CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190251 (104345)

Formula C₃₂H₃₃N₅O₁₀

MW 647.64

InChIKey NVHRBQOZEMFKLD-ZGVGGALFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.08

logP 1.7217

PSA 239.32

MR 167.197

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.80492

PM7_Total_Energy_ev -8260.42509

PM7_Electronic_Energy_ev -83909.44358

PM7_Dipole_Debye 9.74366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 586.46

PM7_COSMO_Volue_cubic_ang 733.74

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.0453153479566524

OPENEYE_Name (2~{R})-2-[[(4~{S})-4-carboxy-4-[[4-[[(6~{S})-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynyl-amino]benzoyl]amino]butanoyl]amino]pentanedioic acid

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)C2c3cc4c(cc3CC2)nc([nH]c4=O)CO

Canonical_SMILES C#CCN([C@H]1CCc2c1cc1c(c2)nc([nH]c1=O)CO)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O

InChI 1/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/f/h34-36,40,44,46H

InChI_3D 1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1

AuxInfo 1/1/N:1,2,3,4,22,5,6,29,30,23,27,28,25,8,7,26,10,12,14,11,9,32,31,13,24,16,18,19,17,15,21,20,33,36,35,34,37,47,40,41,44,39,38,43,46,42,45/E:(3,4)(6,7)(40,41)(44,45)(46,47)/F:1,2,3,4,22,5,6,29,30,23,27,28,25,8,7,26,10,12,14,11,9,32,31,13,24,16,18,19,17,15,21,20,33,36,35,34,37,47,40,44,41,39,38,46,43,45,42/E:(3,4)(6,7)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s3d4;s7;s8d11;d8s9;s5d6;s9;;s10;;;;;s12;s22;s11s23;s2;s16;s18;s19;s27;s28;s20s29;s21s30;s13d16;s15s16;s17s31;s18s32;s14s24s25;d15;d17;d18;d19;d20;d21;s19;s20;s21;s26;s1;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s44;s45;s46;s47;/rC:8.5447,.6901,0;7.6789,1.1904,0;5.0805,4.7042,0;6.8155,4.7036,0;5.0801,3.699,0;6.8151,3.6984,0;2.6012,1.5124,0;2.6037,-.4989,0;1.7357,1.0057,0;5.9482,5.2014,0;3.4726,1.0054,0;3.4722,-.0024,0;1.7371,0,0;5.9475,3.191,0;.8679,1.5135,0;;5.9485,6.2014,0;6.816,10.7011,0;5.9515,15.2014,0;7.815,7.7008,0;4.9505,12.2017,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;6.813,1.6907,0;-.8653,-.5012,0;6.8157,9.7011,0;5.9512,14.2014,0;6.8154,8.7011,0;5.9509,13.2014,0;6.815,7.7011,0;5.9505,12.2014,0;.8679,-.4978,0;0,1.0057,0;6.8147,6.7011,0;5.9502,11.2014,0;5.9471,2.191,0;.8679,2.5135,0;5.0826,6.7017,0;7.6822,11.2008,0;5.0857,15.7017,0;8.3147,6.8346,0;4.4502,11.3359,0;6.8177,15.7011,0;8.3153,8.5666,0;4.4508,13.0679,0;-1.7306,-1.0025,0;8.9776,.44,0;4.6479,4.955,0;7.2482,4.9541,0;4.6463,3.4504,0;7.2488,3.4495,0;2.6005,2.0124,0;2.6029,-.9989,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;7.0631,2.1236,0;6.5629,1.2578,0;-.6147,-.9339,0;-1.1159,-.0686,0;7.3157,9.7009,0;6.3157,9.7013,0;5.4512,14.2016,0;6.4512,14.2012,0;7.3154,8.7009,0;6.3154,8.7013,0;5.4509,13.2016,0;6.4509,13.2012,0;6.315,7.7013,0;6.4505,12.2012,0;-.4337,1.2544,0;7.2476,6.4509,0;5.5171,10.9515,0;6.8179,16.2011,0;8.8153,8.5664,0;3.9508,13.0681,0;-1.7299,-1.5025,0;

Duplicates ChEBI190251

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190251.sdf

Formula	C₃₂H₃₃N₅O₁₀
MW	647.64
InChIKey	NVHRBQOZEMFKLD-ZGVGGALFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.08
logP	1.7217
PSA	239.32
MR	167.197
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.80492
PM7_Total_Energy_ev	-8260.42509
PM7_Electronic_Energy_ev	-83909.44358
PM7_Dipole_Debye	9.74366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	586.46
PM7_COSMO_Volue_cubic_ang	733.74
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.0453153479566524
OPENEYE_Name	(2~{R})-2-[[(4~{S})-4-carboxy-4-[[4-[[(6~{S})-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynyl-amino]benzoyl]amino]butanoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)C2c3cc4c(cc3CC2)nc([nH]c4=O)CO
Canonical_SMILES	C#CCN([C@H]1CCc2c1cc1c(c2)nc([nH]c1=O)CO)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O
InChI	1/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/f/h34-36,40,44,46H
InChI_3D	1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1
AuxInfo	1/1/N:1,2,3,4,22,5,6,29,30,23,27,28,25,8,7,26,10,12,14,11,9,32,31,13,24,16,18,19,17,15,21,20,33,36,35,34,37,47,40,41,44,39,38,43,46,42,45/E:(3,4)(6,7)(40,41)(44,45)(46,47)/F:1,2,3,4,22,5,6,29,30,23,27,28,25,8,7,26,10,12,14,11,9,32,31,13,24,16,18,19,17,15,21,20,33,36,35,34,37,47,40,44,41,39,38,46,43,45,42/E:(3,4)(6,7)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s3d4;s7;s8d11;d8s9;s5d6;s9;;s10;;;;;s12;s22;s11s23;s2;s16;s18;s19;s27;s28;s20s29;s21s30;s13d16;s15s16;s17s31;s18s32;s14s24s25;d15;d17;d18;d19;d20;d21;s19;s20;s21;s26;s1;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s44;s45;s46;s47;/rC:8.5447,.6901,0;7.6789,1.1904,0;5.0805,4.7042,0;6.8155,4.7036,0;5.0801,3.699,0;6.8151,3.6984,0;2.6012,1.5124,0;2.6037,-.4989,0;1.7357,1.0057,0;5.9482,5.2014,0;3.4726,1.0054,0;3.4722,-.0024,0;1.7371,0,0;5.9475,3.191,0;.8679,1.5135,0;;5.9485,6.2014,0;6.816,10.7011,0;5.9515,15.2014,0;7.815,7.7008,0;4.9505,12.2017,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;6.813,1.6907,0;-.8653,-.5012,0;6.8157,9.7011,0;5.9512,14.2014,0;6.8154,8.7011,0;5.9509,13.2014,0;6.815,7.7011,0;5.9505,12.2014,0;.8679,-.4978,0;0,1.0057,0;6.8147,6.7011,0;5.9502,11.2014,0;5.9471,2.191,0;.8679,2.5135,0;5.0826,6.7017,0;7.6822,11.2008,0;5.0857,15.7017,0;8.3147,6.8346,0;4.4502,11.3359,0;6.8177,15.7011,0;8.3153,8.5666,0;4.4508,13.0679,0;-1.7306,-1.0025,0;8.9776,.44,0;4.6479,4.955,0;7.2482,4.9541,0;4.6463,3.4504,0;7.2488,3.4495,0;2.6005,2.0124,0;2.6029,-.9989,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;7.0631,2.1236,0;6.5629,1.2578,0;-.6147,-.9339,0;-1.1159,-.0686,0;7.3157,9.7009,0;6.3157,9.7013,0;5.4512,14.2016,0;6.4512,14.2012,0;7.3154,8.7009,0;6.3154,8.7013,0;5.4509,13.2016,0;6.4509,13.2012,0;6.315,7.7013,0;6.4505,12.2012,0;-.4337,1.2544,0;7.2476,6.4509,0;5.5171,10.9515,0;6.8179,16.2011,0;8.8153,8.5664,0;3.9508,13.0681,0;-1.7299,-1.5025,0;
Duplicates	ChEBI190251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190251.sdf