;.868,-.4978,0;7.2439,-4.5921,0;8.4049,-3.3028,0;.868,1.5138,0;6.4969,-3.9194,0;7.6579,-2.6301,0;3.2858,.5023,0;1.736,-.0012,0;8.1941,-4.2803,0;2.6938,-.3125,0;1.736,1.0058,0;6.7001,-2.935,0;2.3607,-2.5236,0;5.0059,-2.5748,0;-4.2274,-4.2125,0;-3.4399,-3.5961,0;-4.0931,-5.2035,0;-2.5086,-3.9745,0;-3.1618,-5.5819,0;10.1637,-4.7083,0;8.8253,-6.1945,0;3.0028,-1.2636,0;.2506,-4.1197,0;-.7005,-4.4287,0;1.2016,-3.8107,0;9.4945,-5.4514,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.3649,-4.9694,0;5.957,-2.2659,0;2.1527,-3.5018,0;4.2628,-1.9057,0;1.6176,-1.8544,0;4.798,-3.553,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.1406,-5.0813,0;8.8806,-3.149,0;.868,2.0138,0;6.0218,-4.0753,0;7.7633,-2.1414,0;3.7858,.5023,0;-4.7034,-4.3656,0;-4.4616,-3.7708,0;-3.8114,-3.2615,0;-3.1745,-3.1724,0;-4.1985,-5.6922,0;-4.5927,-5.184,0;-2.4047,-3.4855,0;-2.0089,-3.991,0;-2.7922,-5.9187,0;-3.4285,-6.0049,0;9.7921,-4.3737,0;10.5352,-5.0428,0;10.4983,-4.3367,0;9.1969,-6.5291,0;8.4538,-5.8599,0;8.4908,-6.566,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.0961,-3.6442,0;.4051,-4.5952,0;-.546,-4.9042,0;-.855,-3.9531,0;1.0472,-3.3352,0;1.3561,-4.2863,0;9.8661,-5.786,0;3.4662,-2.6902,0;2.8483,1.7924,0;6.061,-1.7768,0;2.5243,-3.8363,0;4.3668,-1.4166,0;-2.1319,-5.4118,0;

Duplicates CHEMBL5192990_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192990_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192990_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192990_p7.sdf

Formula	C₂₉H₄₀N₅O₂
MW	490.67
InChIKey	FJMDODIFGUSAAF-IEUMZNLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	6.0232
PSA	90.46
MR	151.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.58642
PM7_Total_Energy_ev	-5619.12524
PM7_Electronic_Energy_ev	-58568.43479
PM7_Dipole_Debye	9.94229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	-2.459
PM7_COSMO_Area_square_ang	505.7
PM7_COSMO_Volue_cubic_ang	634.75
PM7_Electron_Affinity_ev	2.459
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-6.517
PM7_Electronigativity_ev	6.517
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	5.233032158698866
OPENEYE_Name	(2~{S})-3-(1~{H}-indol-3-yl)-2-[(4-isopropylphenyl)carbamoylamino]-~{N}-(3-piperidin-1-ium-1-ylpropyl)propanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCCC[NH+]3CCCCC3)NC(=O)Nc4ccc(cc4)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCCC[NH+]1CCCCC1)Cc1c[nH]c2c1cccc2)Nc1ccc(cc1)C(C)C
InChI	1/C29H39N5O2/c1-21(2)22-11-13-24(14-12-22)32-29(36)33-27(19-23-20-31-26-10-5-4-9-25(23)26)28(35)30-15-8-18-34-16-6-3-7-17-34/h4-5,9-14,20-21,27,31H,3,6-8,15-19H2,1-2H3,(H,30,35)(H2,32,33,36)/p+1/fC29H40N5O2/h30,32-34H/q+1
InChI_3D	1S/C29H39N5O2/c1-21(2)22-11-13-24(14-12-22)32-29(36)33-27(19-23-20-31-26-10-5-4-9-25(23)26)28(35)30-15-8-18-34-16-6-3-7-17-34/h4-5,9-14,20-21,27,31H,3,6-8,15-19H2,1-2H3,(H,30,35)(H2,32,33,36)/p+1/t27-/m0/s1
AuxInfo	1/1/N:22,23,17,1,2,18,19,25,3,6,4,5,7,8,27,20,21,26,24,9,28,11,12,14,10,13,29,15,16,33,30,32,34,31,35,36/E:(1,2)(6,7)(11,12)(13,14)(16,17)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;s17;s17;s18;s19;;;s12;;s25;s25;s11s22s23;s15s24;s9s13;s20s21s26;s14s16;s15s27;s16s29;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s34;s31;/rC:;0,1.0058,0;.868,-.4978,0;7.2439,-4.5921,0;8.4049,-3.3028,0;.868,1.5138,0;6.4969,-3.9194,0;7.6579,-2.6301,0;3.2858,.5023,0;1.736,-.0012,0;8.1941,-4.2803,0;2.6938,-.3125,0;1.736,1.0058,0;6.7001,-2.935,0;2.3607,-2.5236,0;5.0059,-2.5748,0;-4.2274,-4.2125,0;-3.4399,-3.5961,0;-4.0931,-5.2035,0;-2.5086,-3.9745,0;-3.1618,-5.5819,0;10.1637,-4.7083,0;8.8253,-6.1945,0;3.0028,-1.2636,0;.2506,-4.1197,0;-.7005,-4.4287,0;1.2016,-3.8107,0;9.4945,-5.4514,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.3649,-4.9694,0;5.957,-2.2659,0;2.1527,-3.5018,0;4.2628,-1.9057,0;1.6176,-1.8544,0;4.798,-3.553,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.1406,-5.0813,0;8.8806,-3.149,0;.868,2.0138,0;6.0218,-4.0753,0;7.7633,-2.1414,0;3.7858,.5023,0;-4.7034,-4.3656,0;-4.4616,-3.7708,0;-3.8114,-3.2615,0;-3.1745,-3.1724,0;-4.1985,-5.6922,0;-4.5927,-5.184,0;-2.4047,-3.4855,0;-2.0089,-3.991,0;-2.7922,-5.9187,0;-3.4285,-6.0049,0;9.7921,-4.3737,0;10.5352,-5.0428,0;10.4983,-4.3367,0;9.1969,-6.5291,0;8.4538,-5.8599,0;8.4908,-6.566,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.0961,-3.6442,0;.4051,-4.5952,0;-.546,-4.9042,0;-.855,-3.9531,0;1.0472,-3.3352,0;1.3561,-4.2863,0;9.8661,-5.786,0;3.4662,-2.6902,0;2.8483,1.7924,0;6.061,-1.7768,0;2.5243,-3.8363,0;4.3668,-1.4166,0;-2.1319,-5.4118,0;
Duplicates	CHEMBL5192990_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192990_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192990_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192990_p7.sdf