CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187830_p7 (2529765)

Formula C₂₂H₃₁N₄O₄

MW 415.51

InChIKey NIPWZZBPFRFZBX-NJEDNPSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.8007

PSA 89.41

MR 117.958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.37246

PM7_Total_Energy_ev -5039.34629

PM7_Electronic_Energy_ev -47342.17084

PM7_Dipole_Debye 12.2724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.655

PM7_LUMO_Energy_ev -3.021

PM7_COSMO_Area_square_ang 406.82

PM7_COSMO_Volue_cubic_ang 514.57

PM7_Electron_Affinity_ev 3.021

PM7_Ionization_Energy_ev 10.655

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -6.838

PM7_Electronigativity_ev 6.838

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 6.124999214042441

OPENEYE_Name methyl ~{N}-[3-[3-[[cyclopropyl-[(2~{R})-morpholin-4-ium-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate

SMILES c1ccc2c(c1)c(cn2CCCNC(=O)OC)CN(C(=O)C3C[NH2+]CCO3)C4CC4

Canonical_SMILES COC(=O)NCCCn1cc(c2c1cccc2)CN(C(=O)[C@H]1C[NH2+]CCO1)C1CC1

InChI 1/C22H30N4O4/c1-29-22(28)24-9-4-11-25-14-16(18-5-2-3-6-19(18)25)15-26(17-7-8-17)21(27)20-13-23-10-12-30-20/h2-3,5-6,14,17,20,23H,4,7-13,15H2,1H3,(H,24,28)/p+1/fC22H31N4O4/h23-24H/q+1

InChI_3D 1S/C22H30N4O4/c1-29-22(28)24-9-4-11-25-14-16(18-5-2-3-6-19(18)25)15-26(17-7-8-17)21(27)20-13-23-10-12-30-20/h2-3,5-6,14,17,20,23H,4,7-13,15H2,1H3,(H,24,28)/p+1/t20-/m1/s1

AuxInfo 1/1/N:18,1,2,20,3,4,11,12,22,13,21,15,14,5,19,7,17,6,8,16,9,10,24,25,23,26,27,28,30,29/E:(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s11;;;s13;s9s14;s11s12;;s7;;s20;s20;s5s8s21;s13s14;s10s22;s9s17s19;d9;d10;s15s16;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.2899,-2.4226,0;4.908,5.3291,0;2.7569,-4.3051,0;1.7667,-4.4445,0;6.9432,-1.3897,0;5.332,-.746,0;6.5702,-2.3232,0;4.959,-1.6795,0;2.1407,-3.5151,0;6.1951,6.488,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;6.3221,-.6059,0;3.9298,5.1211,0;3.3117,-2.2146,0;4.5988,-3.3737,0;5.5771,4.5859,0;5.5763,-2.4728,0;5.217,6.2801,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9114,-4.7806,0;3.1985,-4.0705,0;1.2775,-4.3411,0;1.7496,-4.9443,0;7.2755,-1.0162,0;7.3685,-1.6526,0;4.8426,-.6435,0;5.3485,-.2463,0;7.0599,-2.4243,0;6.5567,-2.823,0;4.5345,-1.4153,0;1.7165,-3.2504,0;6.0912,6.9771,0;6.2991,5.999,0;6.6842,6.592,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.1662,-.1308,0;3.5953,5.4927,0;6.7625,-.369,0;

Duplicates CHEMBL5187830_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187830_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187830_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187830_p7.sdf

Formula	C₂₂H₃₁N₄O₄
MW	415.51
InChIKey	NIPWZZBPFRFZBX-NJEDNPSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.8007
PSA	89.41
MR	117.958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.37246
PM7_Total_Energy_ev	-5039.34629
PM7_Electronic_Energy_ev	-47342.17084
PM7_Dipole_Debye	12.2724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.655
PM7_LUMO_Energy_ev	-3.021
PM7_COSMO_Area_square_ang	406.82
PM7_COSMO_Volue_cubic_ang	514.57
PM7_Electron_Affinity_ev	3.021
PM7_Ionization_Energy_ev	10.655
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-6.838
PM7_Electronigativity_ev	6.838
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	6.124999214042441
OPENEYE_Name	methyl ~{N}-[3-[3-[[cyclopropyl-[(2~{R})-morpholin-4-ium-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate
SMILES	c1ccc2c(c1)c(cn2CCCNC(=O)OC)CN(C(=O)C3C[NH2+]CCO3)C4CC4
Canonical_SMILES	COC(=O)NCCCn1cc(c2c1cccc2)CN(C(=O)[C@H]1C[NH2+]CCO1)C1CC1
InChI	1/C22H30N4O4/c1-29-22(28)24-9-4-11-25-14-16(18-5-2-3-6-19(18)25)15-26(17-7-8-17)21(27)20-13-23-10-12-30-20/h2-3,5-6,14,17,20,23H,4,7-13,15H2,1H3,(H,24,28)/p+1/fC22H31N4O4/h23-24H/q+1
InChI_3D	1S/C22H30N4O4/c1-29-22(28)24-9-4-11-25-14-16(18-5-2-3-6-19(18)25)15-26(17-7-8-17)21(27)20-13-23-10-12-30-20/h2-3,5-6,14,17,20,23H,4,7-13,15H2,1H3,(H,24,28)/p+1/t20-/m1/s1
AuxInfo	1/1/N:18,1,2,20,3,4,11,12,22,13,21,15,14,5,19,7,17,6,8,16,9,10,24,25,23,26,27,28,30,29/E:(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s11;;;s13;s9s14;s11s12;;s7;;s20;s20;s5s8s21;s13s14;s10s22;s9s17s19;d9;d10;s15s16;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.2899,-2.4226,0;4.908,5.3291,0;2.7569,-4.3051,0;1.7667,-4.4445,0;6.9432,-1.3897,0;5.332,-.746,0;6.5702,-2.3232,0;4.959,-1.6795,0;2.1407,-3.5151,0;6.1951,6.488,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;6.3221,-.6059,0;3.9298,5.1211,0;3.3117,-2.2146,0;4.5988,-3.3737,0;5.5771,4.5859,0;5.5763,-2.4728,0;5.217,6.2801,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9114,-4.7806,0;3.1985,-4.0705,0;1.2775,-4.3411,0;1.7496,-4.9443,0;7.2755,-1.0162,0;7.3685,-1.6526,0;4.8426,-.6435,0;5.3485,-.2463,0;7.0599,-2.4243,0;6.5567,-2.823,0;4.5345,-1.4153,0;1.7165,-3.2504,0;6.0912,6.9771,0;6.2991,5.999,0;6.6842,6.592,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.1662,-.1308,0;3.5953,5.4927,0;6.7625,-.369,0;
Duplicates	CHEMBL5187830_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187830_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187830_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187830_p7.sdf