CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189513 (103721)

Formula C₂₇H₂₆N₄O₃

MW 454.53

InChIKey ZRHVZESIBKIHCH-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.1875

PSA 91.4

MR 136.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.67395

PM7_Total_Energy_ev -5298.50534

PM7_Electronic_Energy_ev -47018.0674

PM7_Dipole_Debye 4.96285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 462.83

PM7_COSMO_Volue_cubic_ang 539.73

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.0151762547348486

OPENEYE_Name ~{N}-[(6~{a}~{S},8~{S})-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6~{a},7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyridine-3-carboxamide

SMILES c1cc(c(c(c1)C)C)c2ccc3c(c2)C(=O)N4CCC(CC4C(=O)N3)NC(=O)c5cccnc5

Canonical_SMILES O=C(c1cccnc1)N[C@H]1CCN2[C@@H](C1)C(=O)Nc1c(C2=O)cc(cc1)c1cccc(c1C)C

InChI 1/C27H26N4O3/c1-16-5-3-7-21(17(16)2)18-8-9-23-22(13-18)27(34)31-12-10-20(14-24(31)26(33)30-23)29-25(32)19-6-4-11-28-15-19/h3-9,11,13,15,20,24H,10,12,14H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C27H26N4O3/c1-16-5-3-7-21(17(16)2)18-8-9-23-22(13-18)27(34)31-12-10-20(14-24(31)26(33)30-23)29-25(32)19-6-4-11-28-15-19/h3-9,11,13,15,20,24H,10,12,14H2,1-2H3,(H,29,32)(H,30,33)/t20-,24-/m0/s1

AuxInfo 1/1/N:26,27,1,2,6,5,3,4,7,21,9,23,8,22,10,15,16,11,14,25,12,13,17,24,20,19,18,28,31,29,30,34,33,32/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;s2;;s4d8;s3s11;s8;s5d10;d6;d12s15;s7d13;s13;;s14;;;s21;s19s22;s21s22;s15;s16;d9s10;s17s19;s18s23s24;s20s25;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s29;s31;/rC:-2.7356,-2.5715,0;9.659,3.142,0;-2.0062,-1.8873,0;;9.1232,2.2977,0;-2.5134,-3.5465,0;.7377,.6898,0;1.2003,-1.2778,0;9.1906,4.0315,0;7.6555,3.2231,0;.2313,-.9837,0;-1.0449,-2.1811,0;1.9312,-.584,0;8.1238,2.3337,0;-1.5521,-3.8403,0;-.813,-3.1591,0;1.6999,.3997,0;2.8446,-1.0154,0;3.3333,1.1944,0;7.5917,1.487,0;5.451,-.9405,0;4.9146,.7195,0;4.4941,-1.2472,0;3.962,.4062,0;5.6612,.0428,0;-1.3299,-4.8153,0;.1434,-3.4514,0;8.1865,4.0765,0;2.3292,1.193,0;3.7517,-.5772,0;6.5924,1.5245,0;2.849,-2.0154,0;3.7665,2.0957,0;8.0589,.6029,0;-3.2137,-2.4253,0;10.1586,3.1219,0;-2.1195,-1.4003,0;-.4785,.1449,0;9.3561,1.8552,0;-2.8795,-3.887,0;.6239,1.1767,0;1.3154,-1.7644,0;9.4585,4.4536,0;7.1558,3.2411,0;5.9507,-.959,0;5.5191,-1.4358,0;4.6793,1.1607,0;5.3089,1.0269,0;4.7275,-1.6894,0;4.0995,-1.5542,0;4.334,.0721,0;6.1244,-.1454,0;-.8424,-4.7042,0;-1.8174,-4.9264,0;-1.2188,-5.3028,0;.2895,-2.9732,0;-.0028,-3.9295,0;.6215,-3.5975,0;2.1114,1.6431,0;6.3588,1.9666,0;

Duplicates ChEBI189513

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189513.sdf

Formula	C₂₇H₂₆N₄O₃
MW	454.53
InChIKey	ZRHVZESIBKIHCH-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.1875
PSA	91.4
MR	136.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.67395
PM7_Total_Energy_ev	-5298.50534
PM7_Electronic_Energy_ev	-47018.0674
PM7_Dipole_Debye	4.96285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	462.83
PM7_COSMO_Volue_cubic_ang	539.73
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.0151762547348486
OPENEYE_Name	~{N}-[(6~{a}~{S},8~{S})-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6~{a},7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyridine-3-carboxamide
SMILES	c1cc(c(c(c1)C)C)c2ccc3c(c2)C(=O)N4CCC(CC4C(=O)N3)NC(=O)c5cccnc5
Canonical_SMILES	O=C(c1cccnc1)N[C@H]1CCN2[C@@H](C1)C(=O)Nc1c(C2=O)cc(cc1)c1cccc(c1C)C
InChI	1/C27H26N4O3/c1-16-5-3-7-21(17(16)2)18-8-9-23-22(13-18)27(34)31-12-10-20(14-24(31)26(33)30-23)29-25(32)19-6-4-11-28-15-19/h3-9,11,13,15,20,24H,10,12,14H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C27H26N4O3/c1-16-5-3-7-21(17(16)2)18-8-9-23-22(13-18)27(34)31-12-10-20(14-24(31)26(33)30-23)29-25(32)19-6-4-11-28-15-19/h3-9,11,13,15,20,24H,10,12,14H2,1-2H3,(H,29,32)(H,30,33)/t20-,24-/m0/s1
AuxInfo	1/1/N:26,27,1,2,6,5,3,4,7,21,9,23,8,22,10,15,16,11,14,25,12,13,17,24,20,19,18,28,31,29,30,34,33,32/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;s2;;s4d8;s3s11;s8;s5d10;d6;d12s15;s7d13;s13;;s14;;;s21;s19s22;s21s22;s15;s16;d9s10;s17s19;s18s23s24;s20s25;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s29;s31;/rC:-2.7356,-2.5715,0;9.659,3.142,0;-2.0062,-1.8873,0;;9.1232,2.2977,0;-2.5134,-3.5465,0;.7377,.6898,0;1.2003,-1.2778,0;9.1906,4.0315,0;7.6555,3.2231,0;.2313,-.9837,0;-1.0449,-2.1811,0;1.9312,-.584,0;8.1238,2.3337,0;-1.5521,-3.8403,0;-.813,-3.1591,0;1.6999,.3997,0;2.8446,-1.0154,0;3.3333,1.1944,0;7.5917,1.487,0;5.451,-.9405,0;4.9146,.7195,0;4.4941,-1.2472,0;3.962,.4062,0;5.6612,.0428,0;-1.3299,-4.8153,0;.1434,-3.4514,0;8.1865,4.0765,0;2.3292,1.193,0;3.7517,-.5772,0;6.5924,1.5245,0;2.849,-2.0154,0;3.7665,2.0957,0;8.0589,.6029,0;-3.2137,-2.4253,0;10.1586,3.1219,0;-2.1195,-1.4003,0;-.4785,.1449,0;9.3561,1.8552,0;-2.8795,-3.887,0;.6239,1.1767,0;1.3154,-1.7644,0;9.4585,4.4536,0;7.1558,3.2411,0;5.9507,-.959,0;5.5191,-1.4358,0;4.6793,1.1607,0;5.3089,1.0269,0;4.7275,-1.6894,0;4.0995,-1.5542,0;4.334,.0721,0;6.1244,-.1454,0;-.8424,-4.7042,0;-1.8174,-4.9264,0;-1.2188,-5.3028,0;.2895,-2.9732,0;-.0028,-3.9295,0;.6215,-3.5975,0;2.1114,1.6431,0;6.3588,1.9666,0;
Duplicates	ChEBI189513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189513.sdf