CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190873_m2_p7 (2533133)

Formula C₃₇H₄₅N₆O₃

MW 621.8

InChIKey IVPHMOVVMKAGJK-NKAPGDHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 5.7726

PSA 98.38

MR 193.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.54172

PM7_Total_Energy_ev -7147.27567

PM7_Electronic_Energy_ev -78376.25505

PM7_Dipole_Debye 28.44732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 625.53

PM7_COSMO_Volue_cubic_ang 778.3

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 6.159

PM7_Global_Hardness_ev 3.0795

PM7_Global_Softness_ev 0.324728040266277

PM7_Chemical_Potential_ev -6.7695

PM7_Electronigativity_ev 6.7695

PM7_Back_Donation_Energy_ev -0.769875

PM7_Electrophilicity_ev 7.440514734534827

OPENEYE_Name (3~{R})-~{N}-cyclopropyl-1-[3-(1,1-dimethyl-2-oxo-2-piperazin-4-ium-1-yl-ethoxy)phenyl]-~{N}-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(cc(c1)OC(C(=O)N2CC[NH2+]CC2)(C)C)N3CCCC(C3)C(=O)N(C4CC4)Cc5ccc(cc5)c6c[nH]c7c6cccn7

Canonical_SMILES O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]c2c1cccn2)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CC[NH2+]CC1)(C)C

InChI 1/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/p+1/fC37H45N6O3/h38,40H/q+1

InChI_3D 1S/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/p+1/t28-/m1/s1

AuxInfo 1/1/N:34,35,1,2,22,23,8,9,3,6,7,4,5,24,25,11,27,28,26,29,30,10,12,36,31,16,14,32,33,17,18,13,15,19,20,21,37,40,38,39,42,41,43,44,45,46/E:(1,2)(10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;s1;;s2;;s3;s4d5;d12s13s14;s6d7;s8d10;d9s10;d13;;;;s22;;s24;s22;;;s27;s28;;s20s23s31;s24s25;;;s16;s21s34s35;d11s19;s12s19;s27s28;s17s26s31;s21s29s30;s20s33s36;d20;d21;s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s39;s40;s40;/rC:-.0185,9.4049,0;;.868,.5079,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;.0217,8.4056,0;.8327,9.9396,0;1.7556,8.4704,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.0028,1.262,0;2.6938,.311,0;3.6242,3.174,0;.9044,7.9357,0;1.724,9.4751,0;1.736,-1.0071,0;3.5732,5.8193,0;3.1313,12.4046,0;.1275,5.3933,0;1.0123,4.9272,0;5.9198,6.4412,0;6.8029,5.972,0;.0915,6.3979,0;-.1496,13.1579,0;.6611,14.6916,0;.7389,12.6882,0;1.5497,14.2219,0;1.8254,6.4601,0;1.8614,5.4555,0;5.954,5.4399,0;4.1679,11.4425,0;2.1693,11.368,0;3.9332,4.1251,0;3.1686,11.4053,0;.868,-1.5037,0;2.6938,-1.3184,0;-.1929,14.162,0;.9402,6.9363,0;1.5842,13.2225,0;4.2423,5.0761,0;3.8822,6.7703,0;3.9781,12.9365,0;3.2059,10.406,0;-.4609,9.6379,0;-.4337,.2487,0;.868,1.0079,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-.4017,8.1397,0;.8126,10.4392,0;2.1969,8.2354,0;-.4327,-1.2564,0;3.7858,-.5036,0;-.0256,4.9174,0;-.3678,5.462,0;1.3468,4.5557,0;.7052,4.5326,0;6.0744,6.9167,0;5.4247,6.511,0;7.1379,5.6008,0;7.1105,6.3662,0;-.3973,6.2925,0;-.0981,6.8606,0;-.3021,12.6817,0;-.6452,13.2244,0;.3271,15.0637,0;.9688,15.0857,0;1.0751,12.318,0;.4324,12.2932,0;1.7035,14.6976,0;2.0449,14.1525,0;1.9813,6.9351,0;2.3204,6.39,0;2.0482,4.9917,0;6.1417,4.9764,0;4.1493,11.9422,0;4.1866,10.9429,0;4.6676,11.4612,0;2.188,10.8683,0;2.1507,11.8676,0;1.6697,11.3493,0;3.4577,4.2796,0;4.4087,3.9705,0;2.8483,-1.7939,0;-.6815,14.0559,0;-.3804,14.6255,0;

Duplicates CHEMBL5190873_m2_p7;CHEMBL5222082_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p7.sdf

Formula	C₃₇H₄₅N₆O₃
MW	621.8
InChIKey	IVPHMOVVMKAGJK-NKAPGDHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	5.7726
PSA	98.38
MR	193.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.54172
PM7_Total_Energy_ev	-7147.27567
PM7_Electronic_Energy_ev	-78376.25505
PM7_Dipole_Debye	28.44732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	625.53
PM7_COSMO_Volue_cubic_ang	778.3
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	6.159
PM7_Global_Hardness_ev	3.0795
PM7_Global_Softness_ev	0.324728040266277
PM7_Chemical_Potential_ev	-6.7695
PM7_Electronigativity_ev	6.7695
PM7_Back_Donation_Energy_ev	-0.769875
PM7_Electrophilicity_ev	7.440514734534827
OPENEYE_Name	(3~{R})-~{N}-cyclopropyl-1-[3-(1,1-dimethyl-2-oxo-2-piperazin-4-ium-1-yl-ethoxy)phenyl]-~{N}-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC(C(=O)N2CC[NH2+]CC2)(C)C)N3CCCC(C3)C(=O)N(C4CC4)Cc5ccc(cc5)c6c[nH]c7c6cccn7
Canonical_SMILES	O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]c2c1cccn2)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CC[NH2+]CC1)(C)C
InChI	1/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/p+1/fC37H45N6O3/h38,40H/q+1
InChI_3D	1S/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/p+1/t28-/m1/s1
AuxInfo	1/1/N:34,35,1,2,22,23,8,9,3,6,7,4,5,24,25,11,27,28,26,29,30,10,12,36,31,16,14,32,33,17,18,13,15,19,20,21,37,40,38,39,42,41,43,44,45,46/E:(1,2)(10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;s1;;s2;;s3;s4d5;d12s13s14;s6d7;s8d10;d9s10;d13;;;;s22;;s24;s22;;;s27;s28;;s20s23s31;s24s25;;;s16;s21s34s35;d11s19;s12s19;s27s28;s17s26s31;s21s29s30;s20s33s36;d20;d21;s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s39;s40;s40;/rC:-.0185,9.4049,0;;.868,.5079,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;.0217,8.4056,0;.8327,9.9396,0;1.7556,8.4704,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.0028,1.262,0;2.6938,.311,0;3.6242,3.174,0;.9044,7.9357,0;1.724,9.4751,0;1.736,-1.0071,0;3.5732,5.8193,0;3.1313,12.4046,0;.1275,5.3933,0;1.0123,4.9272,0;5.9198,6.4412,0;6.8029,5.972,0;.0915,6.3979,0;-.1496,13.1579,0;.6611,14.6916,0;.7389,12.6882,0;1.5497,14.2219,0;1.8254,6.4601,0;1.8614,5.4555,0;5.954,5.4399,0;4.1679,11.4425,0;2.1693,11.368,0;3.9332,4.1251,0;3.1686,11.4053,0;.868,-1.5037,0;2.6938,-1.3184,0;-.1929,14.162,0;.9402,6.9363,0;1.5842,13.2225,0;4.2423,5.0761,0;3.8822,6.7703,0;3.9781,12.9365,0;3.2059,10.406,0;-.4609,9.6379,0;-.4337,.2487,0;.868,1.0079,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-.4017,8.1397,0;.8126,10.4392,0;2.1969,8.2354,0;-.4327,-1.2564,0;3.7858,-.5036,0;-.0256,4.9174,0;-.3678,5.462,0;1.3468,4.5557,0;.7052,4.5326,0;6.0744,6.9167,0;5.4247,6.511,0;7.1379,5.6008,0;7.1105,6.3662,0;-.3973,6.2925,0;-.0981,6.8606,0;-.3021,12.6817,0;-.6452,13.2244,0;.3271,15.0637,0;.9688,15.0857,0;1.0751,12.318,0;.4324,12.2932,0;1.7035,14.6976,0;2.0449,14.1525,0;1.9813,6.9351,0;2.3204,6.39,0;2.0482,4.9917,0;6.1417,4.9764,0;4.1493,11.9422,0;4.1866,10.9429,0;4.6676,11.4612,0;2.188,10.8683,0;2.1507,11.8676,0;1.6697,11.3493,0;3.4577,4.2796,0;4.4087,3.9705,0;2.8483,-1.7939,0;-.6815,14.0559,0;-.3804,14.6255,0;
Duplicates	CHEMBL5190873_m2_p7;CHEMBL5222082_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p7.sdf